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Construct a unit cell from CIF data

Project description

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A tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The code will generate the crystal structure for the primitive cell or the conventional cell.


code alloy support output files
ASE no
ATAT yes [compoundname].in
ABINIT no [compoundname].in
Siesta no [compoundname].fdf
CPMD no [compoundname].inp
CASTEP VCA [compoundname].cell
Crystal09 no [compoundname].d12
quantum espresso no [compoundname].in
FHI-aims no
RSPt no symt.inp
Fleur no inp_[compoundname]
hutsepot no [compoundname].sys
cellgen no cellgen.inp
exciting no input.xml
spacegroup no
ncol no [spacegroupname/compoundname].dat
for bstr.
emto yes [spacegroupname/compoundname].dat
for kstr, bmdl, shape, kgrn and kfcd
in separate directories.
spr-kkr yes [compoundname].sys
xyz no [compoundname].xyz


The repository includes:

  • This README file.
  • The file LICENSE with the GPLv3 license.
  • The python files cif2cell, and
  • Installation files, and MANIFEST.
  • A manual.
  • The directory cifs/ containing a set of example CIF files as well as the crystal structures of the full periodic table from COD, the Crystallography Open Database and also a few from ICSD (with permission).



The program requires Python 2.4 or higher and the PyCIFRW python package (which will be installed automatically if not present). Note however that the output may be slightly different (but formally equivalent) with Python 2.4 than with later Python versions.

pip install cif2cell

The installation will also create a directory $PREFIX/lib/cif2cell that contains the manual and sample cif files.


The setup will install the manual, cif2cell.pdf, into the $PREFIX/lib/cif2cell/docs directory.


Run cif2cell -h to get a listing of the different options. Example:

cif2cell Ni20Mn3P6.cif -p vasp --vasp-cartesian-positions

will generate a POSCAR file for VASP with the positions in cartesian format.


cif2cell is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

cif2cell is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with cif2cell. If not, see


Please use the following citation information:

Torbjorn Bjorkman, "CIF2Cell: Generating geometries for electronic structure programs", Computer Physics Communications 182, 1183-1186 (2011) doi: 10.1016/j.cpc.2011.01.013

My name is rendered in ascii above, bonus points for getting umlauts over both of the o's. See also below for a BibTeX entry for use with LaTeX, which should be readable for most scientific reference handling software.

title = "CIF2Cell: Generating geometries for electronic structure programs",
journal = "Computer Physics Communications",
volume = "182",
number = "5",
pages = "1183 - 1186",
year = "2011",
issn = "0010-4655",
doi = "10.1016/j.cpc.2011.01.013",
url = "",
author = "Torbj\"orn Bj\"orkman"

Happy computing!

Torbjorn Bjorkman

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