CIF - Crystallographic Information Framework

A well-established standard file structure for the archiving and distribution of crystallographic information, CIF is in regular use for reporting crystal structure determinations to Acta Crystallographica and other journals.

Sponsored by the International Union of Crystallography, the current standard dates from 1997. As of July 2011, a new version of the CIF standard is under consideration.



A tool to generate the geometrical setup for various electronic structure codes from a CIF file.

IUCr checkCIF

A tool used to check the integrity and cosistency of crystal structure encodings in CIF format.

Software for CIF

The International Union of Crystallography's list of programs and libraries available for use with CIF files.

Use Cases

American Mineralogist Crystal Structure Database

A CIF crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals.

Cambridge Structural Database

A repository of small molecule crystal structures, many with accompanying CIF files.

Crystallography Open Database

An open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, many of which are in CIF form.