programs that can read and/or write powder CIFs

GSAS

The GSAS package (http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/gsas/public/gsas/), as distributed, contains a program for the generation of CIFs, GSAS2CIF. The GSAS2CIF program can be used with single crystal fits or powder diffraction (Rietveld) fits, or a combination of both. When a refinement contains multiple data sets and/or multiple crystalline phases, a multiple block CIF is created to report the results.  Guidance on the use of the GSAS2CIF program can be found on the web (http://www.ncnr.nist.gov/xtal/software/expgui/gsas2cif.html). GSAS runs on Windows, Linux, MacOS (OSX) and Silicon Graphics computers.

The EXPGUI package (http://www.ncnr.nist.gov/xtal/software/expgui/expgui.html) is a graphical user interface (GUI) for GSAS. EXPGUI includes two GUI utilities of use for the generation of CIFs. The routine FillTemplate is used to enter descriptive information into the files used to generate a CIF and the routine CIFselect is used to choose interatomic distances for publication.  These routines are documented on the GSAS2CIF web page (http://www.ncnr.nist.gov/xtal/software/expgui/gsas2cif.html). EXPGUI runs on Windows, Linux, MacOS (OSX) and Silicon Graphics computers.

pdCIFplot

The pdCIFplot program (http://www.ncnr.nist.gov/xtal/software/cif/pdCIFplot.html) is used to display powder diffraction data and optionally Rietveld fits reported in CIF format. The program is distributed as part of the NCNR CIFTOOLS (http://www.ncnr.nist.gov/xtal/software/cif/ciftools.html) and runs on Windows, MacOS (OSX) and virtually all Unix and Linux platforms.

CSD/WinCSD

Crystal Structure Determination (CSD) can write CIFs for single-crystal or Rietveld refinements. See http://materials.binghamton.edu/zavalij/CSD.html.

Jana2000

Jana2000 can create CIFs for both single-crystal and Rietveld refinements. Multi-phase refinements can be carried out. See http://www-xray.fzu.cz/jana/Jana2000/jana.html.

ICSD

The ICSD provide crystal data in CIF format, see http://icsdweb.fiz-karlsruhe.de/.

DIFFRAC^plusTOPAS

DIFFRAC^plus TOPAS can output crystal data in CIF format: see http://www.bruker-axs.de.


If you have a program that reads or writes powder CIFs and would like us to list it on this page, please contact na@iucr.org.