Crystallographic Information File

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Crystallographic Information File
Filename extension
Internet media type
Developed byInternational Union of Crystallography (IUCr)
Type of formatchemical file format
Extended fromSelf-defining Text Archive and Retrieval
Extended tommCIF

Crystallographic Information File (CIF) is a standard text file format for representing crystallographic information, promulgated by the International Union of Crystallography (IUCr). CIF was developed by the IUCr Working Party on Crystallographic Information in an effort sponsored by the IUCr Commission on Crystallographic Data and the IUCr Commission on Journals. The file format was initially published by Hall, Allen, and Brown[1] and has since been revised, most recently versions 1.1 and 2.0.[2] Full specifications for the format are available at the IUCr website. Many computer programs for molecular viewing are compatible with this format, including Jmol.


Closely related is mmCIF, macromolecular CIF,[3] which is intended as an successor to the Protein Data Bank (PDB) format. It is now the default format used by the Protein Data Bank.[4][5]

Also closely related is Crystallographic Information Framework, a broader system of exchange protocols based on data dictionaries and relational rules expressible in different machine-readable manifestations, including, but not restricted to, Crystallographic Information File and XML.


  1. ^ Hall SR, Allen FH, Brown ID (1991). "The Crystallographic Information File (CIF): a new standard archive file for crystallography". Acta Crystallographica Section A. 47 (6): 655–685. doi:10.1107/S010876739101067X.
  2. ^ Brown ID, McMahon B (2002). "CIF: the computer language of crystallography". Acta Crystallographica Section B: Structural Science. 58 (Pt 3 Pt 1): 317–24. doi:10.1107/s0108768102003464. PMID 12037350.
  3. ^ Bourne, PE; Berman, HM; McMahon, B; Watenpaugh, KD; Westbrook, JD; Fitzgerald, PM (1997). Macromolecular Crystallographic Information File. Methods in Enzymology. Vol. 277. pp. 571–90. doi:10.1016/s0076-6879(97)77032-0. PMID 18488325.
  4. ^ Adams, PD; Afonine, PV; Baskaran, K; Berman, HM; Berrisford, J; Bricogne, G; Brown, DG; Burley, SK; Chen, M; Feng, Z; Flensburg, C; Gutmanas, A; Hoch, JC; Ikegawa, Y; Kengaku, Y; Krissinel, E; Kurisu, G; Liang, Y; Liebschner, D; Mak, L; Markley, JL; Moriarty, NW; Murshudov, GN; Noble, M; Peisach, E; Persikova, I; Poon, BK; Sobolev, OV; Ulrich, EL; Velankar, S; Vonrhein, C; Westbrook, J; Wojdyr, M; Yokochi, M; Young, JY (1 April 2019). "Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)". Acta Crystallographica Section D. 75 (Pt 4): 451–454. doi:10.1107/S2059798319004522. PMC 6465986. PMID 30988261.
  5. ^ Bichler, Martin (1997), "Grundlegende WWW-Techniken", Aufbau unternehmensweiter WWW-Informationssysteme, Wiesbaden: Vieweg+Teubner Verlag, pp. 8–32, doi:10.1007/978-3-322-86597-7_2, ISBN 978-3-322-86598-4, retrieved 2021-09-17

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