data_global loop_ _publ_author_name 'Angel R J' 'Ross N L' 'Zhao J' 'Sochalski-Kolbus L' 'Kruger H' 'Schmidt B C' _journal_name_full 'European Journal of Mineralogy' _journal_year 2013 _publ_section_title ; STRUCTURAL CONTROLS ON THE ANISOTROPY OF TETRAHEDRAL FRAMEWORKS: THE EXAMPLE OF MONOCLINIC FELDSPARS ; ############################################################################# # # This file contains all the monoclinic feldspars found in the literature # plus 10 new structures. Includes RT and HT structures, but no HP data # # For details see the publication gievn in the data_global block # STRUCTURES NOT INCLUDED HERE # # 1: The structures reported by Taylor (1933) and Chao et al (1940) # have been removed because they have anomalous values of bond lengths # and tetrahedral tilts, because they were not refined # # 2: The three buddingtonite structures of Mookherjee et al (2004) # have been removed because they have anomalous values of bond lengths # and tetrahedral tilts # # 3: H-feldspar (Paulus and Mueller, 1988) because the tilts and strains # are anomalous; presumed due to H-bonding. # # 4: Rb-feldspar (Gasperin, 1971) because the tilts and cell # parameters are anomalous # # EDITS AND CORRECTIONS # # The only editing has been to: # (1) shift the origin of the Ackermann et al data to the usual origin # (2) Relabelling of some atom positions in several data blocks to match # convention # ############################################################################# data_san040x2_monoclinic _audit_creation_method SHELXL-97 _chemical_compound_source ; Bendel and Schmidt (2008) European Journal of Mineralogy, 20:1055-1065 ; _chemical_name_mineral 'cation-exchanged sanidine' _chemical_formula_moiety 'Al1 Ba0.02 K0.40 Na0.58 O8 Si3' _chemical_formula_sum 'Al1 Ba0.02 K0.40 Na0.58 O8 Si3' _chemical_formula_weight 270.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.3463(3) _cell_length_b 12.9877(4) _cell_length_c 7.1683(3) _cell_angle_alpha 90.00 _cell_angle_beta 116.180(2) _cell_angle_gamma 90.00 _cell_volume 697.32(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2742 _cell_measurement_theta_min 4.4523 _cell_measurement_theta_max 29.9838 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.1649 _exptl_crystal_size_mid 0.0972 _exptl_crystal_size_min 0.0561 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.575 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 1.148 _exptl_absorpt_correction_T_min 0.878 _exptl_absorpt_correction_T_max 0.955 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) (compiled Aug 2 2010,13:00:58) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur' _diffrn_detector CCD _diffrn_detector_type 'Oxford Diffraction Eos CCD' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5383 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_sigmaI/netI 0.0232 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 4.46 _diffrn_reflns_theta_max 30.05 _reflns_number_total 1057 _reflns_number_gt 945 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Crysalis (Agilent)' _computing_cell_refinement 'Single (Angel and Finger, 2011)' _computing_data_reduction 'Crysalis (Agilent)' _computing_structure_solution 'none' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+2.8516P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'known structure' _atom_sites_solution_secondary 'known structure' _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1057 _refine_ls_number_parameters 63 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0433 _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0963 _refine_ls_wR_factor_gt 0.0926 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba 0.77698(16) 0.5000 0.1365(2) 0.0421(3) Uani 0.02 2 d SP . . Sr Sr 0.77698(16) 0.5000 0.1365(2) 0.0421(3) Uani 0.00 2 d SP . . Na Na 0.77698(16) 0.5000 0.1365(2) 0.0421(3) Uani 0.58 2 d SP . . K K 0.77698(16) 0.5000 0.1365(2) 0.0421(3) Uani 0.40 2 d SP . . T1 Si 0.50803(9) 0.32001(5) 0.22330(9) 0.01438(17) Uani 0.71 1 d P . . T2 Si 1.19761(9) 0.38344(5) 0.34224(10) 0.01415(17) Uani 0.77 1 d P . . T1A Al 0.50803(9) 0.32001(5) 0.22330(9) 0.01438(17) Uani 0.29 1 d P . . T2A Al 1.19761(9) 0.38344(5) 0.34224(10) 0.01415(17) Uani 0.23 1 d P . . OA1 O 0.5000 0.3590(2) 0.0000 0.0258(6) Uani 1 2 d S . . OA2 O 1.1122(4) 0.5000 0.2852(4) 0.0241(5) Uani 1 2 d S . . OB O 1.3241(3) 0.36280(17) 0.2264(3) 0.0283(4) Uani 1 1 d . . . OC O 0.5253(2) 0.19402(15) 0.2537(3) 0.0229(4) Uani 1 1 d . . . OD O 0.6876(3) 0.37505(15) 0.4056(3) 0.0236(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba 0.0215(6) 0.0567(9) 0.0424(7) 0.000 0.0089(5) 0.000 Sr 0.0215(6) 0.0567(9) 0.0424(7) 0.000 0.0089(5) 0.000 Na 0.0215(6) 0.0567(9) 0.0424(7) 0.000 0.0089(5) 0.000 K 0.0215(6) 0.0567(9) 0.0424(7) 0.000 0.0089(5) 0.000 T1 0.0176(3) 0.0148(3) 0.0115(3) 0.0005(2) 0.0072(2) 0.0024(2) T2 0.0168(3) 0.0113(3) 0.0140(3) 0.0000(2) 0.0065(2) 0.0004(2) T1A 0.0176(3) 0.0148(3) 0.0115(3) 0.0005(2) 0.0072(2) 0.0024(2) T2A 0.0168(3) 0.0113(3) 0.0140(3) 0.0000(2) 0.0065(2) 0.0004(2) OA1 0.0359(15) 0.0243(13) 0.0204(12) 0.000 0.0154(11) 0.000 OA2 0.0263(13) 0.0152(12) 0.0257(13) 0.000 0.0069(11) 0.000 OB 0.0264(9) 0.0339(11) 0.0295(10) -0.0008(8) 0.0169(8) 0.0040(8) OC 0.0225(9) 0.0188(9) 0.0250(9) 0.0021(7) 0.0083(7) 0.0016(7) OD 0.0254(9) 0.0233(9) 0.0174(8) -0.0024(7) 0.0052(7) -0.0015(7) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba OA2 2.516(3) . ? Ba OA1 2.767(2) . ? Ba OA1 2.767(2) 5_665 ? Ba OD 2.860(2) . ? Ba OD 2.860(2) 2_565 ? Ba OB 2.952(2) 6_755 ? Ba OB 2.952(2) 5_765 ? Ba OC 3.133(2) 3 ? Ba OC 3.133(2) 4 ? Ba T1 3.4819(12) . ? Ba T1 3.4819(12) 2_565 ? Ba T2 3.4962(13) 2_565 ? T1 OB 1.642(2) 1_455 ? T1 OC 1.649(2) . ? T1 OA1 1.6518(11) . ? T1 OD 1.6545(19) . ? T2 OB 1.628(2) . ? T2 OD 1.6335(19) 6_756 ? T2 OC 1.637(2) 4 ? T2 OA2 1.6461(12) . ? OA1 T1 1.6518(11) 6_655 ? OA1 Ba 2.767(2) 5_665 ? OA1 Sr 2.767(2) 5_665 ? OA1 Na 2.767(2) 5_665 ? OA1 K 2.767(2) 5_665 ? OA2 T2 1.6461(12) 2_565 ? OB T1 1.642(2) 1_655 ? OB Ba 2.952(2) 5_765 ? OB Sr 2.952(2) 5_765 ? OB Na 2.952(2) 5_765 ? OB K 2.952(2) 5_765 ? OC T2 1.637(2) 4_455 ? OC Ba 3.133(2) 3_445 ? OC Sr 3.133(2) 3_445 ? OC K 3.133(2) 3_445 ? OD T2 1.6335(19) 6_756 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 Ba OA1 138.50(5) . . ? OA2 Ba OA1 138.50(5) . 5_665 ? OA1 Ba OA1 82.86(10) . 5_665 ? OA2 Ba OD 106.63(8) . . ? OA1 Ba OD 55.76(4) . . ? OA1 Ba OD 100.84(6) 5_665 . ? OA2 Ba OD 106.63(8) . 2_565 ? OA1 Ba OD 100.84(6) . 2_565 ? OA1 Ba OD 55.76(4) 5_665 2_565 ? OD Ba OD 69.13(8) . 2_565 ? OA2 Ba OB 101.86(7) . 6_755 ? OA1 Ba OB 54.53(4) . 6_755 ? OA1 Ba OB 102.62(7) 5_665 6_755 ? OD Ba OB 101.16(6) . 6_755 ? OD Ba OB 151.46(7) 2_565 6_755 ? OA2 Ba OB 101.86(7) . 5_765 ? OA1 Ba OB 102.62(7) . 5_765 ? OA1 Ba OB 54.53(4) 5_665 5_765 ? OD Ba OB 151.46(7) . 5_765 ? OD Ba OB 101.16(6) 2_565 5_765 ? OB Ba OB 74.25(9) 6_755 5_765 ? OA2 Ba OC 53.56(4) . 3 ? OA1 Ba OC 167.86(7) . 3 ? OA1 Ba OC 85.02(6) 5_665 3 ? OD Ba OC 127.87(7) . 3 ? OD Ba OC 72.61(5) 2_565 3 ? OB Ba OC 128.32(7) 6_755 3 ? OB Ba OC 69.45(6) 5_765 3 ? OA2 Ba OC 53.56(4) . 4 ? OA1 Ba OC 85.02(6) . 4 ? OA1 Ba OC 167.86(7) 5_665 4 ? OD Ba OC 72.61(5) . 4 ? OD Ba OC 127.87(7) 2_565 4 ? OB Ba OC 69.45(6) 6_755 4 ? OB Ba OC 128.32(7) 5_765 4 ? OC Ba OC 107.10(8) 3 4 ? OA2 Ba T1 127.46(5) . . ? OA1 Ba T1 27.759(18) . . ? OA1 Ba T1 90.20(5) 5_665 . ? OD Ba T1 28.12(4) . . ? OD Ba T1 83.10(5) 2_565 . ? OB Ba T1 78.23(4) 6_755 . ? OB Ba T1 127.34(6) 5_765 . ? OC Ba T1 153.43(6) 3 . ? OC Ba T1 79.30(4) 4 . ? OA2 Ba T1 127.46(5) . 2_565 ? OA1 Ba T1 90.20(5) . 2_565 ? OA1 Ba T1 27.759(18) 5_665 2_565 ? OD Ba T1 83.10(5) . 2_565 ? OD Ba T1 28.12(4) 2_565 2_565 ? OB Ba T1 127.34(6) 6_755 2_565 ? OB Ba T1 78.23(4) 5_765 2_565 ? OC Ba T1 79.30(4) 3 2_565 ? OC Ba T1 153.43(6) 4 2_565 ? T1 Ba T1 84.35(4) . 2_565 ? OA2 Ba T2 25.769(15) . 2_565 ? OA1 Ba T2 164.23(5) . 2_565 ? OA1 Ba T2 112.91(5) 5_665 2_565 ? OD Ba T2 118.24(6) . 2_565 ? OD Ba T2 88.96(5) 2_565 2_565 ? OB Ba T2 118.46(6) 6_755 2_565 ? OB Ba T2 87.36(5) 5_765 2_565 ? OC Ba T2 27.90(4) 3 2_565 ? OC Ba T2 79.21(4) 4 2_565 ? T1 Ba T2 145.27(4) . 2_565 ? T1 Ba T2 103.91(2) 2_565 2_565 ? OB T1 OC 111.21(11) 1_455 . ? OB T1 OA1 105.71(9) 1_455 . ? OC T1 OA1 113.35(12) . . ? OB T1 OD 111.70(11) 1_455 . ? OC T1 OD 109.18(10) . . ? OA1 T1 OD 105.56(9) . . ? OB T2 OD 110.97(11) . 6_756 ? OB T2 OC 110.97(11) . 4 ? OD T2 OC 111.96(10) 6_756 4 ? OB T2 OA2 109.40(13) . . ? OD T2 OA2 108.32(12) 6_756 . ? OC T2 OA2 105.00(12) 4 . ? T1 OA1 T1 144.3(2) 6_655 . ? T1 OA1 Ba 102.46(6) 6_655 . ? T1 OA1 Ba 100.95(6) . . ? T1 OA1 Ba 100.95(6) 6_655 5_665 ? T1 OA1 Ba 102.46(6) . 5_665 ? Ba OA1 Ba 97.14(10) . 5_665 ? T1 OA1 Sr 100.95(6) 6_655 5_665 ? T1 OA1 Sr 102.46(6) . 5_665 ? Ba OA1 Sr 97.14(10) . 5_665 ? Ba OA1 Sr 0.00(6) 5_665 5_665 ? T1 OA1 Na 100.95(6) 6_655 5_665 ? T1 OA1 Na 102.46(6) . 5_665 ? Ba OA1 Na 97.14(10) . 5_665 ? Ba OA1 Na 0.00(6) 5_665 5_665 ? Sr OA1 Na 0.00(6) 5_665 5_665 ? T1 OA1 K 100.95(6) 6_655 5_665 ? T1 OA1 K 102.46(6) . 5_665 ? Ba OA1 K 97.14(10) . 5_665 ? Ba OA1 K 0.00(6) 5_665 5_665 ? Sr OA1 K 0.00(6) 5_665 5_665 ? Na OA1 K 0.00(6) 5_665 5_665 ? T2 OA2 T2 133.74(18) . 2_565 ? T2 OA2 Ba 112.58(9) . . ? T2 OA2 Ba 112.58(9) 2_565 . ? T2 OB T1 152.04(15) . 1_655 ? T2 OB Ba 110.64(10) . 5_765 ? T1 OB Ba 95.62(9) 1_655 5_765 ? T2 OB Sr 110.64(10) . 5_765 ? T1 OB Sr 95.62(9) 1_655 5_765 ? Ba OB Sr 0.0 5_765 5_765 ? T2 OB Na 110.64(10) . 5_765 ? T1 OB Na 95.62(9) 1_655 5_765 ? Ba OB Na 0.0 5_765 5_765 ? Sr OB Na 0.0 5_765 5_765 ? T2 OB K 110.64(10) . 5_765 ? T1 OB K 95.62(9) 1_655 5_765 ? Ba OB K 0.0 5_765 5_765 ? Sr OB K 0.0 5_765 5_765 ? Na OB K 0.0 5_765 5_765 ? T2 OC T1 132.22(13) 4_455 . ? T2 OC Ba 88.50(8) 4_455 3_445 ? T1 OC Ba 138.94(10) . 3_445 ? T2 OC Sr 88.50(8) 4_455 3_445 ? T1 OC Sr 138.94(10) . 3_445 ? Ba OC Sr 0.00(4) 3_445 3_445 ? T2 OC K 88.50(8) 4_455 3_445 ? T1 OC K 138.94(10) . 3_445 ? Ba OC K 0.00(4) 3_445 3_445 ? Sr OC K 0.00(4) 3_445 3_445 ? T2 OD T1 141.95(13) 6_756 . ? T2 OD Ba 120.56(10) 6_756 . ? T1 OD Ba 97.31(9) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.082 _refine_diff_density_min -1.027 _refine_diff_density_rms 0.110 data_OR22_510 _chemical_name_mineral 'Anorthoclase' loop_ _publ_author_name 'Harlow G E' _journal_name_full 'American Mineralogist' _journal_volume 67 _journal_year 1982 _journal_page_first 975 _journal_page_last 996 _publ_section_title ; The anorthoclase structures: The effects of temperature and composition Mt. Gibele, Or = 22.3, T = 510 deg C feldspar ; _database_code_amcsd 0000877 _chemical_formula_sum '(Al Si3) (Na.75 K.25) O8' _cell_length_a 8.314 _cell_length_b 12.973 _cell_length_c 7.150 _cell_angle_alpha 90 _cell_angle_beta 116.135 _cell_angle_gamma 90 _cell_volume 692.335 _exptl_crystal_density_diffrn 2.554 _diffrn_ambient_temperature 783 _diffrn_ambient_pressure 100 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al1 0.00810 0.17920 0.22360 0.25000 Si1 0.00810 0.17920 0.22360 0.75000 Al2 0.69670 0.11640 0.34220 0.25000 Si2 0.69670 0.11640 0.34220 0.75000 Na1 0.27800 0.00000 0.13720 0.75000 K1 0.27800 0.00000 0.13720 0.25000 O1 0.00000 0.13910 0.00000 1.00000 O2 0.60840 0.00000 0.28420 1.00000 O3 0.82300 0.13610 0.22420 1.00000 O4 0.02560 0.30440 0.25280 1.00000 O5 0.18770 0.12410 0.40630 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 0.02625 0.02387 0.01920 -0.00441 0.01189 -0.00084 Si1 0.02625 0.02387 0.01920 -0.00441 0.01189 -0.00084 Al2 0.02455 0.01790 0.02317 -0.00147 0.01141 -0.00084 Si2 0.02455 0.01790 0.02317 -0.00147 0.01141 -0.00084 Na1 0.01693 0.09038 0.06074 0.00000 0.01165 0.00000 K1 0.01693 0.09038 0.06074 0.00000 0.01165 0.00000 O1 0.05701 0.04775 0.02693 0.00000 0.02330 0.00000 O2 0.03471 0.02387 0.04571 0.00000 0.01238 0.00000 O3 0.04092 0.05968 0.05886 -0.01226 0.03374 -0.00253 O4 0.04177 0.02984 0.05218 -0.00736 0.02087 -0.00295 O5 0.04318 0.04775 0.03194 0.00491 0.00850 0.00802 data_OR14_750 _chemical_name_mineral 'Anorthoclase' loop_ _publ_author_name 'Harlow G E' _journal_name_full 'American Mineralogist' _journal_volume 67 _journal_year 1982 _journal_page_first 975 _journal_page_last 996 _publ_section_title ; The anorthoclase structures: The effects of temperature and composition Kakanui, Or = 13.8, T = 750 deg C feldspar ; _database_code_amcsd 0000879 _chemical_formula_sum '(Al Si3) (Na.85 K.15) O8' _cell_length_a 8.321 _cell_length_b 12.969 _cell_length_c 7.148 _cell_angle_alpha 90 _cell_angle_beta 116.05 _cell_angle_gamma 90 _cell_volume 693.013 _exptl_crystal_density_diffrn 2.536 _diffrn_ambient_temperature 1023 _diffrn_ambient_pressure 100 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al1 0.00890 0.17960 0.22400 0.25000 Si1 0.00890 0.17960 0.22400 0.75000 Al2 0.69720 0.11700 0.34370 0.25000 Si2 0.69720 0.11700 0.34370 0.75000 Na 0.28390 0.00000 0.14960 0.85000 K 0.28390 0.00000 0.14960 0.15000 O1 0.00000 0.13780 0.00000 1.00000 O2 0.61150 0.00000 0.28580 1.00000 O3 0.82820 0.13820 0.22880 1.00000 O4 0.03200 0.30300 0.25630 1.00000 O5 0.18500 0.12510 0.41210 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 0.04077 0.04601 0.03405 -0.00540 0.02140 -0.00084 Si1 0.04077 0.04601 0.03405 -0.00540 0.02140 -0.00084 Al2 0.03426 0.03834 0.04220 -0.00147 0.01970 -0.00042 Si2 0.03426 0.03834 0.04220 -0.00147 0.01970 -0.00042 Na 0.03567 0.21047 0.12932 0.00000 0.01702 0.00000 K 0.03567 0.21047 0.12932 0.00000 0.01702 0.00000 O1 0.09258 0.07072 0.05495 0.00000 0.03672 0.00000 O2 0.04105 0.04686 0.10613 0.00000 0.00340 0.00000 O3 0.05974 0.10481 0.08503 -0.01523 0.04913 0.00759 O4 0.07106 0.05453 0.08294 -0.01473 0.03648 -0.00253 O5 0.07531 0.07158 0.05578 0.01130 0.02578 0.00802 data_OR33_400 _chemical_name_mineral 'Anorthoclase' loop_ _publ_author_name 'Harlow G E' _journal_name_full 'American Mineralogist' _journal_volume 67 _journal_year 1982 _journal_page_first 975 _journal_page_last 996 _publ_section_title ; The anorthoclase structures: The effects of temperature and composition Grande Caldeira, Or = 32.5, T = 400 deg C feldspar ; _database_code_amcsd 0000875 _chemical_formula_sum '(Al Si3) (Na.667 K.333) O8' _cell_length_a 8.3482 _cell_length_b 12.9800 _cell_length_c 7.1582 _cell_angle_alpha 90 _cell_angle_beta 116.109 _cell_angle_gamma 90 _cell_volume 696.510 _exptl_crystal_density_diffrn 2.552 _diffrn_ambient_temperature 673 _diffrn_ambient_pressure 100 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al1 0.00910 0.17970 0.22380 0.25000 Si1 0.00910 0.17970 0.22380 0.75000 Al2 0.69850 0.11670 0.34310 0.25000 Si2 0.69850 0.11670 0.34310 0.75000 Na 0.27960 0.00000 0.13660 0.66700 K 0.27960 0.00000 0.13660 0.33300 O1 0.00000 0.14080 0.00000 1.00000 O2 0.61570 0.00000 0.28840 1.00000 O3 0.82420 0.13730 0.22360 1.00000 O4 0.02750 0.30780 0.25440 1.00000 O5 0.18830 0.12480 0.40870 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Al1 0.03843 0.02646 0.02219 -0.00394 0.01855 -0.00085 Si1 0.03843 0.02646 0.02219 -0.00394 0.01855 -0.00085 Al2 0.03758 0.02134 0.02595 -0.00099 0.01831 -0.00042 Si2 0.03758 0.02134 0.02595 -0.00099 0.01831 -0.00042 Na 0.02705 0.09133 0.06991 0.00000 0.02124 0.00000 K 0.02705 0.09133 0.06991 0.00000 0.02124 0.00000 O1 0.06833 0.04182 0.02051 0.00000 0.02343 0.00000 O2 0.05409 0.02731 0.04061 0.00000 0.02173 0.00000 O3 0.05181 0.05463 0.06070 -0.00296 0.03881 0.00465 O4 0.05324 0.03158 0.05861 -0.00592 0.03320 -0.00592 O5 0.05409 0.03841 0.04375 0.00739 0.02002 0.00676 data_Menna _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Menna M' 'Tribaudino M' 'Renzulli A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 20 _journal_year 2008 _journal_page_first 183 _journal_page_last 190 _publ_section_title ; Al-Si order and spinodal decomposition texture of sanidine from igneous clasts of Stromboli(southern Italy): insights into the timing between the emplacement of a shallow basic sheet intrusion and the eruption of related ejecta ; _database_code_amcsd 0007255 _chemical_compound_source 'Stromboli volcano, southern Italy' _chemical_formula_sum '(K.65 Na.31 Ca.04) (Al1.04 Si2.96) O8' _cell_length_a 8.437 _cell_length_b 13.003 _cell_length_c 7.172 _cell_angle_alpha 90 _cell_angle_beta 116.10 _cell_angle_gamma 90 _cell_volume 706.580 _exptl_crystal_density_diffrn 2.569 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28083 0.00000 0.13594 0.65000 0.02880 Na 0.28083 0.00000 0.13594 0.31000 0.02880 Ca 0.28083 0.00000 0.13594 0.04000 0.02880 Al1 0.00862 0.18258 0.22368 0.30100 0.01630 Si1 0.00862 0.18258 0.22368 0.69900 0.01630 Si2 0.70336 0.11725 0.34380 0.78100 0.01580 Al2 0.70336 0.11725 0.34380 0.21900 0.01580 OA1 0.00000 0.14359 0.00000 1.00000 0.02720 OA2 0.62437 0.00000 0.28580 1.00000 0.02860 OB 0.82598 0.14117 0.22565 1.00000 0.03020 OC 0.02924 0.30826 0.25606 1.00000 0.02460 OD 0.18349 0.12602 0.40508 1.00000 0.02560 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02050 0.03390 0.02940 0.00000 0.00870 0.00000 Na 0.02050 0.03390 0.02940 0.00000 0.00870 0.00000 Ca 0.02050 0.03390 0.02940 0.00000 0.00870 0.00000 Al1 0.02280 0.01490 0.01270 -0.00250 0.00920 -0.00070 Si1 0.02280 0.01490 0.01270 -0.00250 0.00920 -0.00070 Si2 0.02210 0.01070 0.01510 -0.00030 0.00880 -0.00020 Al2 0.02210 0.01070 0.01510 -0.00030 0.00880 -0.00020 OA1 0.04300 0.02440 0.01810 0.00000 0.01700 0.00000 OA2 0.03480 0.01420 0.03000 0.00000 0.00820 0.00000 OB 0.03020 0.03630 0.03050 -0.00320 0.01930 0.00190 OC 0.02840 0.01890 0.02560 -0.00190 0.01110 -0.00130 OD 0.03160 0.02350 0.01810 0.00080 0.00770 0.00220 data_Onorato _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Onorato E' 'Penta M' 'Sgarlata F' _journal_name_full 'Periodico di Mineralogia' _journal_volume 32 _journal_year 1963 _journal_page_first 1 _journal_page_last 34 _publ_section_title ; Struttura del Sanidino ; _diffrn_ambient_temperature 293(2) _diffrn_ambient_pressure 100 _chemical_formula_sum 'K Al Si3 O8' _cell_length_a 8.48 _cell_length_b 12.97 _cell_length_c 7.18 _cell_angle_alpha 90 _cell_angle_beta 115.98 _cell_angle_gamma 90 _cell_volume ? _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.2829 0.0000 0.1366 R1 0.0089 0.1842 0.2235 R2 0.7073 0.1178 0.3440 O1 0.6303 0.0000 0.2833 O2 0.0000 0.1455 0.0000 O3 0.8273 0.1447 0.2272 O4 0.0335 0.3094 0.2561 O5 0.1804 0.1256 0.4055 data_Ribbe_Sanidine _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ribbe P H' _journal_name_full 'Acta Crystallographica' _journal_volume 16 _journal_year 1963 _journal_page_first 426 _journal_page_last 427 _publ_section_title ; A refinement of the crystal structure of sanidinised orthoclase ; # # This is a full refinement to the data of Cole et al (1949) # Cell parameters taken from that paper. # # Sample was an orthoclase, Spencer C, heated at high T then quenched _diffrn_ambient_temperature 293(2) _diffrn_ambient_pressure 100 _chemical_formula_sum 'K Al Si3 O8' _cell_length_a 8.48 _cell_length_b 12.97 _cell_length_c 7.18 _cell_angle_alpha 90 _cell_angle_beta 115.98 _cell_angle_gamma 90 _cell_volume ? _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.2840 0.0000 0.1352 Si1 0.0097 0.1850 0.2233 Si2 0.7089 0.1178 0.3444 Oa1 0.0000 0.1472 0.0000 Oa2 0.6343 0.0000 0.2858 Ob 0.8273 0.1469 0.2253 Oc 0.0347 0.3100 0.2579 Od 0.1793 0.1269 0.4024 data_Kimata5 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Kimata M' 'Saito S' 'Shimizu M' 'Iida I' 'Matsui T' _journal_name_full 'neues Jahrbuch fuer Mineralogie Abhandlungen' _journal_volume 171 _journal_year 1996 _journal_page_first 199 _journal_page_last 213 _publ_section_title ; Low-temperature structures of orthoclase and sanidine ; _chemical_formula_sum 'K.82 Na.16 Ba.015 Fe.006 (Al Si3) O8' _cell_length_a 8.514 _cell_length_b 13.018 _cell_length_c 7.183 _cell_angle_alpha 90 _cell_angle_beta 116.03 _cell_angle_gamma 90 _cell_volume 715.4 _cell_measurement_temperature 121 _diffrn_ambient_temperature 121 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.2820(1) 0.0000 0.1359(1) T1 0.0091(1) 0.1837(1) 0.2237(1) T2 0.7056(1) 0.1175(1) 0.3440(1) Oa1 0.0000 0.1455(2) 0.0000 Oa2 0.6301(4) 0.0000 0.2859(4) Ob 0.8273(3) 0.1437(2) 0.2267(3) Oc 0.0314(3) 0.3092(1) 0.2560(3) Od 0.1830(3) 0.1261(1) 0.4055(3) data_Kimata1 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Kimata M' 'Shimizu M' 'Saito S' _journal_name_full 'European Journal of Mineralogy' _journal_volume 8 _journal_year 1996 _journal_page_first 15 _journal_page_last 24 _publ_section_title ; High-temperature crystal structure of sanidine Part II. The crystal structure of sanidine at 935 C Sample: T = 23 C, feldspar ; _database_code_amcsd 0006610 _chemical_formula_sum 'K.789 Na.16 Ba.014 Fe.003 (Al Si3) O8' _cell_length_a 8.531 _cell_length_b 13.007 _cell_length_c 7.179 _cell_angle_alpha 90 _cell_angle_beta 116.00 _cell_angle_gamma 90 _cell_volume 715.981 _cell_measurement_temperature 298 _diffrn_ambient_temperature 298 _exptl_crystal_density_diffrn 2.559 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28070 0.00000 0.13630 0.78900 0.04606 Na 0.28070 0.00000 0.13630 0.16000 0.04606 Ba 0.28070 0.00000 0.13630 0.01400 0.04606 Fe 0.28070 0.00000 0.13630 0.00300 0.04606 AlT1 0.00850 0.18190 0.22350 0.28000 0.01551 SiT1 0.00850 0.18190 0.22350 0.72000 0.01551 AlT2 0.70230 0.11690 0.34360 0.22000 0.01511 SiT2 0.70230 0.11690 0.34360 0.78000 0.01511 OA1 0.00000 0.14290 0.00000 1.00000 0.02657 OA2 0.62250 0.00000 0.28510 1.00000 0.02669 OB 0.82620 0.14060 0.22620 1.00000 0.02851 OC 0.02770 0.30720 0.25470 1.00000 0.02290 OD 0.18440 0.12520 0.40490 1.00000 0.02461 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000 Na 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000 Ba 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000 Fe 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000 AlT1 0.01921 0.01748 0.01101 -0.00318 0.00769 -0.00064 SiT1 0.01921 0.01748 0.01101 -0.00318 0.00769 -0.00064 AlT2 0.01808 0.01397 0.01308 -0.00020 0.00662 0.00021 SiT2 0.01808 0.01397 0.01308 -0.00020 0.00662 0.00021 OA1 0.03789 0.02580 0.01905 0.00000 0.01529 0.00000 OA2 0.03235 0.01568 0.02771 0.00000 0.00920 0.00000 OB 0.02719 0.03231 0.02961 -0.00399 0.01577 0.00179 OC 0.02344 0.02014 0.02434 -0.00141 0.00975 -0.00051 OD 0.02749 0.02537 0.01666 0.00111 0.00571 0.00085 data_Kimata3 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Kimata M' 'Saito S' 'Shimizu M' 'Iida I' 'Matsui T' _journal_name_full 'neues Jahrbuch fuer Mineralogie Abhandlungen' _journal_volume 171 _journal_year 1996 _journal_page_first 199 _journal_page_last 213 _publ_section_title ; Low-temperature structures of orthoclase and sanidine ; _chemical_formula_sum 'K.82 Na.16 Ba.015 Fe.006 (Al Si3) O8' _cell_length_a 8.534 _cell_length_b 13.010 _cell_length_c 7.176 _cell_angle_alpha 90 _cell_angle_beta 115.99 _cell_angle_gamma 90 _cell_volume 716.2 _cell_measurement_temperature 296 _diffrn_ambient_temperature 296 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.2841(1) 0.0000 0.1370(2) T1 0.0093(1) 0.1843(1) 0.2239(1) T2 0.7075(1) 0.1177(1) 0.3444(1) Oa1 0.0000 0.1461(2) 0.0000 Oa2 0.6332(4) 0.0000 0.2856(4) Ob 0.8273(3) 0.1453(2) 0.2267(3) Oc 0.0330(2) 0.3098(2) 0.2574(3) Od 0.1814(2) 0.1265(2) 0.4048(3) data_Brown _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Brown G E' 'Hamilton W C' 'Prewitt C T' 'Sueno S' _journal_name_full ; The Feldspars: Proceedings of a NATO Advanced Study Institute ; _journal_year 1974 _journal_page_first 68 _journal_page_last 80 _publ_section_title ; Neutron diffraction study of Al/Si ordering in sanidine: a comparison with X-ray diffraction data ; # # This is the same material as the Xray refinement of Phillips and Ribbe 1973 # given in datablock PhilRibbe2 # also known as Hovis sample 7002 # # Authors used Phillips and Ribbe (1973) unit cell parameters _chemical_formula_sum '(Si3 Al) K0.85 Na0.15 O8' _cell_length_a 8.539 _cell_length_b 13.015 _cell_length_c 7.179 _cell_angle_alpha 90 _cell_angle_beta 115.99 _cell_angle_gamma 90 _cell_volume 717.154 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy M K 0.2837(3) 0.00000 0.1369(4) 0.85 M Na 0.2837(3) 0.00000 0.1369(4) 0.15 T1s Si 0.0097(1) 0.1843(1) 0.2238(2) 0.685 T1a Al 0.0097(1) 0.1843(1) 0.2238(2) 0.315 T2s Si 0.7075(1) 0.1178(1) 0.3442(2) 0.815 T2A Al 0.7075(1) 0.1178(1) 0.3442(2) 0.185 Oa1 O 0.000 0.1459(1) 0.000 1.0 Oa2 O 0.6334(2) 0.000 0.2848(2) 1.0 Ob O 0.8277(1) 0.1452(1) 0.2264(2) 1.0 Oc O 0.0335(1) 0.3100(1) 0.2575(1) 1.0 Od O 0.1813(1) 0.1262(1) 0.4044(1) 1.0 data_PhilRibbe2 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Phillips M W' 'Ribbe P H' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 263 _journal_page_last 270 _publ_section_title ; The structures of monoclinic potassium-rich feldspars ; _database_code_amcsd 0000312 _chemical_formula_sum '(Si3 Al) K O8' _cell_length_a 8.539 _cell_length_b 13.015 _cell_length_c 7.179 _cell_angle_alpha 90 _cell_angle_beta 115.99 _cell_angle_gamma 90 _cell_volume 717.154 _exptl_crystal_density_diffrn 2.578 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.00940 0.18430 0.22390 0.71000 Al1 0.00940 0.18430 0.22390 0.29000 Si2 0.70790 0.11770 0.34440 0.79000 Al2 0.70790 0.11770 0.34440 0.21000 K 0.28390 0.00000 0.13660 1.00000 OA(1) 0.00000 0.14610 0.00000 1.00000 OA(2) 0.63300 0.00000 0.28510 1.00000 OB 0.82760 0.14530 0.22560 1.00000 OC 0.03300 0.31030 0.25720 1.00000 OD 0.18130 0.12650 0.40380 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.00925 0.00944 0.00781 -0.00202 0.00351 -0.00085 Al1 0.00925 0.00944 0.00781 -0.00202 0.00351 -0.00085 Si2 0.00836 0.00687 0.00844 -0.00051 0.00301 -0.00043 Al2 0.00836 0.00687 0.00844 -0.00051 0.00301 -0.00043 K 0.01910 0.03089 0.02764 0.00000 0.00728 0.00000 OA(1) 0.02567 0.01630 0.01856 0.00000 0.01129 0.00000 OA(2) 0.01970 0.01116 0.02067 0.00000 0.00401 0.00000 OB 0.02089 0.02832 0.02489 -0.00405 0.01305 0.00043 OC 0.01582 0.01459 0.01920 -0.00253 0.00552 -0.00255 OD 0.01970 0.01802 0.01603 0.00101 0.00452 0.00085 data_PhilRibbe _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Phillips M W' 'Ribbe P H' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 263 _journal_page_last 270 _publ_section_title ; The structures of monoclinic potassium-rich feldspars Note: variety adularia ; _database_code_amcsd 0000313 _chemical_formula_sum '(Si2.98 Al1.02) K O8' _cell_length_a 8.545 _cell_length_b 12.967 _cell_length_c 7.201 _cell_angle_alpha 90 _cell_angle_beta 116.00 _cell_angle_gamma 90 _cell_volume 717.141 _exptl_crystal_density_diffrn 2.578 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.00930 0.18420 0.22430 0.60000 Al1 0.00930 0.18420 0.22430 0.40000 Si2 0.70780 0.11760 0.34450 0.89000 Al2 0.70780 0.11760 0.34450 0.11000 K 0.28340 0.00000 0.13720 1.00000 OA(1) 0.00000 0.14470 0.00000 1.00000 OA(2) 0.63390 0.00000 0.28480 1.00000 OB 0.82620 0.14490 0.22800 1.00000 OC 0.03390 0.31170 0.25850 1.00000 OD 0.18210 0.12570 0.40700 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.01225 0.01107 0.01061 -0.00151 0.00554 -0.00128 Al1 0.01225 0.01107 0.01061 -0.00151 0.00554 -0.00128 Si2 0.00986 0.00767 0.01040 0.00000 0.00453 0.00085 Al2 0.00986 0.00767 0.01040 0.00000 0.00453 0.00085 K 0.01942 0.03067 0.02716 0.00000 0.00755 0.00000 OA(1) 0.02420 0.01789 0.02440 0.00000 0.01234 0.00000 OA(2) 0.01942 0.01193 0.02037 0.00000 0.00428 0.00000 OB 0.02301 0.02811 0.02653 -0.00252 0.01586 0.00085 OC 0.01703 0.01533 0.02016 -0.00303 0.00655 -0.00255 OD 0.02062 0.01704 0.01507 0.00050 0.00478 0.00170 data_Keefer _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Keefer K D' 'Brown G E' _journal_name_full 'American Mineralogist' _journal_volume 63 _journal_year 1978 _journal_page_first 1264 _journal_page_last 1273 _publ_section_title ; Crystal structure and composition of sanidine and high albite in cryptoperthitic intergrowth Note this sample of feldspar is from the Rabb Canyon pegmatite, Grant County, New Mexico, USA ; _database_code_amcsd 0000695 _chemical_formula_sum '(K.65 Na.35) (Si3 Al) O8' ######################################################################## # Note added by RJA Dec 2012 # # Blasi & de Pol Blasi (1994; chapter 2 in Feldspars and their Reactions, # NATO ASI vol 421, edited by Parsons) on page 60 give several reasons # why this refinement is most probably of a crystal of composition Or85 # and not Or65 as claimed in the original publication ######################################################################## _cell_length_a 8.558 _cell_length_b 12.997 _cell_length_c 7.179 _cell_angle_alpha 90 _cell_angle_beta 116.07 _cell_angle_gamma 90 _cell_volume 717.266 _exptl_crystal_density_diffrn 2.525 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28440 0.00000 0.13830 0.65000 Na 0.28440 0.00000 0.13830 0.35000 Si1 0.00910 0.18340 0.22360 0.75000 Al1 0.00910 0.18340 0.22360 0.25000 Si2 0.70690 0.11770 0.34310 0.75000 Al2 0.70690 0.11770 0.34310 0.25000 Oa1 0.00000 0.14430 0.00000 1.00000 Oa2 0.63080 0.00000 0.28320 1.00000 Ob 0.82700 0.14480 0.22550 1.00000 Oc 0.03270 0.30920 0.25680 1.00000 Od 0.18140 0.12560 0.40490 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.01527 0.03851 0.02486 0.00000 0.00578 0.00000 Na 0.01527 0.03851 0.02486 0.00000 0.00578 0.00000 Si1 0.01467 0.01626 0.00737 -0.00202 0.00552 -0.00085 Al1 0.01467 0.01626 0.00737 -0.00202 0.00552 -0.00085 Si2 0.01377 0.01198 0.00948 -0.00051 0.00502 0.00000 Al2 0.01377 0.01198 0.00948 -0.00051 0.00502 0.00000 Oa1 0.03114 0.02653 0.01601 0.00000 0.01256 0.00000 Oa2 0.02605 0.01626 0.02381 0.00000 0.00527 0.00000 Ob 0.02335 0.03765 0.02528 -0.00456 0.01457 0.00212 Oc 0.02126 0.02139 0.02065 -0.00253 0.00753 -0.00255 Od 0.02395 0.02396 0.01327 0.00101 0.00326 0.00085 data_Gualtieri _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gualtieri A F' _journal_name_full 'Journal of Applied Crystallography' _journal_volume 33 _journal_year 2000 _journal_page_first 267 _journal_page_last 278 _publ_section_title ; Accuracy of XRPD QPA using the combined Rietveld-RIR method ; _database_code_amcsd 0012862 _chemical_compound_source 'Latera, Viterbo, Italy' _chemical_formula_sum 'K (Al Si3) O8' _cell_length_a 8.53573 _cell_length_b 13.03129 _cell_length_c 7.17536 _cell_angle_alpha 90 _cell_angle_beta 115.9855 _cell_angle_gamma 90 _cell_volume 717.440 _exptl_crystal_density_diffrn 2.577 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28400 0.00000 0.13710 1.00000 0.02700 Al1 0.00930 0.18440 0.22380 0.25000 0.01000 Si1 0.00930 0.18440 0.22380 0.75000 0.01000 Al2 0.70760 0.11770 0.34430 0.25000 0.01100 Si2 0.70760 0.11770 0.34430 0.75000 0.01100 O1 0.00000 0.14610 0.00000 1.00000 0.02300 O2 0.63400 0.00000 0.28550 1.00000 0.01900 O3 0.82770 0.14540 0.22780 1.00000 0.02000 O4 0.03380 0.30980 0.25770 1.00000 0.02500 O5 0.18120 0.12640 0.40520 1.00000 0.02400 data_Or100_25C _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ohashi Y' 'Finger LW' _journal_name_full 'Carnegie Institution of Washington Yearbook' _journal_volume 73 _journal_year 1974 _journal_page_first 522 _journal_page_last 525 _publ_section_title ; Refinement of the crystal structure of sanidine at 25 and 400C ; _chemical_formula_sum 'K 0.86 Na 0.14 (Al Si3) O8' _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 293 _cell_length_a 8.5430 _cell_length_b 13.0210 _cell_length_c 7.1830 _cell_angle_alpha 90.000 _cell_angle_beta 115.980 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K K 0.28400 0.00000 0.13710 T1 Si 0.00930 0.18440 0.22380 T2 Si 0.70760 0.11770 0.34430 Oa1 O 0.00000 0.14610 0.00000 Oa2 O 0.63400 0.00000 0.28550 Ob O 0.82770 0.14540 0.22780 Oc O 0.03880 0.30980 0.25770 Od O 0.18120 0.12640 0.40520 data_ColRibbe1 _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Colville A A' 'Ribbe P H' _journal_name_full 'American Mineralogist' _journal_volume 53 _journal_year 1968 _journal_page_first 25 _journal_page_last 37 _publ_section_title ; The crystal structure of an adularia and a refinement of the structure of orthoclase Note: Spencer B, variety adularia ; _database_code_amcsd 0000166 _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.554 _cell_length_b 12.970 _cell_length_c 7.207 _cell_angle_alpha 90 _cell_angle_beta 116.01 _cell_angle_gamma 90 _cell_volume 718.600 _exptl_crystal_density_diffrn 2.573 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28350 0.00000 0.13690 1.00000 0.02862 Si1 0.00940 0.18430 0.22470 0.61000 0.01051 Al1 0.00940 0.18430 0.22470 0.39000 0.01051 Si2 0.70790 0.11760 0.34430 0.89000 0.00823 Al2 0.70790 0.11760 0.34430 0.11000 0.00823 OA1 0.00000 0.14480 0.00000 1.00000 0.02153 OA2 0.63540 0.00000 0.28400 1.00000 0.01646 OB 0.82760 0.14480 0.22770 1.00000 0.02786 OC 0.03510 0.31160 0.25900 1.00000 0.02026 OD 0.18180 0.12540 0.40750 1.00000 0.01520 data_Prince _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Prince E' 'Donnay G' 'Martin R F' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 500 _journal_page_last 507 _publ_section_title ; Neutron diffraction refinement of an ordered orthoclase structure ; _database_code_amcsd 0000320 _chemical_formula_sum 'Si3 Al K O8' _cell_length_a 8.5632 _cell_length_b 12.963 _cell_length_c 7.2099 _cell_angle_alpha 90 _cell_angle_beta 116.073 _cell_angle_gamma 90 _cell_volume 718.887 _exptl_crystal_density_diffrn 2.572 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.00950 0.18420 0.22470 0.50000 Al1 0.00950 0.18420 0.22470 0.50000 Si2 0.70850 0.11760 0.34460 1.00000 K 0.28400 0.00000 0.13880 1.00000 OA(1) 0.00000 0.14510 0.00000 1.00000 OA(2) 0.63650 0.00000 0.28530 1.00000 OB 0.82560 0.14590 0.22790 1.00000 OC 0.03530 0.31180 0.25990 1.00000 OD 0.18180 0.12520 0.40800 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.01748 0.01254 0.01190 -0.00291 0.00747 -0.00190 Al1 0.01748 0.01254 0.01190 -0.00291 0.00747 -0.00190 Si2 0.01748 0.01203 0.01393 0.00025 0.00697 0.00038 K 0.01900 0.03040 0.02533 0.00000 0.00659 0.00000 OA(1) 0.02698 0.01950 0.02381 0.00000 0.01203 0.00000 OA(2) 0.02457 0.01228 0.01938 0.00000 0.00418 0.00000 OB 0.02761 0.03103 0.02824 -0.00304 0.01862 0.00203 OC 0.02102 0.01773 0.02216 -0.00380 0.00811 -0.00456 OD 0.02419 0.02026 0.01266 0.00177 0.00291 0.00165 data_rjah002x2abs _audit_creation_method SHELXL-97 _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; _chemical_name_mineral sanidine _chemical_formula_moiety 'Al Cs0.02 K0.83 Na0.15 O8 Si3' _chemical_formula_sum 'Al Cs0.02 K0.83 Na0.15 O8 Si3' _chemical_formula_weight 277.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.5497(3) _cell_length_b 13.0216(2) _cell_length_c 7.1843(3) _cell_angle_alpha 90.00 _cell_angle_beta 115.988(2) _cell_angle_gamma 90.00 _cell_volume 718.96(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3186 _cell_measurement_theta_min 3.4746 _cell_measurement_theta_max 30.0158 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.1965 _exptl_crystal_size_mid 0.1043 _exptl_crystal_size_min 0.0374 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.564 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 550 _exptl_absorpt_coefficient_mu 1.376 _exptl_absorpt_correction_T_min 0.827 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur' _diffrn_detector CCD _diffrn_detector_type 'Oxford Diffraction Eos CCD' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0(1) _diffrn_reflns_number 6663 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0192 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 3.48 _diffrn_reflns_theta_max 30.05 _reflns_number_total 1090 _reflns_number_gt 994 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Crysalis (Agilent)' _computing_cell_refinement 'Single (Angel and Finger, 2011)' _computing_data_reduction 'Crysalis (Agilent)' _computing_structure_solution 'none' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+1.3749P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'known structure' _atom_sites_solution_secondary 'known structure' _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0106(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1090 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0284 _refine_ls_R_factor_gt 0.0249 _refine_ls_wR_factor_ref 0.0659 _refine_ls_wR_factor_gt 0.0644 _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_restrained_S_all 1.149 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cs Cs 0.28434(8) 0.0000 0.13721(11) 0.02941(18) Uani 0.02 2 d SP . . Na Na 0.28434(8) 0.0000 0.13721(11) 0.02941(18) Uani 0.15 2 d SP . . K K 0.28434(8) 0.0000 0.13721(11) 0.02941(18) Uani 0.83 2 d SP . . T1 Si 0.00939(6) 0.18447(4) 0.22376(7) 0.01100(13) Uani 0.69 1 d P . . T2 Si 0.70796(6) 0.11778(4) 0.34440(7) 0.01053(13) Uani 0.81 1 d P . . T1A Al 0.00939(6) 0.18447(4) 0.22376(7) 0.01100(13) Uani 0.31 1 d P . . T2A Al 0.70796(6) 0.11778(4) 0.34440(7) 0.01053(13) Uani 0.19 1 d P . . OA1 O 0.0000 0.14599(16) 0.0000 0.0208(4) Uani 1 2 d S . . OA2 O 0.6342(3) 0.0000 0.2851(3) 0.0209(4) Uani 1 2 d S . . OB O 0.82762(18) 0.14555(12) 0.2267(2) 0.0244(3) Uani 1 1 d . . . OC O 0.03342(17) 0.30999(10) 0.2576(2) 0.0191(3) Uani 1 1 d . . . OD O 0.18104(17) 0.12642(10) 0.4048(2) 0.0199(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cs 0.0179(3) 0.0371(4) 0.0300(4) 0.000 0.0075(3) 0.000 Na 0.0179(3) 0.0371(4) 0.0300(4) 0.000 0.0075(3) 0.000 K 0.0179(3) 0.0371(4) 0.0300(4) 0.000 0.0075(3) 0.000 T1 0.0116(2) 0.0123(2) 0.0094(2) -0.00082(16) 0.00488(17) -0.00222(16) T2 0.0107(2) 0.0094(2) 0.0109(2) -0.00003(15) 0.00418(17) -0.00051(16) T1A 0.0116(2) 0.0123(2) 0.0094(2) -0.00082(16) 0.00488(17) -0.00222(16) T2A 0.0107(2) 0.0094(2) 0.0109(2) -0.00003(15) 0.00418(17) -0.00051(16) OA1 0.0255(10) 0.0213(9) 0.0163(8) 0.000 0.0099(7) 0.000 OA2 0.0202(9) 0.0129(8) 0.0231(9) 0.000 0.0034(7) 0.000 OB 0.0205(7) 0.0315(8) 0.0249(7) 0.0011(6) 0.0134(6) -0.0035(6) OC 0.0170(6) 0.0160(6) 0.0225(6) -0.0020(5) 0.0069(5) -0.0018(5) OD 0.0211(6) 0.0200(7) 0.0143(6) 0.0017(5) 0.0040(5) 0.0018(5) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cs OA2 2.700(2) . ? Cs OA1 2.8975(14) 5 ? Cs OA1 2.8975(14) . ? Cs OD 2.9450(15) . ? Cs OD 2.9450(15) 2 ? Cs OB 3.0252(16) 5_655 ? Cs OB 3.0252(16) 6_655 ? Cs OC 3.1290(14) 4 ? Cs OC 3.1290(14) 3_545 ? Cs OA2 3.397(2) 5_655 ? Cs T2 3.6001(8) . ? Cs T2 3.6001(8) 2 ? T1 OB 1.6436(14) 1_455 ? T1 OA1 1.6518(8) . ? T1 OC 1.6520(14) . ? T1 OD 1.6565(14) . ? T2 OB 1.6278(14) . ? T2 OD 1.6315(14) 6_656 ? T2 OC 1.6385(14) 4 ? T2 OA2 1.6419(8) . ? OA1 T1 1.6518(8) 6 ? OA1 K 2.8975(14) 5 ? OA1 Na 2.8975(14) 5 ? OA1 Cs 2.8975(14) 5 ? OA2 T2 1.6419(8) 2 ? OA2 Cs 3.397(2) 5_655 ? OA2 K 3.397(2) 5_655 ? OB T1 1.6436(14) 1_655 ? OB Cs 3.0252(16) 5_655 ? OB K 3.0252(16) 5_655 ? OC T2 1.6385(14) 4_455 ? OC Cs 3.1290(14) 3_455 ? OC K 3.1290(14) 3_455 ? OD T2 1.6315(14) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 Cs OA1 138.89(3) . 5 ? OA2 Cs OA1 138.89(3) . . ? OA1 Cs OA1 82.01(6) 5 . ? OA2 Cs OD 109.91(5) . . ? OA1 Cs OD 98.16(4) 5 . ? OA1 Cs OD 53.73(3) . . ? OA2 Cs OD 109.91(5) . 2 ? OA1 Cs OD 53.73(3) 5 2 ? OA1 Cs OD 98.16(4) . 2 ? OD Cs OD 67.97(6) . 2 ? OA2 Cs OB 102.50(5) . 5_655 ? OA1 Cs OB 52.72(3) 5 5_655 ? OA1 Cs OB 102.50(4) . 5_655 ? OD Cs OB 147.41(4) . 5_655 ? OD Cs OB 98.17(4) 2 5_655 ? OA2 Cs OB 102.50(5) . 6_655 ? OA1 Cs OB 102.50(4) 5 6_655 ? OA1 Cs OB 52.72(3) . 6_655 ? OD Cs OB 98.17(4) . 6_655 ? OD Cs OB 147.41(4) 2 6_655 ? OB Cs OB 77.59(6) 5_655 6_655 ? OA2 Cs OC 52.33(3) . 4 ? OA1 Cs OC 168.75(4) 5 4 ? OA1 Cs OC 86.74(4) . 4 ? OD Cs OC 74.93(4) . 4 ? OD Cs OC 128.61(4) 2 4 ? OB Cs OC 130.81(4) 5_655 4 ? OB Cs OC 70.29(4) 6_655 4 ? OA2 Cs OC 52.33(3) . 3_545 ? OA1 Cs OC 86.74(4) 5 3_545 ? OA1 Cs OC 168.75(4) . 3_545 ? OD Cs OC 128.61(4) . 3_545 ? OD Cs OC 74.93(4) 2 3_545 ? OB Cs OC 70.29(4) 5_655 3_545 ? OB Cs OC 130.81(4) 6_655 3_545 ? OC Cs OC 104.51(5) 4 3_545 ? OA2 Cs OA2 74.11(6) . 5_655 ? OA1 Cs OA2 99.55(3) 5 5_655 ? OA1 Cs OA2 99.55(3) . 5_655 ? OD Cs OA2 145.12(3) . 5_655 ? OD Cs OA2 145.12(3) 2 5_655 ? OB Cs OA2 48.63(3) 5_655 5_655 ? OB Cs OA2 48.63(3) 6_655 5_655 ? OC Cs OA2 82.29(3) 4 5_655 ? OC Cs OA2 82.29(3) 3_545 5_655 ? OA2 Cs T2 25.446(10) . . ? OA1 Cs T2 164.21(3) 5 . ? OA1 Cs T2 113.78(3) . . ? OD Cs T2 91.55(3) . . ? OD Cs T2 120.22(3) 2 . ? OB Cs T2 120.28(3) 5_655 . ? OB Cs T2 88.31(3) 6_655 . ? OC Cs T2 27.04(3) 4 . ? OC Cs T2 77.47(3) 3_545 . ? OA2 Cs T2 78.84(3) 5_655 . ? OA2 Cs T2 25.447(10) . 2 ? OA1 Cs T2 113.78(3) 5 2 ? OA1 Cs T2 164.21(3) . 2 ? OD Cs T2 120.22(3) . 2 ? OD Cs T2 91.55(3) 2 2 ? OB Cs T2 88.31(3) 5_655 2 ? OB Cs T2 120.28(3) 6_655 2 ? OC Cs T2 77.47(3) 4 2 ? OC Cs T2 27.04(3) 3_545 2 ? OA2 Cs T2 78.84(3) 5_655 2 ? T2 Cs T2 50.430(17) . 2 ? OB T1 OA1 106.03(6) 1_455 . ? OB T1 OC 111.13(8) 1_455 . ? OA1 T1 OC 113.16(9) . . ? OB T1 OD 111.50(8) 1_455 . ? OA1 T1 OD 105.91(7) . . ? OC T1 OD 109.00(7) . . ? OB T2 OD 111.38(7) . 6_656 ? OB T2 OC 110.47(8) . 4 ? OD T2 OC 111.88(7) 6_656 4 ? OB T2 OA2 109.27(9) . . ? OD T2 OA2 108.80(9) 6_656 . ? OC T2 OA2 104.79(8) 4 . ? T1 OA1 T1 144.69(14) . 6 ? T1 OA1 K 101.88(4) . 5 ? T1 OA1 K 101.08(4) 6 5 ? T1 OA1 Na 101.88(4) . 5 ? T1 OA1 Na 101.08(4) 6 5 ? T1 OA1 Cs 101.88(4) . 5 ? T1 OA1 Cs 101.08(4) 6 5 ? T1 OA1 Cs 101.08(4) . . ? T1 OA1 Cs 101.88(4) 6 . ? K OA1 Cs 97.99(6) 5 . ? Na OA1 Cs 97.99(6) 5 . ? Cs OA1 Cs 97.99(6) 5 . ? T2 OA2 T2 138.17(13) . 2 ? T2 OA2 Cs 109.59(7) . . ? T2 OA2 Cs 109.59(7) 2 . ? T2 OA2 Cs 91.49(8) . 5_655 ? T2 OA2 Cs 91.49(8) 2 5_655 ? Cs OA2 Cs 105.89(6) . 5_655 ? T2 OA2 K 91.49(8) . 5_655 ? T2 OA2 K 91.49(8) 2 5_655 ? Cs OA2 K 105.89(6) . 5_655 ? T2 OB T1 152.65(10) . 1_655 ? T2 OB Cs 106.07(7) . 5_655 ? T1 OB Cs 97.17(6) 1_655 5_655 ? T2 OB K 106.07(7) . 5_655 ? T1 OB K 97.17(6) 1_655 5_655 ? T2 OC T1 131.13(9) 4_455 . ? T2 OC Cs 92.71(6) 4_455 3_455 ? T1 OC Cs 135.72(7) . 3_455 ? T2 OC K 92.71(6) 4_455 3_455 ? T1 OC K 135.72(7) . 3_455 ? T2 OD T1 141.73(9) 6_656 . ? T2 OD Cs 119.13(7) 6_656 . ? T1 OD Cs 99.12(6) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.658 _refine_diff_density_min -0.613 _refine_diff_density_rms 0.083 data_weitz2 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Weitz G' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 136 _journal_year 1972 _journal_page_first 418 _journal_page_last 426 _publ_section_title ; Die struktur des sanidins bei verschiedenen ordnungsgraden Note: after heating ; _database_code_amcsd 0010741 _chemical_compound_source 'Volkesfeld, Eifel' _chemical_formula_sum 'K (Al Si3) O8' _cell_length_a 8.546 _cell_length_b 13.037 _cell_length_c 7.178 _cell_angle_alpha 90 _cell_angle_beta 115.97 _cell_angle_gamma 90 _cell_volume 718.977 _exptl_crystal_density_diffrn 2.571 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28360 0.00000 0.13670 1.00000 Al1 0.00940 0.18430 0.22370 0.25000 Si1 0.00940 0.18430 0.22370 0.75000 Al2 0.70710 0.11780 0.34430 0.25000 Si2 0.70710 0.11780 0.34430 0.75000 OA1 0.00000 0.14680 0.00000 1.00000 OA2 0.63180 0.00000 0.28420 1.00000 OB 0.82890 0.14470 0.22700 1.00000 OC 0.03350 0.30880 0.25850 1.00000 OD 0.18150 0.12650 0.40440 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02452 0.02497 0.02447 0.00000 0.01080 0.00000 Al1 0.00927 0.00775 0.00633 0.00051 0.00352 -0.00170 Si1 0.00927 0.00775 0.00633 0.00051 0.00352 -0.00170 Al2 0.00837 0.00517 0.00844 0.00000 0.00327 -0.00043 Si2 0.00837 0.00517 0.00844 0.00000 0.00327 -0.00043 OA1 0.03290 0.03100 0.02004 0.00000 0.01457 0.00000 OA2 0.02691 0.01980 0.02827 0.00000 0.00352 0.00000 OB 0.02721 0.03875 0.03059 0.00101 0.01733 -0.00384 OC 0.02303 0.02411 0.02806 -0.00406 0.01055 -0.00213 OD 0.02572 0.02755 0.01667 0.00152 0.00427 0.00128 data_ColRibbe2 _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Colville A A' 'Ribbe P H' _journal_name_full 'American Mineralogist' _journal_volume 53 _journal_year 1968 _journal_page_first 25 _journal_page_last 37 _publ_section_title ; The crystal structure of an adularia and a refinement of the structure of orthoclase Spencer C ; _database_code_amcsd 0000167 _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.561 _cell_length_b 12.996 _cell_length_c 7.192 _cell_angle_alpha 90 _cell_angle_beta 116.01 _cell_angle_gamma 90 _cell_volume 719.129 _exptl_crystal_density_diffrn 2.571 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28380 0.00000 0.13730 1.00000 0.02824 Si1 0.00950 0.18440 0.22390 0.65000 0.01153 Al1 0.00950 0.18440 0.22390 0.35000 0.01153 Si2 0.70890 0.11780 0.34430 0.85000 0.01013 Al2 0.70890 0.11780 0.34430 0.15000 0.01013 OA1 0.00000 0.14590 0.00000 1.00000 0.02280 OA2 0.63460 0.00000 0.28510 1.00000 0.02280 OB 0.82800 0.14700 0.22820 1.00000 0.02786 OC 0.03490 0.31060 0.26070 1.00000 0.02153 OD 0.18150 0.12580 0.40650 1.00000 0.02026 data_Jones_Orthoclase _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Jones J B' 'Taylor W H' _journal_name_full 'Acta Crystallographica' _journal_volume 14 _journal_year 1961 _journal_page_first 443 _journal_page_last 456 _publ_section_title ; The structure of orthoclase ; # Sample is 'Spencer C' not treated in any way # Cell parameters are from Cole et al (1949) as used by these authors _diffrn_ambient_temperature 293(2) _diffrn_ambient_pressure 100 _chemical_formula_sum 'K Al Si3 O8' _cell_length_a 8.5616(2) _cell_length_b 12.9962(4) _cell_length_c 7.1934(2) _cell_angle_alpha 90 _cell_angle_beta 116.015(5) _cell_angle_gamma 90 _cell_volume 719.294 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.2843 0.0000 0.1361 T1 0.0101 0.1848 0.2237 T2 0.7084 0.1175 0.3437 Oa1 0.0000 0.1461 0.0000 Oa2 0.6335 0.0000 0.2840 Ob 0.8276 0.1465 0.2271 Oc 0.0347 0.3104 0.2631 Od 0.1801 0.1256 0.4051 data_weitz _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Weitz G' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 136 _journal_year 1972 _journal_page_first 418 _journal_page_last 426 _publ_section_title ; Die struktur des sanidins bei verschiedenen ordnungsgraden Note: before heating ; _database_code_amcsd 0010740 _chemical_compound_source 'Volkesfeld, Eifel' _chemical_formula_sum 'K (Al Si3) O8' _cell_length_a 8.549 _cell_length_b 13.028 _cell_length_c 7.188 _cell_angle_alpha 90 _cell_angle_beta 116.02 _cell_angle_gamma 90 _cell_volume 719.428 _exptl_crystal_density_diffrn 2.570 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28380 0.00000 0.13660 1.00000 Al1 0.00940 0.18430 0.22390 0.27000 Si1 0.00940 0.18430 0.22390 0.73000 Al2 0.70730 0.11780 0.34430 0.23000 Si2 0.70730 0.11780 0.34430 0.77000 OA1 0.00000 0.14520 0.00000 1.00000 OA2 0.63280 0.00000 0.28380 1.00000 OB 0.82810 0.14440 0.22720 1.00000 OC 0.03370 0.30960 0.25840 1.00000 OD 0.18140 0.12620 0.40520 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.01435 0.03009 0.02494 0.00000 0.00578 0.00000 Al1 0.00867 0.00860 0.00655 0.00101 0.00327 -0.00171 Si1 0.00867 0.00860 0.00655 0.00101 0.00327 -0.00171 Al2 0.00777 0.00516 0.00824 -0.00051 0.00302 -0.00043 Si2 0.00777 0.00516 0.00824 -0.00051 0.00302 -0.00043 OA1 0.03319 0.03009 0.02346 0.00000 0.01584 0.00000 OA2 0.02721 0.01892 0.02832 0.00000 0.00578 0.00000 OB 0.02721 0.03955 0.03086 0.00051 0.01735 -0.00384 OC 0.02272 0.02408 0.02917 -0.00203 0.01106 -0.00256 OD 0.02661 0.02752 0.01712 0.00101 0.00478 0.00171 data_GERING_SVG1 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany No heat treatment ; _diffrn_radiation_probe neutron _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.543(1) _cell_length_b 13.019(1) _cell_length_c 7.183(1) _cell_angle_alpha 90 _cell_angle_beta 115.99(1) _cell_angle_gamma 90 _cell_volume 718.1 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.2847(2) 0.0000 0.1383(3) T1 0.00922(6) 0.18431(3) 0.22364(6) T2 0.20771(5) 0.38226(3) 0.34424(6) Oa1 0.000 0.14588(4) 0.0000 Oa2 0.63343(5) 0.000 0.28523(6) Ob 0.82771(5) 0.14524(4) 0.22676(6) Oc 0.03335(5) 0.30992(3) 0.25748(6) Od 0.18126(5) 0.12628(3) 0.40443(5) data_GERING_SAGA _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany No heat treatment ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.543(1) _cell_length_b 13.019(1) _cell_length_c 7.183(1) _cell_angle_alpha 90 _cell_angle_beta 115.99(1) _cell_angle_gamma 90 _cell_volume 718.1 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28458(8) 0.0000 0.1378(10) T1 0.00935(3) 0.18438(2) 0.22375(3) T2 0.20768(3) 0.38231(2) 0.34432(3) Oa1 0.000 0.14621(7) 0.0000 Oa2 0.63428(12) 0.000 0.28574(15) Ob 0.82757(9) 0.14539(6) 0.22656(11) Oc 0.03306(8) 0.30995(5) 0.25730(10) Od 0.18126(8) 0.12651(5) 0.40478(9) data_GERING_SANU _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany No heat treatment ; _diffrn_radiation_probe neutron _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.543(1) _cell_length_b 13.019(1) _cell_length_c 7.183(1) _cell_angle_alpha 90 _cell_angle_beta 115.99(1) _cell_angle_gamma 90 _cell_volume 718.1 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.2851(2) 0.0000 0.1386(3) T1 0.00947(4) 0.18436(3) 0.22382(5) T2 0.20773(4) 0.38224(2) 0.34434(5) Oa1 0.000 0.14584(3) 0.0000 Oa2 0.63351(5) 0.000 0.28528(7) Ob 0.82773(4) 0.14521(3) 0.22675(5) Oc 0.0334(3) 0.30993(2) 0.25746(4) Od 0.1814(4) 0.12625(2) 0.40445(4) data_GERING_STOT _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 650C for 2000 hours ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.543(1) _cell_length_b 13.019(1) _cell_length_c 7.183(1) _cell_angle_alpha 90 _cell_angle_beta 115.99(1) _cell_angle_gamma 90 _cell_volume 718.1 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28464(7) 0.0000 0.13781(10) T1 0.00936(3) 0.1844(2) 0.22374(4) T2 0.20775(3) 0.38229(2) 0.34429(4) Oa1 0.000 0.14609(7) 0.0000 Oa2 0.63403(12) 0.000 0.28566(15) Ob 0.82783(9) 0.1454(6) 0.22696(11) Oc 0.03336(8) 0.30986(5) 0.25728(10) Od 0.18119(8) 0.12647(5) 0.40449(10) data_GERING_SATO _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 750C for 1900 hours ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.544(1) _cell_length_b 13.026(2) _cell_length_c 7.180(1) _cell_angle_alpha 90 _cell_angle_beta 115.97(1) _cell_angle_gamma 90 _cell_volume 718.4 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28487(10) 0.0000 0.13743(13) T1 0.00936(4) 0.18453(3) 0.22361(5) T2 0.20781(5) 0.38224(3) 0.34416(5) Oa1 0.000 0.14607(10) 0.0000 Oa2 0.6335(16) 0.000 0.28489(20) Ob 0.8281(12) 0.14551(8) 0.2269(15) Oc 0.03362(11) 0.30979(7) 0.25714(14) Od 0.18106(12) 0.12639(7) 0.40412(14) data_GERING_SANG _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 850C for 1200 hours ; _diffrn_radiation_probe neutron _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.545(1) _cell_length_b 13.026(2) _cell_length_c 7.179(1) _cell_angle_alpha 90 _cell_angle_beta 115.97(1) _cell_angle_gamma 90 _cell_volume 718.4 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.2856(3) 0.0000 0.1383(4) T1 0.00943(5) 0.18449(3) 0.22368(6) T2 0.20789(5) 0.38223(3) 0.34420(6) Oa1 0.000 0.14614(4) 0.0000 Oa2 0.63354(7) 0.000 0.28506(8) Ob 0.82826(5) 0.14537(3) 0.22656(6) Oc 0.03326(4) 0.30964(3) 0.2571(5) Od 0.18101(4) 0.12646(3) 0.40378(5) data_GERING_SAND _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 850C for 1200 hours ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.545(1) _cell_length_b 13.026(2) _cell_length_c 7.179(1) _cell_angle_alpha 90 _cell_angle_beta 115.97(1) _cell_angle_gamma 90 _cell_volume 718.4 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28497(7) 0.0000 0.13812(9) T1 0.00941(3) 0.18448(2) 0.22371(3) T2 0.20788(3) 0.38225(1) 0.34430(3) Oa1 0.000 0.14635(7) 0.0000 Oa2 0.63414(12) 0.000 0.28565(14) Ob 0.82804(9) 0.14558(6) 0.22605(11) Oc 0.03292(8) 0.30968(4) 0.25723(9) Od 0.18057(8) 0.12658(4) 0.40426(9) data_GERING_SAAT _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 1050C for 0.25 hours ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.545(1) _cell_length_b 13.026(2) _cell_length_c 7.179(1) _cell_angle_alpha 90 _cell_angle_beta 115.97(1) _cell_angle_gamma 90 _cell_volume 718.4 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28500(6) 0.0000 0.13814(8) T1 0.00941(2) 0.18450(2) 0.22373(3) T2 0.20794(2) 0.38223(1) 0.34431(3) Oa1 0.000 0.14636(6) 0.0000 Oa2 0.63449(11) 0.000 0.28599(18) Ob 0.82820(8) 0.14565(5) 0.22642(10) Oc 0.03306(7) 0.30963(4) 0.25699(8) Od 0.18080(7) 0.12667(4) 0.40437(8) data_GERING_SVG3 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 950C for 20 hours ; _diffrn_radiation_probe neutron _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.546(1) _cell_length_b 13.033(2) _cell_length_c 7.176(2) _cell_angle_alpha 90 _cell_angle_beta 115.97(2) _cell_angle_gamma 90 _cell_volume 718.6 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.2854(2) 0.0000 0.1379(3) T1 0.00948(5) 0.18448(3) 0.22362(5) T2 0.20784(5) 0.38217(3) 0.34427(6) Oa1 0.000 0.14630(4) 0.0000 Oa2 0.63354(6) 0.000 0.28499(7) Ob 0.82849(4) 0.14543(3) 0.22644(5) Oc 0.03317(4) 0.30945(2) 0.25685(5) Od 0.18076(4) 0.12654(2) 0.40339(4) data_GERING_SANI _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 950C for 20 hours ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.546(1) _cell_length_b 13.033(2) _cell_length_c 7.176(2) _cell_angle_alpha 90 _cell_angle_beta 115.97(2) _cell_angle_gamma 90 _cell_volume 718.6 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28516(8) 0.0000 0.13786(11) T1 0.00941(3) 0.18451(2) 0.22357(4) T2 0.20782(3) 0.38221(2) 0.34409(4) Oa1 0.000 0.14656(9) 0.0000 Oa2 0.63409(14) 0.000 0.28557(18) Ob 0.82871(10) 0.14578(7) 0.22685(12) Oc 0.03316(10) 0.30941(6) 0.25689(11) Od 0.18070(9) 0.12665(6) 0.40347(11) data_GERING_SAGT _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 1050C for 500 hours ; _diffrn_radiation_probe neutron _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.546(1) _cell_length_b 13.033(2) _cell_length_c 7.176(2) _cell_angle_alpha 90 _cell_angle_beta 115.97(2) _cell_angle_gamma 90 _cell_volume 718.6 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28510(2) 0.0000 0.1381(2) T1 0.00946(4) 0.18453(3) 0.22357(5) T2 0.20797(4) 0.38216(3) 0.34427(5) Oa1 0.000 0.14632(3) 0.0000 Oa2 0.63384(5) 0.000 0.28483(7) Ob 0.82854(4) 0.14548(2) 0.22655(5) Oc 0.03327(3) 0.30954(2) 0.25693(4) Od 0.18073(3) 0.12654(2) 0.40350(4) data_GERING_SANN _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 1050C for 500 hours ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.546(1) _cell_length_b 13.033(2) _cell_length_c 7.176(2) _cell_angle_alpha 90 _cell_angle_beta 115.97(2) _cell_angle_gamma 90 _cell_volume 718.6 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28523(7) 0.0000 0.13771(9) T1 0.00940(3) 0.18452(2) 0.22363(3) T2 0.20787(3) 0.38219(2) 0.34420(3) Oa1 0.000 0.14649(7) 0.0000 Oa2 0.63432(12) 0.000 0.28528(14) Ob 0.82851(9) 0.14562(6) 0.22645(11) Oc 0.03308(9) 0.30944(5) 0.25667(10) Od 0.18058(9) 0.12670(5) 0.40364(9) data_GERING_ORMA _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Gering E' _journal_name_full 'PhD thesis Kernforshungszentrum Karlsruhe' _journal_year 1985 _publ_section_title ; Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen ; _chemical_compound_source ; Volkesfeld, Eifel, Germany No heat treatment ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.578(1) _cell_length_b 12.978(2) _cell_length_c 7.204(1) _cell_angle_alpha 90 _cell_angle_beta 116.02(2) _cell_angle_gamma 90 _cell_volume 720.7 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28542(6) 0.0000 0.13794(7) T1 0.00941(2) 0.18486(1) 0.22426(2) T2 0.20920(2) 0.38228(1) 0.34453(2) Oa1 0.000 0.14566(6) 0.0000 Oa2 0.63855(10) 0.000 0.28559(10) Ob 0.82650(7) 0.14642(5) 0.22747(8) Oc 0.03523(7) 0.31194(4) 0.25940(7) Od 0.18093(7) 0.12581(4) 0.40759(6) data_Kimata6 _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Kimata M' 'Saito S' 'Shimizu M' 'Iida I' 'Matsui T' _journal_name_full 'neues Jahrbuch fuer Mineralogie Abhandlungen' _journal_volume 171 _journal_year 1996 _journal_page_first 199 _journal_page_last 213 _publ_section_title ; Low-temperature structures of orthoclase and sanidine ; _chemical_formula_sum 'K.946 Fe.044 (Al0.902 Si3.054) O8' _cell_length_a 8.574(1) _cell_length_b 13.006 _cell_length_c 7.191 _cell_angle_alpha 90 _cell_angle_beta 116.07 _cell_angle_gamma 90 _cell_volume 720.2 _cell_measurement_temperature 121 _diffrn_ambient_temperature 121 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.2841(1) 0.0000 0.1375(2) T1 0.0091(1) 0.1848(1) 0.2237(1) T2 0.7085(1) 0.1177(1) 0.3437(1) Oa1 0.0000 0.1453(3) 0.0000 Oa2 0.6372(5) 0.0000 0.2842(6) Ob 0.8267(3) 0.1466(2) 0.2261(4) Oc 0.0341(3) 0.3115(2) 0.2584(4) Od 0.1809(3) 0.1256(2) 0.4064(4) data_rjah003x1abs _audit_creation_method SHELXL-97 _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; _chemical_name_mineral orthoclase _chemical_formula_moiety 'Al1 K0.93 Na0.07 O8 Si3' _chemical_formula_sum 'Al1 K0.93 Na0.07 O8 Si3' _chemical_formula_weight 276.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.5739(6) _cell_length_b 12.9874(5) _cell_length_c 7.2018(5) _cell_angle_alpha 90.00 _cell_angle_beta 116.042(4) _cell_angle_gamma 90.00 _cell_volume 720.52(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1777 _cell_measurement_theta_min 4.4428 _cell_measurement_theta_max 29.9925 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.1458 _exptl_crystal_size_mid 0.0549 _exptl_crystal_size_min 0.0262 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.550 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549.8 _exptl_absorpt_coefficient_mu 1.325 _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_T_max 0.965 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur' _diffrn_detector CCD _diffrn_detector_type 'Oxford Diffraction Eos CCD' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0(1) _diffrn_reflns_number 6742 _diffrn_reflns_av_R_equivalents 0.0546 _diffrn_reflns_av_sigmaI/netI 0.0364 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 4.45 _diffrn_reflns_theta_max 30.02 _reflns_number_total 1088 _reflns_number_gt 898 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Crysalis (Agilent)' _computing_cell_refinement 'Single (Angel and Finger, 2011)' _computing_data_reduction 'Crysalis (Agilent)' _computing_structure_solution 'none' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.4806P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'known structure' _atom_sites_solution_secondary 'known structure' _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0098(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1088 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_ref 0.0728 _refine_ls_wR_factor_gt 0.0677 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Na Na 0.28499(10) 0.0000 0.13858(13) 0.0297(2) Uani 0.07 2 d SP . . K K 0.28499(10) 0.0000 0.13858(13) 0.0297(2) Uani 0.93 2 d SP . . T1 Si 0.00935(8) 0.18481(5) 0.22391(9) 0.01251(16) Uani 0.62 1 d P . . T2 Si 0.70914(7) 0.11767(4) 0.34453(9) 0.01182(16) Uani 0.88 1 d P . . T1A Al 0.00935(8) 0.18481(5) 0.22391(9) 0.01251(16) Uani 0.38 1 d P . . T2A Al 0.70914(7) 0.11767(4) 0.34453(9) 0.01182(16) Uani 0.12 1 d P . . OA1 O 0.0000 0.14607(18) 0.0000 0.0214(5) Uani 1 2 d S . . OA2 O 0.6378(3) 0.0000 0.2849(4) 0.0209(5) Uani 1 2 d S . . OB O 0.8268(2) 0.14672(14) 0.2278(3) 0.0256(4) Uani 1 1 d . . . OC O 0.0352(2) 0.31136(12) 0.2592(2) 0.0196(4) Uani 1 1 d . . . OD O 0.1809(2) 0.12605(12) 0.4067(2) 0.0204(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na 0.0206(4) 0.0359(5) 0.0292(5) 0.000 0.0078(3) 0.000 K 0.0206(4) 0.0359(5) 0.0292(5) 0.000 0.0078(3) 0.000 T1 0.0128(3) 0.0133(3) 0.0115(3) -0.0012(2) 0.0054(2) -0.0024(2) T2 0.0121(3) 0.0104(3) 0.0121(3) 0.0002(2) 0.0045(2) 0.0001(2) T1A 0.0128(3) 0.0133(3) 0.0115(3) -0.0012(2) 0.0054(2) -0.0024(2) T2A 0.0121(3) 0.0104(3) 0.0121(3) 0.0002(2) 0.0045(2) 0.0001(2) OA1 0.0239(12) 0.0206(11) 0.0201(12) 0.000 0.0099(10) 0.000 OA2 0.0209(12) 0.0137(10) 0.0208(12) 0.000 0.0023(9) 0.000 OB 0.0227(9) 0.0315(9) 0.0270(9) 0.0018(7) 0.0149(7) -0.0018(7) OC 0.0174(8) 0.0174(8) 0.0220(9) -0.0030(6) 0.0070(7) -0.0016(6) OD 0.0211(8) 0.0210(8) 0.0144(8) 0.0011(6) 0.0035(7) 0.0018(7) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Na OA2 2.732(2) . ? Na OA1 2.9024(16) 5 ? Na OA1 2.9024(16) . ? Na OD 2.9525(18) 2 ? Na OD 2.9525(18) . ? Na K 4.3933(16) 5 ? T1 OB 1.6532(17) 1_455 ? T1 OA1 1.6572(9) . ? T1 OC 1.6630(17) . ? T1 OD 1.6670(17) . ? T2 OB 1.6163(17) . ? T2 OD 1.6209(17) 6_656 ? T2 OC 1.6269(16) 4 ? T2 OA2 1.6320(10) . ? OA1 T1 1.6572(9) 6 ? OA1 K 2.9024(16) 5 ? OA1 Na 2.9024(16) 5 ? OA2 T2 1.6320(10) 2 ? OA2 K 3.393(3) 5_655 ? OB T1 1.6532(17) 1_655 ? OB K 3.0480(19) 5_655 ? OC T2 1.6269(16) 4_455 ? OC K 3.1181(16) 3_455 ? OD T2 1.6209(17) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 Na OA1 139.04(4) . 5 ? OA2 Na OA1 139.04(4) . . ? OA1 Na OA1 81.63(7) 5 . ? OA2 Na OD 110.43(6) . 2 ? OA1 Na OD 53.98(3) 5 2 ? OA1 Na OD 97.86(5) . 2 ? OA2 Na OD 110.43(6) . . ? OA1 Na OD 97.86(5) 5 . ? OA1 Na OD 53.98(3) . . ? OD Na OD 67.35(6) 2 . ? OA2 Na K 176.19(6) . 5 ? OA1 Na K 40.81(4) 5 5 ? OA1 Na K 40.81(4) . 5 ? OD Na K 72.66(4) 2 5 ? OD Na K 72.66(4) . 5 ? OB T1 OA1 106.48(8) 1_455 . ? OB T1 OC 110.90(9) 1_455 . ? OA1 T1 OC 113.27(10) . . ? OB T1 OD 111.32(9) 1_455 . ? OA1 T1 OD 106.16(8) . . ? OC T1 OD 108.63(8) . . ? OB T2 OD 111.50(9) . 6_656 ? OB T2 OC 110.45(9) . 4 ? OD T2 OC 111.79(9) 6_656 4 ? OB T2 OA2 109.22(11) . . ? OD T2 OA2 108.83(10) 6_656 . ? OC T2 OA2 104.81(10) 4 . ? T1 OA1 T1 144.65(16) . 6 ? T1 OA1 K 101.94(5) . 5 ? T1 OA1 K 100.96(5) 6 5 ? T1 OA1 Na 101.94(5) . 5 ? T1 OA1 Na 100.96(5) 6 5 ? T1 OA1 Na 100.96(5) . . ? T1 OA1 Na 101.94(5) 6 . ? K OA1 Na 98.37(7) 5 . ? Na OA1 Na 98.37(7) 5 . ? T2 OA2 T2 138.91(15) . 2 ? T2 OA2 Na 108.98(8) . . ? T2 OA2 Na 108.98(8) 2 . ? T2 OA2 K 92.18(9) . 5_655 ? T2 OA2 K 92.18(9) 2 5_655 ? Na OA2 K 105.86(7) . 5_655 ? T2 OB T1 152.92(12) . 1_655 ? T2 OB K 105.87(8) . 5_655 ? T1 OB K 96.48(8) 1_655 5_655 ? T2 OC T1 131.01(10) 4_455 . ? T2 OC K 93.70(7) 4_455 3_455 ? T1 OC K 134.81(8) . 3_455 ? T2 OD T1 141.90(11) 6_656 . ? T2 OD Na 119.31(8) 6_656 . ? T1 OD Na 98.78(7) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.355 _refine_diff_density_min -0.450 _refine_diff_density_rms 0.098 data_Tseng3 _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Tseng H-Y' 'Heaney P J' 'Onstott T C' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 22 _journal_year 1995 _journal_page_first 399 _journal_page_last 405 _publ_section_title ; Characterization of lattice strain induced by neutron irradiation Sample: neutron dose = 1.26*10 19 n/cm2 ; _database_code_amcsd 0007930 _chemical_formula_sum 'K Al Si3 O8' _cell_length_a 8.59046 _cell_length_b 12.99323 _cell_length_c 7.18763 _cell_angle_alpha 90 _cell_angle_beta 115.990 _cell_angle_gamma 90 _cell_volume 721.135 _exptl_crystal_density_diffrn 2.564 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28350 0.00000 0.13640 1.00000 0.00600 Al1 0.01040 0.18460 0.22410 0.50000 0.00200 Si1 0.01040 0.18460 0.22410 0.50000 0.00200 Si2 0.70930 0.11900 0.34110 1.00000 0.00200 OA1 0.00000 0.14810 0.00000 1.00000 0.01200 OA2 0.63160 0.00000 0.27390 1.00000 0.01200 OB 0.83110 0.14660 0.23200 1.00000 0.01200 OC 0.03550 0.31200 0.25710 1.00000 0.01200 OD 0.18380 0.12240 0.40990 1.00000 0.01200 data_Ackermann loop_ _publ_author_name 'Ackermann S' 'Kunz M' 'Armbruster T' _journal_name_full ;Schweizerische mineralogische und petrographische Mitteilungen ; _journal_volume 84 _journal_year 2005 _journal_page_first 345 _journal_page_last 354 _publ_section_title ; Cation distribution in a Fe-bearing K-feldspar from Itrongay, Madagascar: A combined neutron- and X-ray single-crystal diffraction study ; _chemical_name_mineral 'Sanidine' _chemical_formula_sum 'K 0.90 Na 0.10 (Al Si3) O8' _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 298 _cell_length_a 8.5832 _cell_length_b 13.0076 _cell_length_c 7.1943 _cell_angle_alpha 90.000 _cell_angle_beta 116.023 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' # Note: published coordinates shifted to z+1/2 to match conventional origin loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M K 0.21490(4) 0.50000 0.86215(5) T1 Si 0.99056(3) 0.18503(2) 0.77617(3) T2 Si 0.20946(2) 0.38211(1) 0.34437(3) Oa1 O 0.00000 0.14630(7) 0.00000 Oa2 O 0.1376(1) 0.50000 0.2847(2) Ob O 0.17233(9) 0.14676(6) 0.7730(1) Oc O 0.03516(8) 0.31119(5) 0.2585(1) Od O 0.31960(8) 0.37380(5) 0.59451(9) data_Tseng1 _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Tseng H-Y' 'Heaney P J' 'Onstott T C' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 22 _journal_year 1995 _journal_page_first 399 _journal_page_last 405 _publ_section_title ; Characterization of lattice strain induced by neutron irradiation Sample: Unirradiated ; _database_code_amcsd 0007928 _chemical_formula_sum 'K Al Si3 O8' _cell_length_a 8.58804 _cell_length_b 13.00492 _cell_length_c 7.19238 _cell_angle_alpha 90 _cell_angle_beta 116.026 _cell_angle_gamma 90 _cell_volume 721.836 _exptl_crystal_density_diffrn 2.561 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28320 0.00000 0.13580 1.00000 0.00600 Al1 0.00900 0.18420 0.22260 0.50000 0.00200 Si1 0.00900 0.18420 0.22260 0.50000 0.00200 Si2 0.70780 0.11848 0.33950 1.00000 0.00200 OA1 0.00000 0.14870 0.00000 1.00000 0.01200 OA2 0.63280 0.00000 0.27820 1.00000 0.01200 OB 0.83070 0.14660 0.22180 1.00000 0.01200 OC 0.03640 0.31260 0.25460 1.00000 0.01200 OD 0.18210 0.12540 0.40630 1.00000 0.01200 data_Tseng2 _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Tseng H-Y' 'Heaney P J' 'Onstott T C' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 22 _journal_year 1995 _journal_page_first 399 _journal_page_last 405 _publ_section_title ; Characterization of lattice strain induced by neutron irradiation Sample: neutron dose = 6.3*10 18 n/cm2 ; _database_code_amcsd 0007929 _chemical_formula_sum 'K Al Si3 O8' _cell_length_a 8.59122 _cell_length_b 13.00089 _cell_length_c 7.19192 _cell_angle_alpha 90 _cell_angle_beta 116.009 _cell_angle_gamma 90 _cell_volume 721.938 _exptl_crystal_density_diffrn 2.561 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.28480 0.00000 0.13970 1.00000 0.00600 Al1 0.01050 0.18666 0.22520 0.50000 0.00200 Si1 0.01050 0.18666 0.22520 0.50000 0.00200 Si2 0.70830 0.11871 0.34440 1.00000 0.00200 OA1 0.00000 0.14750 0.00000 1.00000 0.01200 OA2 0.63430 0.00000 0.28240 1.00000 0.01200 OB 0.82900 0.14840 0.22490 1.00000 0.01200 OC 0.03530 0.31310 0.25270 1.00000 0.01200 OD 0.18140 0.12400 0.41200 1.00000 0.01200 data_Or100_400C loop_ _publ_author_name 'Ohashi Y' 'Finger LW' _journal_name_full 'Carnegie Institution of Washington Yearbook' _journal_volume 73 _journal_year 1974 _journal_page_first 522 _journal_page_last 525 _publ_section_title ; Refinement of the crystal structure of sanidine at 25 and 400C ; _chemical_name_mineral 'Sanidine' _chemical_formula_sum 'K 0.86 Na 0.14 (Al Si3) O8' _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 673 _cell_length_a 8.6030 _cell_length_b 13.0110 _cell_length_c 7.1750 _cell_angle_alpha 90.000 _cell_angle_beta 115.900 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_measurement_temperature 673(2) _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K K 0.29080 0.00000 0.14000 T1 Si 0.01030 0.18570 0.22380 T2 Si 0.71160 0.11910 0.34600 Oa1 O 0.00000 0.14870 0.00000 Oa2 O 0.64600 0.00000 0.28620 Ob O 0.83180 0.14960 0.23090 Oc O 0.03590 0.31040 0.26000 Od O 0.17870 0.12710 0.40390 data_Scambos _chemical_name_mineral 'Sanidine-high' loop_ _publ_author_name 'Scambos T A' 'Smyth J R' 'McCormick T C' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 973 _journal_page_last 978 _publ_section_title ; Crystal-structure refinement of high sanidine from the upper mantle ; _database_code_amcsd 0001125 _chemical_formula_sum 'K (Al Si3) O8' _cell_length_a 8.595 _cell_length_b 13.028 _cell_length_c 7.175 _cell_angle_alpha 90 _cell_angle_beta 115.94 _cell_angle_gamma 90 _cell_volume 722.482 _exptl_crystal_density_diffrn 2.559 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28660 0.00000 0.13800 1.00000 Al1 0.00991 0.18560 0.22381 0.26600 Si1 0.00991 0.18560 0.22381 0.73400 Al2 0.71075 0.11813 0.34438 0.23400 Si2 0.71075 0.11813 0.34438 0.76600 OA1 0.00000 0.14700 0.00000 1.00000 OA2 0.64000 0.00000 0.28490 1.00000 OB 0.83020 0.14760 0.22690 1.00000 OC 0.03510 0.31050 0.25690 1.00000 OD 0.17890 0.12650 0.40380 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02058 0.03173 0.03164 0.00000 0.00960 0.00000 Al1 0.01338 0.00963 0.01139 -0.00194 0.00662 -0.00081 Si1 0.01338 0.00963 0.01139 -0.00194 0.00662 -0.00081 Al2 0.01316 0.00636 0.01308 -0.00051 0.00594 0.00000 Si2 0.01316 0.00636 0.01308 -0.00051 0.00594 0.00000 OA1 0.03057 0.01496 0.01856 0.00000 0.01187 0.00000 OA2 0.02270 0.01058 0.02468 0.00000 0.00556 0.00000 OB 0.02512 0.02691 0.02552 -0.00357 0.01440 0.00000 OC 0.02149 0.01341 0.02278 -0.00102 0.00884 -0.00213 OD 0.02361 0.01651 0.01729 0.00153 0.00581 0.00043 data_Kimata4 _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Kimata M' 'Saito S' 'Shimizu M' 'Iida I' 'Matsui T' _journal_name_full 'neues Jahrbuch fuer Mineralogie Abhandlungen' _journal_volume 171 _journal_year 1996 _journal_page_first 199 _journal_page_last 213 _publ_section_title ; Low-temperature structures of orthoclase and sanidine ; _chemical_formula_sum 'K.946 Fe.044 (Al0.902 Si3.054) O8' _cell_length_a 8.600(1) _cell_length_b 13.005 _cell_length_c 7.193 _cell_angle_alpha 90 _cell_angle_beta 116.03 _cell_angle_gamma 90 _cell_volume 722.9 _cell_measurement_temperature 296 _diffrn_ambient_temperature 296 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.2863(1) 0.0000 0.1387(1) T1 0.0096(1) 0.1856(1) 0.2240(1) T2 0.7104(1) 0.1180(1) 0.3443(1) Oa1 0.0000 0.1462(2) 0.0000 Oa2 0.6400(3) 0.0000 0.2846(4) Ob 0.8284(2) 0.1477(2) 0.2276(3) Oc 0.0364(2) 0.3113(1) 0.2589(3) Od 0.1795(2) 0.1263(1) 0.4060(2) data_Ferg1 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ferguson R B' 'Ball N A' 'Cerny P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 29 _journal_year 1991 _journal_page_first 543 _journal_page_last 552 _publ_section_title ; Structure refinement of an adularian end-member high sanidine from the Buck Claim Pegmatite, Bernic Lake, Manitoba ; # Sample: I from the paper # Note: variety adularia # Note: sample exhibits wavy extinction # _database_code_amcsd 0005270 _chemical_compound_source 'Buck Claim Pegmatite, Bernic Lake, Manitoba, Canada' _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.603 _cell_length_b 13.036 _cell_length_c 7.174 _cell_angle_alpha 90 _cell_angle_beta 116.03 _cell_angle_gamma 90 _cell_volume 722.944 _exptl_crystal_density_diffrn 2.557 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28690 0.00000 0.13830 1.00000 SiT1 0.01000 0.18584 0.22390 0.75000 AlT1 0.01000 0.18584 0.22390 0.25000 SiT2 0.71080 0.11828 0.34420 0.75000 AlT2 0.71080 0.11828 0.34420 0.25000 OA1 0.00000 0.14760 0.00000 1.00000 OA2 0.63960 0.00000 0.28390 1.00000 OB 0.83010 0.14860 0.22640 1.00000 OC 0.03610 0.31030 0.25720 1.00000 OD 0.17820 0.12720 0.40260 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02030 0.03930 0.02960 0.00000 0.01000 0.00000 SiT1 0.01210 0.01210 0.01210 0.00000 0.00530 0.00000 AlT1 0.01210 0.01210 0.01210 0.00000 0.00530 0.00000 SiT2 0.01190 0.01190 0.01190 0.00000 0.00520 0.00000 AlT2 0.01190 0.01190 0.01190 0.00000 0.00520 0.00000 OA1 0.03160 0.02110 0.01630 0.00000 0.01360 0.00000 OA2 0.01890 0.01800 0.02320 0.00000 0.00490 0.00000 OB 0.02250 0.03320 0.02630 -0.00580 0.01470 0.00030 OC 0.01920 0.02030 0.02140 -0.00250 0.00930 -0.00180 OD 0.02270 0.02360 0.01600 0.00270 0.00530 0.00130 data_ferg4 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ferguson R B' 'Ball N A' 'Cerny P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 29 _journal_year 1991 _journal_page_first 543 _journal_page_last 552 _publ_section_title ; Structure refinement of an adularian end-member high sanidine from the Buck Claim Pegmatite, Bernic Lake, Manitoba ; # Sample: IV from the paper # Note: variety adularia # Note: sample exhibits wavy extinction # _database_code_amcsd 0005273 _chemical_compound_source 'Buck Claim Pegmatite, Bernic Lake, Manitoba, Canada' _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.606 _cell_length_b 13.017 _cell_length_c 7.185 _cell_angle_alpha 90 _cell_angle_beta 115.97 _cell_angle_gamma 90 _cell_volume 723.619 _exptl_crystal_density_diffrn 2.555 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28640 0.00000 0.13840 1.00000 SiT1 0.00980 0.18558 0.22390 0.70000 AlT1 0.00980 0.18558 0.22390 0.30000 SiT2 0.71060 0.11816 0.34440 0.80000 AlT2 0.71060 0.11816 0.34440 0.20000 OA1 0.00000 0.14700 0.00000 1.00000 OA2 0.63920 0.00000 0.28440 1.00000 OB 0.82930 0.14790 0.22670 1.00000 OC 0.03620 0.31120 0.25810 1.00000 OD 0.17880 0.12680 0.40460 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02010 0.03510 0.02880 0.00000 0.00930 0.00000 SiT1 0.01180 0.01180 0.01180 0.00000 0.00520 0.00000 AlT1 0.01180 0.01180 0.01180 0.00000 0.00000 0.00000 SiT2 0.01100 0.01100 0.01100 0.00000 0.00480 0.00000 AlT2 0.01100 0.01100 0.01100 0.00000 0.00480 0.00000 OA1 0.03000 0.01810 0.01180 30.00000 0.01320 0.00000 OA2 0.01840 0.01490 0.02410 0.00000 0.00420 0.00000 OB 0.02240 0.03180 0.02360 -0.00320 0.01380 0.00110 OC 0.01980 0.01680 0.02120 -0.00280 0.00930 -0.00260 OD 0.02240 0.02130 0.01360 0.00220 0.00440 0.00140 data_san100x1abs _audit_creation_method SHELXL-97 _chemical_compound_source ; Bendel and Schmidt (2008) European Journal of Mineralogy, 20:1055-1065 ; _chemical_name_mineral 'cation-exchanged sanidine' _chemical_formula_moiety 'Al Ba0.02 K0.98 O8 Si3' _chemical_formula_sum 'Al Ba0.02 K0.98 O8 Si3' _chemical_formula_weight 280.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.6032(2) _cell_length_b 13.0237(2) _cell_length_c 7.1885(2) _cell_angle_alpha 90.00 _cell_angle_beta 115.9940(10) _cell_angle_gamma 90.00 _cell_volume 723.96(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3644 _cell_measurement_theta_min 4.4389 _cell_measurement_theta_max 29.9982 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.2581 _exptl_crystal_size_mid 0.1756 _exptl_crystal_size_min 0.0439 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.570 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 555 _exptl_absorpt_coefficient_mu 1.465 _exptl_absorpt_correction_T_min 0.813 _exptl_absorpt_correction_T_max 0.949 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur' _diffrn_detector CCD _diffrn_detector_type 'Oxford Diffraction Eos CCD' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0(1) _diffrn_reflns_number 6746 _diffrn_reflns_av_R_equivalents 0.0283 _diffrn_reflns_av_sigmaI/netI 0.0169 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 4.44 _diffrn_reflns_theta_max 30.03 _reflns_number_total 1096 _reflns_number_gt 1026 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Crysalis (Agilent)' _computing_cell_refinement 'Single (Angel and Finger, 2011)' _computing_data_reduction 'Crysalis (Agilent)' _computing_structure_solution 'none' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.8154P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'known structure' _atom_sites_solution_secondary 'known structure' _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0421(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1096 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0217 _refine_ls_R_factor_gt 0.0200 _refine_ls_wR_factor_ref 0.0584 _refine_ls_wR_factor_gt 0.0574 _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba 0.28605(6) 0.0000 0.13764(8) 0.02706(14) Uani 0.02 2 d SP . . K K 0.28605(6) 0.0000 0.13764(8) 0.02706(14) Uani 0.98 2 d SP . . T1 Si 0.00973(5) 0.18543(3) 0.22374(6) 0.01068(12) Uani 0.69 1 d P . . T2 Si 0.71030(5) 0.11806(3) 0.34448(6) 0.01025(12) Uani 0.81 1 d P . . T1A Al 0.00973(5) 0.18543(3) 0.22374(6) 0.01068(12) Uani 0.31 1 d P . . T2A Al 0.71030(5) 0.11806(3) 0.34448(6) 0.01025(12) Uani 0.19 1 d P . . OA1 O 0.0000 0.14684(12) 0.0000 0.0198(3) Uani 1 2 d S . . OA2 O 0.6393(2) 0.0000 0.2847(2) 0.0204(3) Uani 1 2 d S . . OB O 0.82872(15) 0.14756(10) 0.22692(19) 0.0240(3) Uani 1 1 d . . . OC O 0.03537(14) 0.31085(8) 0.25818(17) 0.0189(2) Uani 1 1 d . . . OD O 0.17968(14) 0.12660(8) 0.40447(16) 0.0195(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba 0.0171(2) 0.0337(3) 0.0274(3) 0.000 0.00702(18) 0.000 K 0.0171(2) 0.0337(3) 0.0274(3) 0.000 0.00702(18) 0.000 T1 0.01119(19) 0.0118(2) 0.00906(18) -0.00093(12) 0.00442(14) -0.00210(12) T2 0.01014(19) 0.00933(19) 0.01045(18) -0.00005(12) 0.00377(14) -0.00049(12) T1A 0.01119(19) 0.0118(2) 0.00906(18) -0.00093(12) 0.00442(14) -0.00210(12) T2A 0.01014(19) 0.00933(19) 0.01045(18) -0.00005(12) 0.00377(14) -0.00049(12) OA1 0.0251(8) 0.0191(7) 0.0165(7) 0.000 0.0105(6) 0.000 OA2 0.0176(7) 0.0137(7) 0.0237(8) 0.000 0.0034(6) 0.000 OB 0.0202(5) 0.0313(6) 0.0240(5) 0.0004(5) 0.0130(4) -0.0046(5) OC 0.0165(5) 0.0170(5) 0.0213(5) -0.0020(4) 0.0065(4) -0.0015(4) OD 0.0202(5) 0.0204(5) 0.0137(5) 0.0017(4) 0.0036(4) 0.0021(4) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba OA2 2.7456(16) . ? Ba OA1 2.9255(11) 5 ? Ba OA1 2.9255(11) . ? Ba OD 2.9621(12) . ? Ba OD 2.9621(12) 2 ? Ba OB 3.0443(13) 5_655 ? Ba OB 3.0443(13) 6_655 ? Ba OC 3.1290(11) 4 ? Ba OC 3.1290(11) 3_545 ? Ba T2 3.6249(6) . ? Ba T2 3.6249(6) 2 ? Ba T1 3.6272(5) 2 ? T1 OB 1.6431(12) 1_455 ? T1 OA1 1.6518(6) . ? T1 OC 1.6523(11) . ? T1 OD 1.6576(11) . ? T2 OB 1.6292(12) . ? T2 OD 1.6333(11) 6_656 ? T2 OC 1.6397(11) 4 ? T2 OA2 1.6407(6) . ? OA1 T1 1.6518(6) 6 ? OA1 K 2.9255(11) 5 ? OA1 Ba 2.9255(11) 5 ? OA2 T2 1.6407(6) 2 ? OA2 K 3.3670(18) 5_655 ? OB T1 1.6431(12) 1_655 ? OB Ba 3.0443(13) 5_655 ? OB K 3.0443(13) 5_655 ? OC T2 1.6397(11) 4_455 ? OC Ba 3.1290(11) 3_455 ? OC K 3.1290(11) 3_455 ? OD T2 1.6333(11) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 Ba OA1 139.06(2) . 5 ? OA2 Ba OA1 139.06(2) . . ? OA1 Ba OA1 81.65(5) 5 . ? OA2 Ba OD 110.78(4) . . ? OA1 Ba OD 97.47(3) 5 . ? OA1 Ba OD 53.29(2) . . ? OA2 Ba OD 110.78(4) . 2 ? OA1 Ba OD 53.29(2) 5 2 ? OA1 Ba OD 97.47(3) . 2 ? OD Ba OD 67.65(4) . 2 ? OA2 Ba OB 102.60(4) . 5_655 ? OA1 Ba OB 52.32(2) 5 5_655 ? OA1 Ba OB 102.37(3) . 5_655 ? OD Ba OB 146.42(3) . 5_655 ? OD Ba OB 97.49(3) 2 5_655 ? OA2 Ba OB 102.60(4) . 6_655 ? OA1 Ba OB 102.37(3) 5 6_655 ? OA1 Ba OB 52.32(2) . 6_655 ? OD Ba OB 97.49(3) . 6_655 ? OD Ba OB 146.42(3) 2 6_655 ? OB Ba OB 78.29(5) 5_655 6_655 ? OA2 Ba OC 52.02(2) . 4 ? OA1 Ba OC 168.89(3) 5 4 ? OA1 Ba OC 87.24(3) . 4 ? OD Ba OC 75.60(3) . 4 ? OD Ba OC 128.88(3) 2 4 ? OB Ba OC 131.28(3) 5_655 4 ? OB Ba OC 70.47(3) 6_655 4 ? OA2 Ba OC 52.02(2) . 3_545 ? OA1 Ba OC 87.24(3) 5 3_545 ? OA1 Ba OC 168.89(3) . 3_545 ? OD Ba OC 128.88(3) . 3_545 ? OD Ba OC 75.60(3) 2 3_545 ? OB Ba OC 70.47(3) 5_655 3_545 ? OB Ba OC 131.28(3) 6_655 3_545 ? OC Ba OC 103.86(4) 4 3_545 ? OA2 Ba T2 25.364(8) . . ? OA1 Ba T2 164.27(3) 5 . ? OA1 Ba T2 114.08(2) . . ? OD Ba T2 92.27(2) . . ? OD Ba T2 120.78(3) 2 . ? OB Ba T2 120.62(3) 5_655 . ? OB Ba T2 88.49(2) 6_655 . ? OC Ba T2 26.83(2) 4 . ? OC Ba T2 77.03(2) 3_545 . ? OA2 Ba T2 25.364(8) . 2 ? OA1 Ba T2 114.08(2) 5 2 ? OA1 Ba T2 164.27(3) . 2 ? OD Ba T2 120.78(3) . 2 ? OD Ba T2 92.27(2) 2 2 ? OB Ba T2 88.49(2) 5_655 2 ? OB Ba T2 120.62(3) 6_655 2 ? OC Ba T2 77.03(2) 4 2 ? OC Ba T2 26.83(2) 3_545 2 ? T2 Ba T2 50.198(13) . 2 ? OA2 Ba T1 129.20(2) . 2 ? OA1 Ba T1 26.538(9) 5 2 ? OA1 Ba T1 88.62(3) . 2 ? OD Ba T1 81.29(3) . 2 ? OD Ba T1 26.78(2) 2 2 ? OB Ba T1 74.75(2) 5_655 2 ? OB Ba T1 125.28(3) 6_655 2 ? OC Ba T1 153.88(3) 4 2 ? OC Ba T1 81.35(2) 3_545 2 ? T2 Ba T1 146.082(16) . 2 ? T2 Ba T1 105.367(10) 2 2 ? OB T1 OA1 106.16(5) 1_455 . ? OB T1 OC 111.08(6) 1_455 . ? OA1 T1 OC 113.15(7) . . ? OB T1 OD 111.48(6) 1_455 . ? OA1 T1 OD 105.87(5) . . ? OC T1 OD 109.00(6) . . ? OB T2 OD 111.45(6) . 6_656 ? OB T2 OC 110.46(6) . 4 ? OD T2 OC 111.77(6) 6_656 4 ? OB T2 OA2 109.31(8) . . ? OD T2 OA2 108.80(7) 6_656 . ? OC T2 OA2 104.80(7) 4 . ? T1 OA1 T1 144.58(11) . 6 ? T1 OA1 K 101.79(3) . 5 ? T1 OA1 K 101.15(3) 6 5 ? T1 OA1 Ba 101.79(3) . 5 ? T1 OA1 Ba 101.15(3) 6 5 ? T1 OA1 Ba 101.15(3) . . ? T1 OA1 Ba 101.79(3) 6 . ? K OA1 Ba 98.35(5) 5 . ? Na OA1 Ba 98.35(5) 5 . ? Ba OA1 Ba 98.35(5) 5 . ? T2 OA2 T2 139.16(10) . 2 ? T2 OA2 Ba 108.84(5) . . ? T2 OA2 Ba 108.84(5) 2 . ? T2 OA2 K 92.30(6) . 5_655 ? T2 OA2 K 92.30(6) 2 5_655 ? Ba OA2 K 105.62(5) . 5_655 ? T2 OB T1 152.86(8) . 1_655 ? T2 OB Ba 104.89(6) . 5_655 ? T1 OB Ba 97.43(5) 1_655 5_655 ? T2 OB K 104.89(6) . 5_655 ? T1 OB K 97.43(5) 1_655 5_655 ? T2 OC T1 130.92(7) 4_455 . ? T2 OC Ba 93.69(5) 4_455 3_455 ? T1 OC Ba 134.95(5) . 3_455 ? T2 OC K 93.69(5) 4_455 3_455 ? T1 OC K 134.95(5) . 3_455 ? T2 OD T1 141.48(8) 6_656 . ? T2 OD Ba 118.93(5) 6_656 . ? T1 OD Ba 99.58(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.391 _refine_diff_density_min -0.387 _refine_diff_density_rms 0.081 data_ferg3 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ferguson R B' 'Ball N A' 'Cerny P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 29 _journal_year 1991 _journal_page_first 543 _journal_page_last 552 _publ_section_title ; Structure refinement of an adularian end-member high sanidine from the Buck Claim Pegmatite, Bernic Lake, Manitoba ; # Sample: III from the paper # Note: variety adularia # Note: sample exhibits wavy extinction # _database_code_amcsd 0005272 _chemical_compound_source 'Buck Claim Pegmatite, Bernic Lake, Manitoba, Canada' _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.611 _cell_length_b 13.046 _cell_length_c 7.175 _cell_angle_alpha 90 _cell_angle_beta 116.01 _cell_angle_gamma 90 _cell_volume 724.396 _exptl_crystal_density_diffrn 2.552 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28650 0.00000 0.13820 1.00000 SiT1 0.01000 0.18572 0.22380 0.73000 AlT1 0.01000 0.18572 0.22380 0.27000 SiT2 0.71070 0.11825 0.34420 0.77000 AlT2 0.71070 0.11825 0.34420 0.23000 OA1 0.00000 0.14740 0.00000 1.00000 OA2 0.63980 0.00000 0.28500 1.00000 OB 0.82990 0.14820 0.22650 1.00000 OC 0.03620 0.31090 0.25760 1.00000 OD 0.17880 0.12680 0.40350 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02070 0.03880 0.02980 0.00000 0.00930 0.00000 SiT1 0.01290 0.01290 0.01290 0.00000 0.00570 0.00000 AlT1 0.01290 0.01290 0.01290 0.00000 0.00570 0.00000 SiT2 0.01270 0.01270 0.01270 0.00000 0.00560 0.00000 AlT2 0.01270 0.01270 0.01270 0.00000 0.00560 0.00000 OA1 0.02980 0.02280 0.01710 0.00000 0.01140 0.00000 OA2 0.01920 0.01760 0.02350 0.00000 0.00440 0.00000 OB 0.02180 0.03510 0.02590 -0.00430 0.01350 0.00010 OC 0.01930 0.01990 0.02190 -0.00280 0.00860 -0.00290 OD 0.02330 0.02310 0.01680 0.00230 0.00510 0.00120 data_Ferg2 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ferguson R B' 'Ball N A' 'Cerny P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 29 _journal_year 1991 _journal_page_first 543 _journal_page_last 552 _publ_section_title ; Structure refinement of an adularian end-member high sanidine from the Buck Claim Pegmatite, Bernic Lake, Manitoba ; # Sample: II from the paper # Note: variety adularia # Note: sample exhibits wavy extinction # _database_code_amcsd 0005271 _chemical_compound_source 'Buck Claim Pegmatite, Bernic Lake, Manitoba, Canada' _chemical_formula_sum 'K (Si3 Al) O8' _cell_length_a 8.608 _cell_length_b 13.041 _cell_length_c 7.180 _cell_angle_alpha 90 _cell_angle_beta 115.98 _cell_angle_gamma 90 _cell_volume 724.556 _exptl_crystal_density_diffrn 2.552 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.28680 0.00000 0.13830 1.00000 SiT1 0.01000 0.18569 0.22370 0.73000 AlT1 0.01000 0.18569 0.22370 0.27000 SiT2 0.71080 0.11824 0.34420 0.77000 AlT2 0.71080 0.11824 0.34420 0.23000 OA1 0.00000 0.14750 0.00000 1.00000 OA2 0.63930 0.00000 0.28410 1.00000 OB 0.83010 0.14820 0.22680 1.00000 OC 0.03630 0.31070 0.25790 1.00000 OD 0.17850 0.12720 0.40360 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.02310 0.03510 0.03050 0.00000 0.01060 0.00000 SiT1 0.01270 0.01270 0.01270 0.00000 0.00560 0.00000 AlT1 0.01270 0.01270 0.01270 0.00000 0.00560 0.00000 SiT2 0.01220 0.01220 0.01220 0.00000 0.00540 0.00000 AlT2 0.01220 0.01220 0.01220 0.00000 0.00540 0.00000 OA1 0.03520 0.01850 0.01730 0.00000 0.01460 0.00000 OA2 0.01960 0.01480 0.02450 0.00000 0.00370 0.00000 OB 0.02570 0.02910 0.02610 -0.00380 0.01470 0.00110 OC 0.02290 0.01430 0.02360 -0.00210 0.01090 -0.00230 OD 0.02570 0.01920 0.01730 0.00190 0.00780 0.00110 ############################################################ # Next blocks are the HT data from Innsbruck on Or92 # with the gemini RT data first data_h003pd01_gemini_abs _audit_creation_date 2012-10-08T16:24:02-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; _chemical_name_mineral orthoclase _chemical_formula_moiety 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_sum 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_weight 277.06 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.5739(6) _cell_length_b 12.9874(5) _cell_length_c 7.2018(5) _cell_angle_alpha 90 _cell_angle_beta 116.042(4) _cell_angle_gamma 90 _cell_volume 720.52(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 45 _cell_measurement_theta_min 6 _cell_measurement_theta_max 22 _cell_measurement_wavelength 0.710726 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.3595 _exptl_crystal_size_mid 0.2563 _exptl_crystal_size_min 0.1617 _exptl_crystal_density_diffrn 2.554 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549.6 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 10 6 0 0.0842 5 -16 1 0.1494 0 -1 9 0.0836 0 1 -9 0.0936 -7 15 2 0.1318 -10 -10 4 0.0953 -10 -8 0 0.0654 -5 16 0 0.126 -9 -10 0 0.0748 12 0 -6 0.135 -4 16 -2 0.1198 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.329 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_absorpt_correction_T_min 0.741 _exptl_absorpt_correction_T_max 0.852 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector_area_resol_mean 10.3575 _diffrn_orient_matrix_ub_11 -0.0876822 _diffrn_orient_matrix_ub_12 0.0025779 _diffrn_orient_matrix_ub_13 -0.0159948 _diffrn_orient_matrix_ub_21 -0.0279195 _diffrn_orient_matrix_ub_22 -0.0005869 _diffrn_orient_matrix_ub_23 -0.1084726 _diffrn_orient_matrix_ub_31 -0.0038745 _diffrn_orient_matrix_ub_32 -0.0545789 _diffrn_orient_matrix_ub_33 0.0003635 _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_unetI/netI 0.0216 _diffrn_reflns_number 3842 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 31.76 _diffrn_reflns_theta_full 30 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.913 _reflns_number_total 1175 _reflns_number_gt 1131 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_structure_solution none _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics none _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary none _atom_sites_solution_secondary none _atom_sites_solution_hydrogens none #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.9501P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.075(2) _refine_ls_number_reflns 1175 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0214 _refine_ls_R_factor_gt 0.0204 _refine_ls_wR_factor_ref 0.0584 _refine_ls_wR_factor_gt 0.0579 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.087 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.435 _refine_diff_density_min -0.502 _refine_diff_density_rms 0.085 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K K 0.28459(6) 0 0.13815(8) 0.02791(13) Uani 0.92 2 d SP . . Na Na 0.28459(6) 0 0.13815(8) 0.02791(13) Uani 0.08 2 d SP . . T1 Si 0.00935(4) 0.18474(3) 0.22409(5) 0.01086(11) Uani 0.62 1 d P . . T2 Si 0.70899(4) 0.11770(2) 0.34449(5) 0.01088(11) Uani 0.88 1 d P . . T1A Al 0.00935(4) 0.18474(3) 0.22409(5) 0.01086(11) Uani 0.38 1 d P . . T2A Al 0.70899(4) 0.11770(2) 0.34449(5) 0.01088(11) Uani 0.12 1 d P . . OA1 O 0 0.14592(11) 0 0.0211(3) Uani 1 2 d S . . OA2 O 0.63753(19) 0 0.2852(2) 0.0208(3) Uani 1 2 d S . . OB O 0.82646(14) 0.14651(9) 0.22738(17) 0.0249(2) Uani 1 1 d . . . OC O 0.03505(13) 0.31153(7) 0.25924(16) 0.0191(2) Uani 1 1 d . . . OD O 0.18100(13) 0.12582(7) 0.40703(14) 0.0196(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K 0.0185(2) 0.0336(3) 0.0281(2) 0 0.00699(18) 0 Na 0.0185(2) 0.0336(3) 0.0281(2) 0 0.00699(18) 0 T1 0.01133(17) 0.01162(17) 0.00984(16) -0.00138(10) 0.00484(12) -0.00226(10) T2 0.01070(17) 0.00972(16) 0.01153(16) 0.00038(10) 0.00424(12) -0.00010(10) T1A 0.01133(17) 0.01162(17) 0.00984(16) -0.00138(10) 0.00484(12) -0.00226(10) T2A 0.01070(17) 0.00972(16) 0.01153(16) 0.00038(10) 0.00424(12) -0.00010(10) OA1 0.0241(7) 0.0196(6) 0.0207(6) 0 0.0108(5) 0 OA2 0.0202(6) 0.0128(6) 0.0223(6) 0 0.0027(5) 0 OB 0.0216(5) 0.0317(5) 0.0270(5) 0.0020(4) 0.0158(4) -0.0026(4) OC 0.0161(4) 0.0177(4) 0.0214(4) -0.0031(3) 0.0063(3) -0.0025(3) OD 0.0204(5) 0.0198(4) 0.0131(4) 0.0013(3) 0.0023(3) 0.0017(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K OA2 2.7321(16) . ? K OA1 2.8989(10) 5 ? K OA1 2.8989(10) . ? K OD 2.9529(11) . ? K OD 2.9529(11) 2 ? K OB 3.0424(12) 5_655 ? K OB 3.0424(12) 6_655 ? K OC 3.1175(10) 4 ? K OC 3.1175(10) 3_545 ? T1 OB 1.6549(11) 1_455 ? T1 OA1 1.6588(6) . ? T1 OC 1.6658(10) . ? T1 OD 1.6687(10) . ? T2 OB 1.6160(11) . ? T2 OD 1.6190(10) 6_656 ? T2 OC 1.6254(10) 4 ? T2 OA2 1.6324(6) . ? OA1 T1 1.6588(6) 6 ? OA1 K 2.8989(10) 5 ? OA2 T2 1.6324(6) 2 ? OA2 K 3.3953(17) 5_655 ? OB T1 1.6549(11) 1_655 ? OB K 3.0424(12) 5_655 ? OC T2 1.6254(10) 4_455 ? OC K 3.1175(10) 3_455 ? OD T2 1.6190(10) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 K OA1 139.04(2) . 5 ? OA2 K OA1 139.04(2) . . ? OA1 K OA1 81.65(5) 5 . ? OA2 K OD 110.28(4) . . ? OA1 K OD 97.85(3) 5 . ? OA1 K OD 54.06(2) . . ? OA2 K OD 110.28(4) . 2 ? OA1 K OD 54.06(2) 5 2 ? OA1 K OD 97.85(3) . 2 ? OD K OD 67.20(4) . 2 ? OA2 K OB 102.01(3) . 5_655 ? OA1 K OB 52.96(2) 5 5_655 ? OA1 K OB 102.44(3) . 5_655 ? OD K OB 147.52(3) . 5_655 ? OD K OB 98.71(3) 2 5_655 ? OA2 K OB 102.01(3) . 6_655 ? OA1 K OB 102.44(3) 5 6_655 ? OA1 K OB 52.96(2) . 6_655 ? OD K OB 98.71(3) . 6_655 ? OD K OB 147.52(3) 2 6_655 ? OB K OB 77.42(4) 5_655 6_655 ? OA2 K OC 51.823(19) . 4 ? OA1 K OC 169.09(3) 5 4 ? OA1 K OC 87.44(3) . 4 ? OD K OC 75.56(3) . 4 ? OD K OC 128.29(3) 2 4 ? OB K OC 130.43(3) 5_655 4 ? OB K OC 70.52(3) 6_655 4 ? OA2 K OC 51.823(19) . 3_545 ? OA1 K OC 87.44(3) 5 3_545 ? OA1 K OC 169.09(3) . 3_545 ? OD K OC 128.29(3) . 3_545 ? OD K OC 75.56(3) 2 3_545 ? OB K OC 70.52(3) 5_655 3_545 ? OB K OC 130.43(3) 6_655 3_545 ? OC K OC 103.47(4) 4 3_545 ? OB T1 OA1 106.34(5) 1_455 . ? OB T1 OC 110.94(6) 1_455 . ? OA1 T1 OC 113.27(6) . . ? OB T1 OD 111.33(6) 1_455 . ? OA1 T1 OD 106.14(5) . . ? OC T1 OD 108.75(5) . . ? OB T2 OD 111.57(6) . 6_656 ? OB T2 OC 110.53(6) . 4 ? OD T2 OC 111.92(5) 6_656 4 ? OB T2 OA2 109.18(7) . . ? OD T2 OA2 108.65(6) 6_656 . ? OC T2 OA2 104.71(6) 4 . ? T1 OA1 T1 144.61(10) 6 . ? T1 OA1 K 101.01(3) 6 5 ? T1 OA1 K 101.92(3) . 5 ? T1 OA1 K 101.92(3) 6 . ? T1 OA1 K 101.01(3) . . ? K OA1 K 98.35(5) 5 . ? T2 OA2 T2 138.92(10) . 2 ? T2 OA2 K 109.03(5) . . ? T2 OA2 K 109.03(5) 2 . ? T2 OA2 K 92.05(6) . 5_655 ? T2 OA2 K 92.05(6) 2 5_655 ? K OA2 K 105.84(4) . 5_655 ? T2 OB T1 152.69(8) . 1_655 ? T2 OB K 106.07(5) . 5_655 ? T1 OB K 96.54(5) 1_655 5_655 ? T2 OC T1 130.88(7) 4_455 . ? T2 OC K 93.83(4) 4_455 3_455 ? T1 OC K 134.81(5) . 3_455 ? T2 OD T1 141.86(7) 6_656 . ? T2 OD K 119.46(5) 6_656 . ? T1 OD K 98.68(4) . . ? data_h003pd01_rtend_abs _audit_creation_date 2012-10-08T15:20:33-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; _chemical_formula_moiety 'K0.92 Na0.08 Al1 Si3 O8' _chemical_name_mineral orthoclase _chemical_formula_sum 'K0.92 Na0.08 Al1 Si3 O8' _chemical_formula_weight 277.06 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.5750(11) _cell_length_b 12.9840(16) _cell_length_c 7.2008(9) _cell_angle_alpha 90 _cell_angle_beta 116.028(9) _cell_angle_gamma 90 _cell_volume 720.41(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3850 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 29.48 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 2.555 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549.6 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 3 -14 0.102 1 -2 13 0.083 1 15 0 0.166 -1 -12 0 0.192 -5 11 2 0.157 10 -1 -4 0.108 3 -5 -1 0.164 6 9 -2 0.158 10 -1 -10 0.125 5 9 -11 0.133 2 7 -8 0.122 1 0 -5 0.106 -9 -8 -9 0.113 -5 9 -6 0.132 -3 19 -5 0.156 -3 -3 -1 0.118 -2 4 -1 0.143 -4 17 -2 0.155 -11 -13 1 0.122 -4 9 0 0.14 0 -7 4 0.16 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.329 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7089 _exptl_absorpt_correction_T_max 0.8131 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_av_unetI/netI 0.0342 _diffrn_reflns_number 3438 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 29.11 _diffrn_reflns_theta_full 29.11 _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _reflns_number_total 1000 _reflns_number_gt 961 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution none _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics none _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary none _atom_sites_solution_secondary none _atom_sites_solution_hydrogens none #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+1.1294P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.075(4) _refine_ls_number_reflns 1000 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.028 _refine_ls_R_factor_gt 0.0266 _refine_ls_wR_factor_ref 0.0756 _refine_ls_wR_factor_gt 0.0747 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.39 _refine_diff_density_min -0.417 _refine_diff_density_rms 0.079 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K K 0.28476(8) 0 0.13825(10) 0.0319(2) Uani 0.92 2 d SP . . Na Na 0.28476(8) 0 0.13825(10) 0.0319(2) Uani 0.08 2 d SP . . T1 Si 0.00932(6) 0.18481(4) 0.22407(6) 0.01412(17) Uani 0.62 1 d P . . T2 Si 0.70912(6) 0.11770(4) 0.34449(6) 0.01425(17) Uani 0.88 1 d P . . T1A Al 0.00932(6) 0.18481(4) 0.22407(6) 0.01412(17) Uani 0.38 1 d P . . T2A Al 0.70912(6) 0.11770(4) 0.34449(6) 0.01425(17) Uani 0.12 1 d P . . OA1 O 0 0.14607(16) 0 0.0246(4) Uani 1 2 d S . . OA2 O 0.6379(3) 0 0.2853(3) 0.0245(4) Uani 1 2 d S . . OB O 0.82665(19) 0.14651(13) 0.2277(2) 0.0285(3) Uani 1 1 d . . . OC O 0.03510(17) 0.31147(11) 0.2593(2) 0.0225(3) Uani 1 1 d . . . OD O 0.18081(18) 0.12583(11) 0.40697(18) 0.0233(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K 0.0225(3) 0.0379(4) 0.0322(3) 0 0.0092(2) 0 Na 0.0225(3) 0.0379(4) 0.0322(3) 0 0.0092(2) 0 T1 0.0152(3) 0.0145(3) 0.0135(2) -0.00143(15) 0.00705(17) -0.00238(16) T2 0.0147(3) 0.0129(3) 0.0150(2) 0.00039(14) 0.00640(17) -0.00001(15) T1A 0.0152(3) 0.0145(3) 0.0135(2) -0.00143(15) 0.00705(17) -0.00238(16) T2A 0.0147(3) 0.0129(3) 0.0150(2) 0.00039(14) 0.00640(17) -0.00001(15) OA1 0.0274(10) 0.0231(10) 0.0244(8) 0 0.0125(7) 0 OA2 0.0247(9) 0.0163(9) 0.0258(9) 0 0.0049(7) 0 OB 0.0260(7) 0.0342(8) 0.0308(7) 0.0023(6) 0.0175(6) -0.0022(6) OC 0.0197(6) 0.0213(7) 0.0248(6) -0.0027(5) 0.0082(5) -0.0020(5) OD 0.0242(7) 0.0237(7) 0.0168(6) 0.0010(5) 0.0042(5) 0.0011(5) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K OA2 2.734(2) . ? K OA1 2.9012(15) 5 ? K OA1 2.9012(15) . ? K OD 2.9532(15) 2 ? K OD 2.9532(15) . ? K OB 3.0441(17) 5_655 ? K OB 3.0441(17) 6_655 ? K OC 3.1174(15) 4 ? K OC 3.1174(15) 3_545 ? T1 OB 1.6546(15) 1_455 ? T1 OA1 1.6582(8) . ? T1 OC 1.6639(15) . ? T1 OD 1.6684(14) . ? T2 OB 1.6145(14) . ? T2 OD 1.6194(13) 6_656 ? T2 OC 1.6265(14) 4 ? T2 OA2 1.6315(8) . ? OA1 T1 1.6582(8) 6 ? OA1 K 2.9012(15) 5 ? OA2 T2 1.6315(8) 2 ? OA2 K 3.393(2) 5_655 ? OB T1 1.6546(15) 1_655 ? OB K 3.0441(17) 5_655 ? OC T2 1.6265(14) 4_455 ? OC K 3.1174(15) 3_455 ? OD T2 1.6194(13) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 K OA1 139.04(3) . 5 ? OA2 K OA1 139.04(3) . . ? OA1 K OA1 81.64(7) 5 . ? OA2 K OD 110.35(5) . 2 ? OA1 K OD 54.03(3) 5 2 ? OA1 K OD 97.81(4) . 2 ? OA2 K OD 110.35(5) . . ? OA1 K OD 97.81(4) 5 . ? OA1 K OD 54.03(3) . . ? OD K OD 67.18(6) 2 . ? OA2 K OB 102.04(5) . 5_655 ? OA1 K OB 52.93(3) 5 5_655 ? OA1 K OB 102.38(4) . 5_655 ? OD K OB 98.70(4) 2 5_655 ? OD K OB 147.42(4) . 5_655 ? OA2 K OB 102.04(5) . 6_655 ? OA1 K OB 102.38(4) 5 6_655 ? OA1 K OB 52.93(3) . 6_655 ? OD K OB 147.42(4) 2 6_655 ? OD K OB 98.70(4) . 6_655 ? OB K OB 77.35(6) 5_655 6_655 ? OA2 K OC 51.83(3) . 4 ? OA1 K OC 169.08(4) 5 4 ? OA1 K OC 87.43(4) . 4 ? OD K OC 128.31(4) 2 4 ? OD K OC 75.59(4) . 4 ? OB K OC 130.45(4) 5_655 4 ? OB K OC 70.57(4) 6_655 4 ? OA2 K OC 51.83(3) . 3_545 ? OA1 K OC 87.43(4) 5 3_545 ? OA1 K OC 169.08(4) . 3_545 ? OD K OC 75.59(4) 2 3_545 ? OD K OC 128.31(4) . 3_545 ? OB K OC 70.57(4) 5_655 3_545 ? OB K OC 130.45(4) 6_655 3_545 ? OC K OC 103.49(5) 4 3_545 ? OB T1 OA1 106.41(6) 1_455 . ? OB T1 OC 110.97(8) 1_455 . ? OA1 T1 OC 113.24(9) . . ? OB T1 OD 111.24(8) 1_455 . ? OA1 T1 OD 106.16(7) . . ? OC T1 OD 108.73(7) . . ? OB T2 OD 111.48(8) . 6_656 ? OB T2 OC 110.59(8) . 4 ? OD T2 OC 111.92(7) 6_656 4 ? OB T2 OA2 109.18(10) . . ? OD T2 OA2 108.65(9) 6_656 . ? OC T2 OA2 104.76(9) 4 . ? T1 OA1 T1 144.69(14) 6 . ? T1 OA1 K 100.98(4) 6 5 ? T1 OA1 K 101.89(4) . 5 ? T1 OA1 K 101.89(4) 6 . ? T1 OA1 K 100.98(4) . . ? K OA1 K 98.36(7) 5 . ? T2 OA2 T2 139.01(13) . 2 ? T2 OA2 K 108.98(7) . . ? T2 OA2 K 108.98(7) 2 . ? T2 OA2 K 92.09(8) . 5_655 ? T2 OA2 K 92.09(8) 2 5_655 ? K OA2 K 105.79(6) . 5_655 ? T2 OB T1 152.82(10) . 1_655 ? T2 OB K 106.00(7) . 5_655 ? T1 OB K 96.53(6) 1_655 5_655 ? T2 OC T1 130.91(9) 4_455 . ? T2 OC K 93.82(6) 4_455 3_455 ? T1 OC K 134.78(7) . 3_455 ? T2 OD T1 141.87(10) 6_656 . ? T2 OD K 119.40(7) 6_656 . ? T1 OD K 98.72(6) . . ? data_h003pd01_rt_abs _audit_creation_date 2012-10-08T12:32:05-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_moiety 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_sum 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_weight 277.06 _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; _chemical_name_mineral orthoclase #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.5752(11) _cell_length_b 12.9860(16) _cell_length_c 7.2013(9) _cell_angle_alpha 90 _cell_angle_beta 116.023(9) _cell_angle_gamma 90 _cell_volume 720.62(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2489 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 29.45 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 2.55 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549.6 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 3 -14 0.102 1 -2 13 0.083 1 15 0 0.166 -1 -12 0 0.192 -5 11 2 0.157 10 -1 -4 0.108 3 -5 -1 0.164 6 9 -2 0.158 10 -1 -10 0.125 5 9 -11 0.133 2 7 -8 0.122 1 0 -5 0.106 -9 -8 -9 0.113 -5 9 -6 0.132 -3 19 -5 0.156 -3 -3 -1 0.118 -2 4 -1 0.143 -4 17 -2 0.155 -11 -13 1 0.122 -4 9 0 0.14 0 -7 4 0.16 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.33 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7089 _exptl_absorpt_correction_T_max 0.8131 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_av_unetI/netI 0.0303 _diffrn_reflns_number 3445 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 29.11 _diffrn_reflns_theta_full 29.11 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _reflns_number_total 1003 _reflns_number_gt 958 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution none _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics none _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary none _atom_sites_solution_secondary none _atom_sites_solution_hydrogens none #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.8330P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.085(4) _refine_ls_number_reflns 1003 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0271 _refine_ls_wR_factor_ref 0.0768 _refine_ls_wR_factor_gt 0.0759 _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_restrained_S_all 1.154 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.492 _refine_diff_density_min -0.498 _refine_diff_density_rms 0.088 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K K 0.28485(8) 0 0.13820(10) 0.0321(2) Uani 0.92 2 d SP . . Na Na 0.28485(8) 0 0.13820(10) 0.0321(2) Uani 0.08 2 d SP . . T1 Si 0.00927(6) 0.18479(4) 0.22406(6) 0.01464(17) Uani 0.62 1 d P . . T2 Si 0.70902(6) 0.11769(4) 0.34450(6) 0.01482(17) Uani 0.88 1 d P . . T1A Al 0.00927(6) 0.18479(4) 0.22406(6) 0.01464(17) Uani 0.38 1 d P . . T2A Al 0.70902(6) 0.11769(4) 0.34450(6) 0.01482(17) Uani 0.12 1 d P . . OA1 O 0 0.14606(16) 0 0.0248(4) Uani 1 2 d S . . OA2 O 0.6380(3) 0 0.2854(3) 0.0252(4) Uani 1 2 d S . . OB O 0.82683(19) 0.14641(12) 0.2278(2) 0.0289(3) Uani 1 1 d . . . OC O 0.03505(17) 0.31152(10) 0.2593(2) 0.0228(3) Uani 1 1 d . . . OD O 0.18076(17) 0.12584(11) 0.40681(18) 0.0237(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K 0.0229(3) 0.0381(4) 0.0323(3) 0 0.0093(2) 0 Na 0.0229(3) 0.0381(4) 0.0323(3) 0 0.0093(2) 0 T1 0.0160(2) 0.0151(3) 0.0137(2) -0.00138(15) 0.00729(17) -0.00226(16) T2 0.0155(2) 0.0136(3) 0.0153(2) 0.00042(14) 0.00667(17) -0.00001(15) T1A 0.0160(2) 0.0151(3) 0.0137(2) -0.00138(15) 0.00729(17) -0.00226(16) T2A 0.0155(2) 0.0136(3) 0.0153(2) 0.00042(14) 0.00667(17) -0.00001(15) OA1 0.0283(9) 0.0228(10) 0.0246(8) 0 0.0127(7) 0 OA2 0.0259(9) 0.0164(9) 0.0265(9) 0 0.0052(7) 0 OB 0.0265(7) 0.0353(8) 0.0304(7) 0.0025(6) 0.0174(5) -0.0020(6) OC 0.0205(6) 0.0217(7) 0.0247(6) -0.0028(5) 0.0085(5) -0.0024(5) OD 0.0249(7) 0.0243(7) 0.0170(6) 0.0011(4) 0.0046(5) 0.0011(5) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K OA2 2.735(2) . ? K OA1 2.9020(14) 5 ? K OA1 2.9020(14) . ? K OD 2.9536(15) . ? K OD 2.9536(15) 2 ? K OB 3.0437(16) 5_655 ? K OB 3.0437(16) 6_655 ? K OC 3.1165(14) 4 ? K OC 3.1165(14) 3_545 ? T1 OB 1.6534(15) 1_455 ? T1 OA1 1.6583(8) . ? T1 OC 1.6651(14) . ? T1 OD 1.6680(14) . ? T2 OB 1.6159(14) . ? T2 OD 1.6207(13) 6_656 ? T2 OC 1.6259(14) 4 ? T2 OA2 1.6310(8) . ? OA1 T1 1.6583(8) 6 ? OA1 K 2.9020(14) 5 ? OA2 T2 1.6310(8) 2 ? OA2 K 3.393(2) 5_655 ? OB T1 1.6534(15) 1_655 ? OB K 3.0437(16) 5_655 ? OC T2 1.6259(14) 4_455 ? OC K 3.1165(14) 3_455 ? OD T2 1.6207(13) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 K OA1 139.05(3) . 5 ? OA2 K OA1 139.05(3) . . ? OA1 K OA1 81.63(6) 5 . ? OA2 K OD 110.35(5) . . ? OA1 K OD 97.79(4) 5 . ? OA1 K OD 54.00(3) . . ? OA2 K OD 110.35(5) . 2 ? OA1 K OD 54.00(3) 5 2 ? OA1 K OD 97.79(4) . 2 ? OD K OD 67.18(6) . 2 ? OA2 K OB 102.11(5) . 5_655 ? OA1 K OB 52.92(3) 5 5_655 ? OA1 K OB 102.33(4) . 5_655 ? OD K OB 147.36(4) . 5_655 ? OD K OB 98.68(4) 2 5_655 ? OA2 K OB 102.11(5) . 6_655 ? OA1 K OB 102.33(4) 5 6_655 ? OA1 K OB 52.92(3) . 6_655 ? OD K OB 98.68(4) . 6_655 ? OD K OB 147.36(4) 2 6_655 ? OB K OB 77.31(6) 5_655 6_655 ? OA2 K OC 51.84(3) . 4 ? OA1 K OC 169.06(4) 5 4 ? OA1 K OC 87.43(4) . 4 ? OD K OC 75.58(4) . 4 ? OD K OC 128.32(4) 2 4 ? OB K OC 130.49(4) 5_655 4 ? OB K OC 70.62(4) 6_655 4 ? OA2 K OC 51.84(3) . 3_545 ? OA1 K OC 87.43(4) 5 3_545 ? OA1 K OC 169.06(4) . 3_545 ? OD K OC 128.32(4) . 3_545 ? OD K OC 75.58(4) 2 3_545 ? OB K OC 70.62(4) 5_655 3_545 ? OB K OC 130.49(4) 6_655 3_545 ? OC K OC 103.51(5) 4 3_545 ? OB T1 OA1 106.42(6) 1_455 . ? OB T1 OC 111.03(8) 1_455 . ? OA1 T1 OC 113.24(8) . . ? OB T1 OD 111.20(8) 1_455 . ? OA1 T1 OD 106.13(7) . . ? OC T1 OD 108.74(7) . . ? OB T2 OD 111.41(7) . 6_656 ? OB T2 OC 110.66(8) . 4 ? OD T2 OC 111.95(7) 6_656 4 ? OB T2 OA2 109.11(9) . . ? OD T2 OA2 108.64(8) 6_656 . ? OC T2 OA2 104.81(8) 4 . ? T1 OA1 T1 144.69(14) . 6 ? T1 OA1 K 101.87(4) . 5 ? T1 OA1 K 100.99(4) 6 5 ? T1 OA1 K 100.99(4) . . ? T1 OA1 K 101.87(4) 6 . ? K OA1 K 98.37(6) 5 . ? T2 OA2 T2 139.11(13) . 2 ? T2 OA2 K 108.92(7) . . ? T2 OA2 K 108.92(7) 2 . ? T2 OA2 K 92.12(7) . 5_655 ? T2 OA2 K 92.12(7) 2 5_655 ? K OA2 K 105.73(6) . 5_655 ? T2 OB T1 152.88(10) . 1_655 ? T2 OB K 105.98(7) . 5_655 ? T1 OB K 96.59(6) 1_655 5_655 ? T2 OC T1 130.90(9) 4_455 . ? T2 OC K 93.82(6) 4_455 3_455 ? T1 OC K 134.79(7) . 3_455 ? T2 OD T1 141.88(9) 6_656 . ? T2 OD K 119.36(7) 6_656 . ? T1 OD K 98.76(6) . . ? data_h003pd01_600k_abs _audit_creation_date 2012-10-08T13:25:12-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_mineral orthoclase _chemical_formula_sum 'K0.92 Na0.08 Al1 Si3 O8' _chemical_formula_weight 277.06 _chemical_melting_point ? _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.6159(11) _cell_length_b 12.9806(17) _cell_length_c 7.1991(10) _cell_angle_alpha 90 _cell_angle_beta 115.956(10) _cell_angle_gamma 90 _cell_volume 723.93(17) _cell_formula_units_Z 4 _cell_measurement_temperature 600(5) _cell_measurement_reflns_used 3931 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 29.45 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 2.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549.6 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 3 -14 0.102 1 -2 13 0.083 1 15 0 0.166 -1 -12 0 0.192 -5 11 2 0.157 10 -1 -4 0.108 3 -5 -1 0.164 6 9 -2 0.158 10 -1 -10 0.125 5 9 -11 0.133 2 7 -8 0.122 1 0 -5 0.106 -9 -8 -9 0.113 -5 9 -6 0.132 -3 19 -5 0.156 -3 -3 -1 0.118 -2 4 -1 0.143 -4 17 -2 0.155 -11 -13 1 0.122 -4 9 0 0.14 0 -7 4 0.16 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.323 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7109 _exptl_absorpt_correction_T_max 0.8147 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_ambient_temperature 600(5) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_unetI/netI 0.0428 _diffrn_reflns_number 3461 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 29.12 _diffrn_reflns_theta_full 29.12 _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.987 _reflns_number_total 1006 _reflns_number_gt 950 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution none _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics none _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary none _atom_sites_solution_secondary none _atom_sites_solution_hydrogens none #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.6319P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.080(6) _refine_ls_number_reflns 1006 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0348 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0944 _refine_ls_wR_factor_gt 0.0924 _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_restrained_S_all 1.155 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.476 _refine_diff_density_min -0.531 _refine_diff_density_rms 0.093 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K K 0.28773(11) 0 0.13994(14) 0.0498(3) Uani 0.92 2 d SP . . Na Na 0.28773(11) 0 0.13994(14) 0.0498(3) Uani 0.08 2 d SP . . T1 Si 0.00962(7) 0.18576(4) 0.22416(7) 0.0198(2) Uani 0.62 1 d P . . T2 Si 0.71201(6) 0.11802(4) 0.34502(7) 0.0197(2) Uani 0.88 1 d P . . T1A Al 0.00962(7) 0.18576(4) 0.22416(7) 0.0198(2) Uani 0.38 1 d P . . T2A Al 0.71201(6) 0.11802(4) 0.34502(7) 0.0197(2) Uani 0.12 1 d P . . OA1 O 0 0.14725(19) 0 0.0343(5) Uani 1 2 d S . . OA2 O 0.6437(3) 0 0.2850(3) 0.0337(5) Uani 1 2 d S . . OB O 0.8279(2) 0.14860(16) 0.2283(3) 0.0404(4) Uani 1 1 d . . . OC O 0.0377(2) 0.31246(12) 0.2606(2) 0.0316(4) Uani 1 1 d . . . OD O 0.1790(2) 0.12586(13) 0.4067(2) 0.0343(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K 0.0359(5) 0.0581(6) 0.0522(5) 0 0.0165(4) 0 Na 0.0359(5) 0.0581(6) 0.0522(5) 0 0.0165(4) 0 T1 0.0219(3) 0.0204(3) 0.0184(3) -0.00171(16) 0.0101(2) -0.00326(18) T2 0.0205(3) 0.0172(3) 0.0212(3) 0.00014(15) 0.0091(2) -0.00062(17) T1A 0.0219(3) 0.0204(3) 0.0184(3) -0.00171(16) 0.0101(2) -0.00326(18) T2A 0.0205(3) 0.0172(3) 0.0212(3) 0.00014(15) 0.0091(2) -0.00062(17) OA1 0.0413(12) 0.0341(12) 0.0301(9) 0 0.0181(9) 0 OA2 0.0345(11) 0.0197(10) 0.0375(11) 0 0.0070(9) 0 OB 0.0367(9) 0.0491(11) 0.0441(9) 0.0019(7) 0.0258(7) -0.0066(8) OC 0.0290(7) 0.0261(8) 0.0380(8) -0.0038(6) 0.0130(6) -0.0047(6) OD 0.0364(9) 0.0351(9) 0.0237(6) 0.0023(5) 0.0061(6) 0.0042(7) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K OA2 2.774(3) . ? K OA1 2.9373(17) 5 ? K OA1 2.9373(17) . ? K OD 2.9684(19) . ? K OD 2.9684(19) 2 ? K OB 3.071(2) 5_655 ? K OB 3.071(2) 6_655 ? K OC 3.1113(17) 4 ? K OC 3.1113(17) 3_545 ? T1 OB 1.6508(18) 1_455 ? T1 OA1 1.6564(9) . ? T1 OC 1.6662(16) . ? T1 OD 1.6680(16) . ? T2 OB 1.6111(17) . ? T2 OD 1.6178(15) 6_656 ? T2 OC 1.6252(16) 4 ? T2 OA2 1.6301(9) . ? OA1 T1 1.6564(9) 6 ? OA1 K 2.9373(17) 5 ? OA2 T2 1.6301(9) 2 ? OA2 K 3.360(3) 5_655 ? OB T1 1.6508(18) 1_655 ? OB K 3.071(2) 5_655 ? OC T2 1.6252(16) 4_455 ? OC K 3.1113(17) 3_455 ? OD T2 1.6177(15) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 K OA1 139.23(4) . 5 ? OA2 K OA1 139.23(4) . . ? OA1 K OA1 81.19(8) 5 . ? OA2 K OD 111.50(6) . . ? OA1 K OD 97.01(5) 5 . ? OA1 K OD 53.54(3) . . ? OA2 K OD 111.50(6) . 2 ? OA1 K OD 53.54(3) 5 2 ? OA1 K OD 97.01(5) . 2 ? OD K OD 66.79(7) . 2 ? OA2 K OB 102.27(6) . 5_655 ? OA1 K OB 52.33(4) 5 5_655 ? OA1 K OB 101.91(5) . 5_655 ? OD K OB 146.02(6) . 5_655 ? OD K OB 97.92(5) 2 5_655 ? OA2 K OB 102.27(6) . 6_655 ? OA1 K OB 101.91(5) 5 6_655 ? OA1 K OB 52.33(4) . 6_655 ? OD K OB 97.92(5) . 6_655 ? OD K OB 146.02(6) 2 6_655 ? OB K OB 77.82(7) 5_655 6_655 ? OA2 K OC 51.59(3) . 4 ? OA1 K OC 169.11(5) 5 4 ? OA1 K OC 87.92(5) . 4 ? OD K OC 76.39(5) . 4 ? OD K OC 128.75(5) 2 4 ? OB K OC 130.98(5) 5_655 4 ? OB K OC 70.91(5) 6_655 4 ? OA2 K OC 51.59(3) . 3_545 ? OA1 K OC 87.92(5) 5 3_545 ? OA1 K OC 169.11(5) . 3_545 ? OD K OC 128.75(5) . 3_545 ? OD K OC 76.39(5) 2 3_545 ? OB K OC 70.91(5) 5_655 3_545 ? OB K OC 130.98(5) 6_655 3_545 ? OC K OC 102.97(6) 4 3_545 ? OB T1 OA1 106.62(8) 1_455 . ? OB T1 OC 111.03(9) 1_455 . ? OA1 T1 OC 113.15(10) . . ? OB T1 OD 111.03(9) 1_455 . ? OA1 T1 OD 106.29(8) . . ? OC T1 OD 108.64(9) . . ? OB T2 OD 111.58(9) . 6_656 ? OB T2 OC 110.52(10) . 4 ? OD T2 OC 111.91(9) 6_656 4 ? OB T2 OA2 109.12(12) . . ? OD T2 OA2 108.65(10) 6_656 . ? OC T2 OA2 104.79(10) 4 . ? T1 OA1 T1 144.87(17) . 6 ? T1 OA1 K 101.85(5) . 5 ? T1 OA1 K 100.80(5) 6 5 ? T1 OA1 K 100.80(5) . . ? T1 OA1 K 101.85(5) 6 . ? K OA1 K 98.81(8) 5 . ? T2 OA2 T2 140.02(15) . 2 ? T2 OA2 K 108.13(9) . . ? T2 OA2 K 108.13(9) 2 . ? T2 OA2 K 93.12(9) . 5_655 ? T2 OA2 K 93.12(9) 2 5_655 ? K OA2 K 105.27(7) . 5_655 ? T2 OB T1 152.97(12) . 1_655 ? T2 OB K 104.74(9) . 5_655 ? T1 OB K 96.88(8) 1_655 5_655 ? T2 OC T1 130.81(11) 4_455 . ? T2 OC K 94.79(7) 4_455 3_455 ? T1 OC K 133.90(8) . 3_455 ? T2 OD T1 141.68(12) 6_656 . ? T2 OD K 119.02(8) 6_656 . ? T1 OD K 99.31(7) . . ? #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_h003pd01_900k_abs _audit_creation_date 2012-10-08T13:41:48-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_moiety 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_sum 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_weight 277.06 _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.6609(11) _cell_length_b 12.9770(17) _cell_length_c 7.2003(10) _cell_angle_alpha 90 _cell_angle_beta 115.876(10) _cell_angle_gamma 90 _cell_volume 728.12(17) _cell_formula_units_Z 4 _cell_measurement_temperature 900(5) _cell_measurement_reflns_used 3729 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 29.53 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 2.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549.6 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 3 -14 0.102 1 -2 13 0.083 1 15 0 0.166 -1 -12 0 0.192 -5 11 2 0.157 10 -1 -4 0.108 3 -5 -1 0.164 6 9 -2 0.158 10 -1 -10 0.125 5 9 -11 0.133 2 7 -8 0.122 1 0 -5 0.106 -9 -8 -9 0.113 -5 9 -6 0.132 -3 19 -5 0.156 -3 -3 -1 0.118 -2 4 -1 0.143 -4 17 -2 0.155 -11 -13 1 0.122 -4 9 0 0.14 0 -7 4 0.16 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.315 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7130 _exptl_absorpt_correction_T_max 0.8161 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_ambient_temperature 900(5) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_av_unetI/netI 0.0325 _diffrn_reflns_number 3493 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 29.08 _diffrn_reflns_theta_full 29.08 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _reflns_number_total 1014 _reflns_number_gt 945 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution none _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics none _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary none _atom_sites_solution_secondary none _atom_sites_solution_hydrogens none #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.7989P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.069(6) _refine_ls_number_reflns 1014 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0323 _refine_ls_wR_factor_ref 0.0956 _refine_ls_wR_factor_gt 0.0928 _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_restrained_S_all 1.124 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.448 _refine_diff_density_min -0.505 _refine_diff_density_rms 0.08 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K K 0.29047(15) 0 0.14187(19) 0.0687(3) Uani 0.92 2 d SP . . Na Na 0.29047(15) 0 0.14187(19) 0.0687(3) Uani 0.08 2 d SP . . T1 Si 0.01024(7) 0.18679(4) 0.22437(8) 0.0254(2) Uani 0.62 1 d P . . T2 Si 0.71500(7) 0.11839(4) 0.34564(8) 0.0250(2) Uani 0.88 1 d P . . T1A Al 0.01024(7) 0.18679(4) 0.22437(8) 0.0254(2) Uani 0.38 1 d P . . T2A Al 0.71500(7) 0.11839(4) 0.34564(8) 0.0250(2) Uani 0.12 1 d P . . OA1 O 0 0.1484(2) 0 0.0440(6) Uani 1 2 d S . . OA2 O 0.6487(3) 0 0.2850(4) 0.0425(6) Uani 1 2 d S . . OB O 0.8291(3) 0.15091(18) 0.2288(3) 0.0528(5) Uani 1 1 d . . . OC O 0.0403(2) 0.31333(13) 0.2616(3) 0.0406(4) Uani 1 1 d . . . OD O 0.1775(2) 0.12599(15) 0.4067(3) 0.0450(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K 0.0511(6) 0.0792(8) 0.0726(7) 0 0.0239(5) 0 Na 0.0511(6) 0.0792(8) 0.0726(7) 0 0.0239(5) 0 T1 0.0277(3) 0.0265(3) 0.0232(3) -0.00204(18) 0.0123(2) -0.0046(2) T2 0.0257(3) 0.0217(3) 0.0271(3) 0.00003(17) 0.0110(2) -0.00113(18) T1A 0.0277(3) 0.0265(3) 0.0232(3) -0.00204(18) 0.0123(2) -0.0046(2) T2A 0.0257(3) 0.0217(3) 0.0271(3) 0.00003(17) 0.0110(2) -0.00113(18) OA1 0.0542(15) 0.0447(14) 0.0363(11) 0 0.0225(10) 0 OA2 0.0439(13) 0.0228(11) 0.0487(13) 0 0.0091(11) 0 OB 0.0469(10) 0.0655(13) 0.0572(11) 0.0023(10) 0.0331(9) -0.0103(10) OC 0.0366(8) 0.0327(9) 0.0502(9) -0.0050(7) 0.0169(7) -0.0063(7) OD 0.0486(10) 0.0457(10) 0.0298(8) 0.0031(7) 0.0069(7) 0.0063(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K OA2 2.810(3) . ? K OA1 2.973(2) 5 ? K OA1 2.973(2) . ? K OD 2.983(2) . ? K OD 2.983(2) 2 ? K OB 3.101(2) 5_655 ? K OB 3.101(2) 6_655 ? K OC 3.109(2) 4 ? K OC 3.109(2) 3_545 ? T1 OB 1.650(2) 1_455 ? T1 OA1 1.6554(10) . ? T1 OC 1.6660(18) . ? T1 OD 1.6687(18) . ? T2 OB 1.6088(19) . ? T2 OD 1.6146(17) 6_656 ? T2 OC 1.6254(18) 4 ? T2 OA2 1.6317(10) . ? OA1 T1 1.6554(10) 6 ? OA1 K 2.973(2) 5 ? OA2 T2 1.6317(10) 2 ? OA2 K 3.338(3) 5_655 ? OB T1 1.650(2) 1_655 ? OB K 3.101(2) 5_655 ? OC T2 1.6254(18) 4_455 ? OC K 3.109(2) 3_455 ? OD T2 1.6146(17) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 K OA1 139.39(4) . 5 ? OA2 K OA1 139.39(4) . . ? OA1 K OA1 80.76(9) 5 . ? OA2 K OD 112.54(7) . . ? OA1 K OD 96.33(6) 5 . ? OA1 K OD 53.13(4) . . ? OA2 K OD 112.54(7) . 2 ? OA1 K OD 53.13(4) 5 2 ? OA1 K OD 96.33(6) . 2 ? OD K OD 66.48(8) . 2 ? OA2 K OB 102.48(7) . 5_655 ? OA1 K OB 51.72(4) 5 5_655 ? OA1 K OB 101.47(6) . 5_655 ? OD K OB 144.77(7) . 5_655 ? OD K OB 97.16(5) 2 5_655 ? OA2 K OB 102.48(7) . 6_655 ? OA1 K OB 101.47(6) 5 6_655 ? OA1 K OB 51.72(4) . 6_655 ? OD K OB 97.16(5) . 6_655 ? OD K OB 144.77(7) 2 6_655 ? OB K OB 78.32(9) 5_655 6_655 ? OA2 K OC 51.31(4) . 4 ? OA1 K OC 169.19(6) 5 4 ? OA1 K OC 88.43(5) . 4 ? OD K OC 77.19(6) . 4 ? OD K OC 129.24(6) 2 4 ? OB K OC 131.40(6) 5_655 4 ? OB K OC 71.17(6) 6_655 4 ? OA2 K OC 51.31(4) . 3_545 ? OA1 K OC 88.43(5) 5 3_545 ? OA1 K OC 169.19(6) . 3_545 ? OD K OC 129.24(6) . 3_545 ? OD K OC 77.19(6) 2 3_545 ? OB K OC 71.17(6) 5_655 3_545 ? OB K OC 131.40(6) 6_655 3_545 ? OC K OC 102.38(7) 4 3_545 ? OB T1 OA1 106.71(9) 1_455 . ? OB T1 OC 110.98(11) 1_455 . ? OA1 T1 OC 113.05(11) . . ? OB T1 OD 110.95(11) 1_455 . ? OA1 T1 OD 106.51(9) . . ? OC T1 OD 108.57(10) . . ? OB T2 OD 111.82(11) . 6_656 ? OB T2 OC 110.30(11) . 4 ? OD T2 OC 111.86(10) 6_656 4 ? OB T2 OA2 109.38(14) . . ? OD T2 OA2 108.61(11) 6_656 . ? OC T2 OA2 104.58(11) 4 . ? T1 OA1 T1 145.01(19) . 6 ? T1 OA1 K 101.94(6) . 5 ? T1 OA1 K 100.52(6) 6 5 ? T1 OA1 K 100.52(6) . . ? T1 OA1 K 101.94(6) 6 . ? K OA1 K 99.24(9) 5 . ? T2 OA2 T2 140.65(17) . 2 ? T2 OA2 K 107.55(10) . . ? T2 OA2 K 107.55(10) 2 . ? T2 OA2 K 93.88(11) . 5_655 ? T2 OA2 K 93.88(11) 2 5_655 ? K OA2 K 104.78(8) . 5_655 ? T2 OB T1 152.89(15) . 1_655 ? T2 OB K 103.53(10) . 5_655 ? T1 OB K 97.17(9) 1_655 5_655 ? T2 OC T1 130.68(12) 4_455 . ? T2 OC K 95.78(8) 4_455 3_455 ? T1 OC K 133.05(9) . 3_455 ? T2 OD T1 141.45(13) 6_656 . ? T2 OD K 118.72(10) 6_656 . ? T1 OD K 99.81(8) . . ? data_h003pd01_htmax_abs _audit_creation_date 2012-10-08T14:55:46-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FI #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_moiety 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_sum 'Al1 K0.92 Na0.08 O8 Si3' _chemical_formula_weight 277.06 _chemical_compound_source ; Mineralogical Museum of University of Hamburg Natural location unknown ; #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.6849(6) _cell_length_b 12.9747(10) _cell_length_c 7.2030(5) _cell_angle_alpha 90 _cell_angle_beta 115.819(5) _cell_angle_gamma 90 _cell_volume 730.64(9) _cell_formula_units_Z 4 _cell_measurement_temperature 1075(5) _cell_measurement_reflns_used 3658 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 29.55 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 2.519 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 549.6 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 3 -14 0.102 1 -2 13 0.083 1 15 0 0.166 -1 -12 0 0.192 -5 11 2 0.157 10 -1 -4 0.108 3 -5 -1 0.164 6 9 -2 0.158 10 -1 -10 0.125 5 9 -11 0.133 2 7 -8 0.122 1 0 -5 0.106 -9 -8 -9 0.113 -5 9 -6 0.132 -3 19 -5 0.156 -3 -3 -1 0.118 -2 4 -1 0.143 -4 17 -2 0.155 -11 -13 1 0.122 -4 9 0 0.14 0 -7 4 0.16 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.311 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.713 _exptl_absorpt_correction_T_max 0.816 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_ambient_temperature 1075(5) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_reflns_av_R_equivalents 0.0529 _diffrn_reflns_av_unetI/netI 0.0368 _diffrn_reflns_number 3517 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 29.12 _diffrn_reflns_theta_full 29.12 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_total 1021 _reflns_number_gt 940 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution NONE _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics NONE _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary none _atom_sites_solution_secondary none _atom_sites_solution_hydrogens none #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.7312P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.077(6) _refine_ls_number_reflns 1021 _refine_ls_number_parameters 64 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.1027 _refine_ls_wR_factor_gt 0.0999 _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_restrained_S_all 1.121 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.502 _refine_diff_density_min -0.498 _refine_diff_density_rms 0.087 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K K 0.29190(17) 0 0.1432(2) 0.0802(4) Uani 0.92 2 d SP . . Na Na 0.29190(17) 0 0.1432(2) 0.0802(4) Uani 0.08 2 d SP . . T1 Si 0.01058(7) 0.18734(5) 0.22450(8) 0.0286(2) Uani 0.62 1 d P . . T2 Si 0.71666(7) 0.11855(4) 0.34601(8) 0.0280(2) Uani 0.88 1 d P . . T1A Al 0.01058(7) 0.18734(5) 0.22450(8) 0.0286(2) Uani 0.38 1 d P . . T2A Al 0.71666(7) 0.11855(4) 0.34601(8) 0.0280(2) Uani 0.12 1 d P . . OA1 O 0 0.1490(2) 0 0.0494(6) Uani 1 2 d S . . OA2 O 0.6519(4) 0 0.2852(4) 0.0477(6) Uani 1 2 d S . . OB O 0.8300(3) 0.1523(2) 0.2294(4) 0.0591(6) Uani 1 1 d . . . OC O 0.0418(3) 0.31360(14) 0.2623(3) 0.0459(5) Uani 1 1 d . . . OD O 0.1764(3) 0.12595(16) 0.4066(3) 0.0509(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 K 0.0602(7) 0.0923(10) 0.0852(9) 0 0.0290(6) 0 Na 0.0602(7) 0.0923(10) 0.0852(9) 0 0.0290(6) 0 T1 0.0314(3) 0.0298(4) 0.0260(3) -0.00197(19) 0.0138(2) -0.0051(2) T2 0.0288(3) 0.0242(3) 0.0303(3) 0.00009(18) 0.0124(2) -0.0010(2) T1A 0.0314(3) 0.0298(4) 0.0260(3) -0.00197(19) 0.0138(2) -0.0051(2) T2A 0.0288(3) 0.0242(3) 0.0303(3) 0.00009(18) 0.0124(2) -0.0010(2) OA1 0.0615(17) 0.0503(16) 0.0404(12) 0 0.0261(12) 0 OA2 0.0494(15) 0.0249(11) 0.0555(15) 0 0.0106(12) 0 OB 0.0527(11) 0.0728(15) 0.0643(12) 0.0024(11) 0.0372(10) -0.0122(11) OC 0.0412(9) 0.0355(10) 0.0582(11) -0.0053(8) 0.0190(8) -0.0066(7) OD 0.0551(11) 0.0521(12) 0.0327(8) 0.0036(7) 0.0073(8) 0.0077(9) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K OA2 2.834(3) . ? K OD 2.989(3) . ? K OD 2.989(3) 2 ? K OA1 2.992(2) 5 ? K OA1 2.992(2) . ? K OC 3.110(2) 4 ? K OC 3.110(2) 3_545 ? K OB 3.123(3) 5_655 ? K OB 3.123(3) 6_655 ? T1 OB 1.648(2) 1_455 ? T1 OA1 1.6557(11) . ? T1 OC 1.6634(19) . ? T1 OD 1.6682(19) . ? T2 OB 1.608(2) . ? T2 OD 1.6141(18) 6_656 ? T2 OC 1.627(2) 4 ? T2 OA2 1.6309(11) . ? OA1 T1 1.6557(11) 6 ? OA1 K 2.992(2) 5 ? OA2 T2 1.6309(11) 2 ? OA2 K 3.328(4) 5_655 ? OB T1 1.648(2) 1_655 ? OB K 3.123(3) 5_655 ? OC T2 1.627(2) 4_455 ? OC K 3.110(2) 3_455 ? OD T2 1.6141(18) 6_656 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag OA2 K OD 113.16(8) . . ? OA2 K OD 113.16(8) . 2 ? OD K OD 66.28(9) . 2 ? OA2 K OA1 139.49(5) . 5 ? OD K OA1 95.96(7) . 5 ? OD K OA1 52.93(4) 2 5 ? OA2 K OA1 139.49(5) . . ? OD K OA1 52.93(4) . . ? OD K OA1 95.96(7) 2 . ? OA1 K OA1 80.51(9) 5 . ? OA2 K OC 51.18(4) . 4 ? OD K OC 77.68(6) . 4 ? OD K OC 129.55(7) 2 4 ? OA1 K OC 169.20(7) 5 4 ? OA1 K OC 88.70(6) . 4 ? OA2 K OC 51.18(4) . 3_545 ? OD K OC 129.55(7) . 3_545 ? OD K OC 77.68(6) 2 3_545 ? OA1 K OC 88.70(6) 5 3_545 ? OA1 K OC 169.20(7) . 3_545 ? OC K OC 102.09(8) 4 3_545 ? OA2 K OB 102.60(7) . 5_655 ? OD K OB 144.04(8) . 5_655 ? OD K OB 96.77(6) 2 5_655 ? OA1 K OB 51.37(4) 5 5_655 ? OA1 K OB 101.14(7) . 5_655 ? OC K OB 131.58(7) 4 5_655 ? OC K OB 71.33(6) 3_545 5_655 ? OA2 K OB 102.60(7) . 6_655 ? OD K OB 96.77(6) . 6_655 ? OD K OB 144.04(8) 2 6_655 ? OA1 K OB 101.14(7) 5 6_655 ? OA1 K OB 51.37(4) . 6_655 ? OC K OB 71.33(6) 4 6_655 ? OC K OB 131.58(7) 3_545 6_655 ? OB K OB 78.48(10) 5_655 6_655 ? OB T1 OA1 106.83(9) 1_455 . ? OB T1 OC 110.92(12) 1_455 . ? OA1 T1 OC 113.06(12) . . ? OB T1 OD 110.77(13) 1_455 . ? OA1 T1 OD 106.63(10) . . ? OC T1 OD 108.56(11) . . ? OB T2 OD 111.79(12) . 6_656 ? OB T2 OC 110.15(12) . 4 ? OD T2 OC 111.87(11) 6_656 4 ? OB T2 OA2 109.54(15) . . ? OD T2 OA2 108.53(12) 6_656 . ? OC T2 OA2 104.68(12) 4 . ? T1 OA1 T1 145.0(2) 6 . ? T1 OA1 K 100.32(6) 6 5 ? T1 OA1 K 102.07(6) . 5 ? T1 OA1 K 102.07(6) 6 . ? T1 OA1 K 100.32(6) . . ? K OA1 K 99.49(9) 5 . ? T2 OA2 T2 141.18(18) . 2 ? T2 OA2 K 107.12(11) . . ? T2 OA2 K 107.12(11) 2 . ? T2 OA2 K 94.36(12) . 5_655 ? T2 OA2 K 94.36(12) 2 5_655 ? K OA2 K 104.45(9) . 5_655 ? T2 OB T1 153.02(17) . 1_655 ? T2 OB K 102.78(11) . 5_655 ? T1 OB K 97.23(10) 1_655 5_655 ? T2 OC T1 130.73(14) 4_455 . ? T2 OC K 96.21(8) 4_455 3_455 ? T1 OC K 132.56(10) . 3_455 ? T2 OD T1 141.36(14) 6_656 . ? T2 OD K 118.50(11) 6_656 . ? T1 OD K 100.10(9) . . ? data_Kimata2 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Kimata M' 'Shimizu M' 'Saito S' _journal_name_full 'European Journal of Mineralogy' _journal_volume 8 _journal_year 1996 _journal_page_first 15 _journal_page_last 24 _publ_section_title ; High-temperature crystal structure of sanidine Part II. The crystal structure of sanidine at 935 C Sample: T = 935 C, feldspar ; _database_code_amcsd 0006611 _chemical_formula_sum 'K.789 Na.16 Ba.014 Fe.003 (Al Si3) O8' _cell_length_a 8.677 _cell_length_b 13.016 _cell_length_c 7.184 _cell_angle_alpha 90 _cell_angle_beta 115.73 _cell_angle_gamma 90 _cell_volume 730.913 _cell_measurement_temperature 1213 _diffrn_ambient_temperature 1213 _exptl_crystal_density_diffrn 2.507 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.29050 0.00000 0.14080 0.78900 0.10688 Na 0.29050 0.00000 0.14080 0.16000 0.10688 Ba 0.29050 0.00000 0.14080 0.01400 0.10688 Fe 0.29050 0.00000 0.14080 0.00300 0.10688 AlT1 0.01040 0.18540 0.22440 0.28000 0.03221 SiT1 0.01040 0.18540 0.22440 0.72000 0.03221 AlT2 0.71250 0.11830 0.34630 0.22000 0.03090 SiT2 0.71250 0.11830 0.34630 0.78000 0.03090 OA1 0.00000 0.14780 0.00000 1.00000 0.05614 OA2 0.63980 0.00000 0.28550 1.00000 0.05227 OB 0.83070 0.14830 0.22940 1.00000 0.06572 OC 0.03750 0.31000 0.26240 1.00000 0.05221 OD 0.17710 0.12570 0.40400 1.00000 0.06010 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 Na 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 Ba 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 Fe 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 AlT1 0.04036 0.03013 0.02546 -0.00639 0.01369 -0.00192 SiT1 0.04036 0.03013 0.02546 -0.00639 0.01369 -0.00192 AlT2 0.03622 0.02094 0.03251 -0.00124 0.01210 -0.00021 SiT2 0.03622 0.02094 0.03251 -0.00124 0.01210 -0.00021 OA1 0.08447 0.04952 0.03666 0.00000 0.02840 0.00000 OA2 0.05674 0.02506 0.06476 0.00000 0.01681 0.00000 OB 0.06206 0.07278 0.07197 -0.00984 0.03811 0.00243 OC 0.05228 0.03210 0.06257 -0.00783 0.01589 -0.00243 OD 0.06324 0.05965 0.03985 0.01103 0.00600 0.00687 data_Or100_800C _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ohashi Y' 'Finger LW' _journal_name_full 'Carnegie Institution of Washington Yearbook' _journal_volume 74 _journal_year 1975 _journal_page_first 569 _journal_page_last 572 _publ_section_title ; An effect of temperature on the feldspar structure: crystal structure of sanidine at 800C ; _chemical_formula_sum 'K 0.86 Na 0.14 (Al Si3) O8' _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 1073 _cell_length_a 8.6820 _cell_length_b 13.0130 _cell_length_c 7.1840 _cell_angle_alpha 90.000 _cell_angle_beta 115.710 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_measurement_temperature 1073(2) _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K K 0.29240 0.00000 0.14260 T1 Si 0.01080 0.18670 0.22450 T2 Si 0.71560 0.11850 0.34620 Oa1 O 0.00000 0.14890 0.00000 Oa2 O 0.65030 0.00000 0.28950 Ob O 0.83260 0.15030 0.23140 Oc O 0.04270 0.31140 0.26150 Od O 0.17550 0.12610 0.40560 data_Rbfeldspar _chemical_name_mineral 'Rubicline' loop_ _publ_author_name 'Kyono A' 'Kimata M' _journal_name_full 'Mineralogical Magazine' _journal_volume 65 _journal_year 2001 _journal_page_first 523 _journal_page_last 531 _publ_section_title ; Refinement of the crystal structure of a synthetic non-stoichiometric Rb-feldspar Locality: synthetic ; _diffrn_ambient_temperature 293(2) _diffrn_ambient_pressure 100 _chemical_formula_sum 'Rb.811 Al1.062 Si3 O8' _cell_length_a 8.839 _cell_length_b 13.035 _cell_length_c 7.175 _cell_angle_alpha 90 _cell_angle_beta 116.11 _cell_angle_gamma 90 _cell_volume 742.316 _exptl_crystal_density_diffrn 2.776 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Rb 0.29600 0.00000 0.14600 0.81100 0.04540 Al 0.29600 0.00000 0.14600 0.06200 0.04540 SiT1 0.01060 0.19130 0.22230 0.75500 0.04740 AlT1 0.01060 0.19130 0.22230 0.24500 0.04740 SiT2 0.72350 0.11940 0.34460 0.74500 0.04920 AlT2 0.72350 0.11940 0.34460 0.25500 0.04940 OA1 0.00000 0.15570 0.00000 1.00000 0.06300 OA2 0.66620 0.00000 0.28340 1.00000 0.04900 OB 0.83110 0.15970 0.22450 1.00000 0.06450 OC 0.04440 0.31300 0.25850 1.00000 0.06460 OD 0.16920 0.12920 0.40260 1.00000 0.05600 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rb 0.03560 0.06410 0.03960 0.00000 0.01930 0.00000 Al 0.03560 0.06410 0.03960 0.00000 0.01930 0.00000 SiT1 0.04510 0.05440 0.04780 -0.00260 0.02500 -0.00080 AlT2 0.04510 0.05440 0.04780 -0.00260 0.02500 -0.00080 SiT2 0.04800 0.05650 0.05050 -0.00160 0.02850 0.00300 AlT2 0.04800 0.05650 0.05050 -0.00160 0.02850 0.00300 OA1 0.05000 0.07450 0.06520 0.00000 0.02620 0.00000 OA2 0.06110 0.05850 0.03880 0.00000 0.03240 0.00000 OB 0.04550 0.09070 0.05950 0.00020 0.02520 -0.00360 OC 0.08270 0.07720 0.04130 0.01070 0.03410 -0.00040 OD 0.06170 0.05380 0.06710 0.00120 0.04160 0.00020 data_thallium loop_ _publ_author_name 'Kyono A' 'Kimata M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 13 _journal_year 2001 _journal_page_first 849 _journal_page_last 856 _publ_section_title ; The crystal structure of synthetic TlAlSi3O8: Influence of the inert-pair effect of thallium on the feldspar structure ; _database_code_amcsd 0006900 _chemical_formula_sum 'Tl (Al Si3) O8' _cell_length_a 8.882 _cell_length_b 13.048 _cell_length_c 7.202 _cell_angle_alpha 90 _cell_angle_beta 116.88 _cell_angle_gamma 90 _cell_volume 744.476 _exptl_crystal_density_diffrn 3.958 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Tl 0.29680 0.00000 0.15680 1.00000 0.07630 AlT1 0.00810 0.19280 0.22220 0.26100 0.04590 SiT1 0.00810 0.19280 0.22220 0.73900 0.04590 AlT2 0.72230 0.12270 0.33950 0.23900 0.04480 SiT2 0.72230 0.12270 0.33950 0.76100 0.04480 OA1 0.00000 0.14940 0.00000 1.00000 0.05050 OA2 0.67670 0.00000 0.28170 1.00000 0.06700 OB 0.82790 0.16060 0.22120 1.00000 0.05780 OC 0.04100 0.31630 0.26030 1.00000 0.05110 OD 0.17300 0.12840 0.40760 1.00000 0.05540 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tl 0.06200 0.11630 0.04830 0.00000 0.02300 0.00000 AlT1 0.04090 0.07160 0.02740 0.00170 0.01740 0.00150 SiT1 0.04090 0.07160 0.02740 0.00170 0.01740 0.00150 AlT2 0.04120 0.06370 0.03490 0.00200 0.02210 0.00190 SiT2 0.04120 0.06370 0.03490 0.00200 0.02210 0.00190 OA1 0.08790 0.05480 0.01670 0.00000 0.03060 0.00000 OA2 0.05990 0.03590 0.09910 0.00000 0.03060 0.00000 OB 0.05590 0.07430 0.03690 0.00310 0.01550 -0.00350 OC 0.04950 0.06480 0.03100 -0.00320 0.01110 -0.01430 OD 0.08870 0.05460 0.01950 -0.00260 0.02150 -0.00680 data_OTT_SV0 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ott, G.' ; Diplomarbeit, Institut fuer Kristallographie der Universitaet Karlsruhe ; _journal_year 1982 _publ_section_title ; Roentgenographisches Strukturverfeinerungen an Getemperten Eifelsanidinen zur Feststellung ihres Ordnungszustandes ; _chemical_compound_source ; Volkesfeld, Eifel, Germany No heat treatment ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K 0.82 Na 0.16 Ba 0.02 (Si3 Al) O8' _cell_length_a 8.540(2) _cell_length_b 13.023(1) _cell_length_c 7.186(2) _cell_angle_alpha 90 _cell_angle_beta 116.02(1) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28393(8) 0.00000 0.13689(10) T1 0.00938(5) 0.18432(3) 0.22379(6) T2 0.70751(5) 0.11774(3) 0.34424(6) Oa1 0.00000 0.14566(14) 0.00000 Oa2 0.63308(24) 0.00000 0.28503(29) Ob 0.82678(17) 0.14509(12) 0.22661(21) Oc 0.03334(16) 0.30984(10) 0.25737(18) Od 0.18132(16) 0.12622(10) 0.40435(18) data_OTT_SV850 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ott, G.' _journal_name_full ; Diplomarbeit, Institut fuer Kristallographie der Universitaet Karlsruhe ; _journal_year 1982 _publ_section_title ; Roentgenographisches Strukturverfeinerungen an Getemperten Eifelsanidinen zur Feststellung ihres Ordnungszustandes ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 850C for 500h ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K 0.82 Na 0.16 Ba 0.02 (Si3 Al) O8' _cell_length_a 8.545(2) _cell_length_b 13.026(2) _cell_length_c 7.178(2) _cell_angle_alpha 90 _cell_angle_beta 115.98(2) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28241(7) 0.00000 0.13675(9) T1 0.00944(5) 0.18441(3) 0.22370(5) T2 0.70771(5) 0.11779(3) 0.34421(5) Oa1 0.00000 0.14589(13) 0.00000 Oa2 0.63324(21) 0.00000 0.28504(26) Ob 0.82830(16) 0.14525(10) 0.22659(19) Oc 0.03314(14) 0.30965(8) 0.25697(17) Od 0.18099(15) 0.12644(9) 0.40376(16) data_OTT_SV1050 _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Ott, G.' ; Diplomarbeit, Institut fuer Kristallographie der Universitaet Karlsruhe ; _journal_year 1982 _publ_section_title ; Roentgenographisches Strukturverfeinerungen an Getemperten Eifelsanidinen zur Feststellung ihres Ordnungszustandes ; _chemical_compound_source ; Volkesfeld, Eifel, Germany Annealed at 1050C for 300h ; _diffrn_radiation_probe x-ray _chemical_formula_sum 'K 0.82 Na 0.16 Ba 0.02 (Si3 Al) O8' _cell_length_a 8.546(1) _cell_length_b 13.034(1) _cell_length_c 7.176(2) _cell_angle_alpha 90 _cell_angle_beta 115.98(1) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z M 0.28420(5) 0.00000 0.13665(7) T1 0.00947(4) 0.18449(2) 0.22364(4) T2 0.70780(10) 0.11782(2) 0.34420(4) Oa1 0.00000 0.14619(10) 0.00000 Oa2 0.63336(16) 0.00000 0.28506(20) Ob 0.82841(12) 0.14539(8) 0.22619(15) Oc 0.03305(11) 0.30952(6) 0.25684(13) Od 0.18080(11) 0.12661(7) 0.40334(12)