Crystallography Open Database

Information card for entry 9000594

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Coordinates	9000594.cif
External links	AMCSD

Structure parameters

Mineral name	Pyrite
Formula	Fe S2
Calculated formula	Fe S2
SMILES	[Fe+2].[S-][S-]
Title of publication	Crystal structure refinement of a weakly anisotropic pyrite cubic model
Authors of publication	Bayliss, P.
Journal of publication	American Mineralogist
Year of publication	1977
Journal volume	62
Pages of publication	1168 - 1172
a	5.4166 Å
b	5.4166 Å
c	5.4166 Å
α	90°
β	90°
γ	90°
Cell volume	158.921 Å³
Number of distinct elements	2
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291269 (current)	2024-04-18	cif/9: Inserting Z values for entries in the 9 range	9000594.cif
201816	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9000594.cif
176725	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9000594.cif
86002	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding the new AMCSD database code assignment ot the 'ref-matching' CIFs.	9000594.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9000594.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9000594.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9000594.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	9000594.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	9000594.cif
255	2008-03-10	Redepositing all AMCSD (9series) COD CIF files. This redeposition regenerates AMCSD (9 series) files, 10011 entries total, from the original source CIF file cifdata.cif found on the CD received from Armel. Most importantly, the truncated formulas seem to be corrected. The files are not folded, i.e. they have lines longer than 80 characters (conforming CIF 1.1 specification, but not CIF 1.0 specification), and are otherwise syntactically correct. Some missing coordinates were fixed manually, restoring them from the AMCSD site, and non-ASCII symbols were fixed automatically during filtering. After the redeposition, the cifs-with-errors.lst was regenerated using the following command: find -name \*.cif \ \| xargs -n1 -iI sh -c 'vcif -l 2048 I \|\| echo I' \ \| grep -vE 'CIF\|ERR' \ \| sort > cifs-with-errors.lst &	9000594.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	9000594.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	9000594.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	9000594.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	9000594.cif