#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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_volume                  29
_journal_year                    1973
_chemical_formula_sum            'H6 O8 S V'
_[local]_cod_chemical_formula_sum_orig 'V S O8 H6'
_chemical_name_mineral           VOSO4(H2O)3
_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
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