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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007584.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007584
loop_
_publ_author_name
'Theobald, F.'
'Galy, J.'
_publ_section_title
;
 Structure cristalline de VOSO4((H2O)3
 Locality: synthetic
 Note: polymorph of bobjonesite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2732
_journal_page_last               2736
_journal_paper_doi               10.1107/S0567740873007466
_journal_volume                  29
_journal_year                    1973
_chemical_formula_structural     VOSO4(H2O)3
_chemical_formula_sum            'H6 O8 S V'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.9
_cell_angle_gamma                90
_cell_length_a                   7.411
_cell_length_b                   7.439
_cell_length_c                   12.272
_cell_volume                     640.084
_exptl_crystal_density_diffrn    2.252
_cod_original_formula_sum        'V S O8 H6'
_cod_database_code               9007584
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
V 0.30690 0.71710 0.37460 0.00988
S 0.24140 0.36040 0.51230 0.00887
O1 0.56670 0.69710 0.49290 0.01558
O2 0.20000 0.54030 0.46380 0.02318
O3 0.09670 0.23210 0.43910 0.02039
Wat4 0.02760 0.79730 0.29100 0.01811
O5 0.32440 0.59760 0.27410 0.02900
O6 0.24120 0.35980 0.63090 0.02254
Wat7 0.25330 0.89250 0.51380 0.01672
Wat8 0.38940 0.96180 0.32960 0.02660