Crystallography Open Database

Information card for entry 9013568

Preview

Coordinates	9013568.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Realgar
Formula	As S
Calculated formula	As S
SMILES	[As]12[As]3S[As](S1)[As](S2)S3
Title of publication	Molecular conformation and anion configuration variations for As4S4 and As4Se4 in an anion-substituted solid solution Locality: synthetic Note: S1Se0-4
Authors of publication	Kyono, A.
Journal of publication	American Mineralogist
Year of publication	2009
Journal volume	94
Pages of publication	451 - 460
a	9.3389 Å
b	13.5871 Å
c	6.5981 Å
α	90°
β	106.5°
γ	90°
Cell volume	802.746 Å³
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283960 (current)	2023-05-23	cif/9/ (saulius@tasmanijos-velnias) Estimating atom types and attached hydrogen counts for all range 9 COD entries. Atom types and hydrogen counts for about 170 entries were adjusted manually after running 'cif_guess_AMCSD_atom_types'. Commiting only those entries where declared and calculated summary formulae are matching exactly. To get the reduced formula, the Z value was estimated with 'cif_estimate_Z' after atom type adjustment. NB.: some files still do not contain the Z value, since the Z that was written into the files was estimated before the atom type correction was made, not after. The Z values will be recomputed once more after the atom types are checked in.	9013568.cif
282068	2023-03-26	cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop.	9013568.cif
282053	2023-03-24	cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs.	9013568.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9013568.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9013568.cif
77586	2013-03-28	cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B\|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ \| cif_filter --add-cif-header $C \ \| sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013)	9013568.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9013568.cif
1214	2010-06-10	cif/9/ Adding new CIFs from the AMCSD-resynchronisation-2010.04.24/ data processing.	9013568.cif