Crystallography Open Database

Information card for entry 9016579

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Structure parameters

Mineral name	Baryte
Formula	Ba S
Calculated formula	Ba S
SMILES	[Ba+2].S(=O)(=O)([O-])[O-]
Title of publication	The Crystal Structures of Barytes, Celestine and Anglesite
Authors of publication	James, R. W.; Wood, W. A.
Journal of publication	Proceedings of the Royal Society of London A
Year of publication	1925
Journal volume	109
Pages of publication	598 - 620
a	8.85 Å
b	5.43 Å
c	7.13 Å
α	90°
β	90°
γ	90°
Cell volume	342.636 Å³
Number of distinct elements	2
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Duplicate of	1010542
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258310 (current)	2020-10-12	cif/ Copied several data items from entries 1010542, 1010543, 1010950 to their duplicate entries 9016579, 9016565, 9014778 and vice versa. Updated the bibliographic information.	9016579.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.	9016579.cif
184280	2016-07-07	cif/9/ Marking 756 entries in range 9* as duplicates of other entries in the COD. All entries, containing '_cod_database_code' in their titles, were copied to a separate MySQL table 'duplicates' for comparison of the rest of their titles against the "original" entries. Formulae, both given by authors and calculated, were not compared, since duplicate entries in range 9* do not contain Z values. Command to compare and mark the duplicates: mysql -u root duplicates9 -p -e 'select A.file, B.file from data as A join duplicates as B on A.file = B.duplicateof and replace(replace(replace(A.title, "~", ""), " ", ""), "$-", "") = replace(B.title, " ", "") where A.duplicateof is null' -N \ \| while read -a LINE; \ do \ cat $(cod-locate ${LINE[1]}) <(echo _cod_duplicate_entry ${LINE[0]}) \ \| cif_filter -h $(cod-locate ${LINE[1]}) \ \| sponge $(cod-locate ${LINE[1]}); \ done	9016579.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9016579.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9016579.cif