CIF Programs

The CIF format is the de facto standard for communicating all sorts of crystallographic information. In particular it is used to archive crystal structure data, combined with experimental and refinement details.

Go to the IUCr website for details about the CIF format and definitions.

On this page are programs that help you use CIFs. They are DOS-style executables. That means they do not need to be 'installed'. They have no file browser! Copy them to the folder in which you want to work. Or put them in one folder, and create shortcuts to them from the folder in which you want to work. If you use a shortcut, open the 'Properties' box for the shortcut, click on the 'Shortcut' tab and clear any entry in the 'Start in' box. This allows the program to run in the folder where the shortcut is located!


This is a simple program to remove illegal characters from a CIF. Unfortunately, every virus-checking program thinks that it is a virus! Even when we recompile the program! We have no idea why! If you can help us solve this problem and make the program available to the community again, please contact us!

To ensure portability and readability CIF’s must be text files containing only the printable ASCII characters (these are defined as characters from the ASCII set with decimal integer values from 32 to 126, as well as horizontal and vertical tabs, line feed, form feed and carriage return characters). This includes the standard alphanumeric and punctuation characters on a US computer keyboard, but it excludes any accented letters or characters that may be available on International keyboards. See the IUCr CIF guide for details.

When it is not stopped by anti-virus software, the CIF_Fix program will read in your CIF, delete any illegal characters, and write a new CIF. It reports how many illegal characters it finds.

CifReader is a software tool designed specifically to handle cifs (Crystallographic Information Files) from parametric refinements, with many datablocks in a single cif describing the same structure but at a series of temperatures and pressures or compositions. In the picture is the calculation of all T1-O bond lengths in all published monoclinic alkali feldspars.

The object of the software is two-fold. First, to provide a tool to organize the data and analyse the results from parametric studies. Second to avoid the cutting and pasting that often accompanies the preparation of data tables for a publication describing the results of a parametric study.

The program will read all of the data blocks simultaneously, calculate bond lengths, angles and polyhedral parameters from all of the structures, and produce tables of crystallographic parameters arranged as a function of pressure or temperature. It will also analyse all loaded structures for missing symmetry, add that symmetry and create new cif files. It will also read some crystallographic structure data in other file formats.

The software is an active research tool undergoing continuous development and incorporation of new specialist features, and is thus prone to crashing and is also mostly un-documented. Typing ‘help’ at the prompt will generate a list of currently available commands.

For example, it also includes utilities to generate and analyse tetrahedral tilts in feldspars (only feldspars!). To calculate tilts from a feldspar, use the feld command. To tilt a model feldspar you can use tilt if you type in the tilts by hand, or tset to read tilts from a file and apply them. The structures in the movies on the feldspar page were built with this software. Contact us for more details!

Download the program. No installation required: it is a DOS-like command-line box. Current version is 4-December-2016.