#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014682.cif $
#------------------------------------------------------------------------------
#
# 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_9014682
loop_
_publ_author_name
'Granzin, J.'
'Pohl, D.'
_publ_section_title
;
 Refinement of pucherite, BiVO4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              289
_journal_page_last               294
_journal_volume                  169
_journal_year                    1969
_chemical_compound_source        'Schneeberg, Saxony'
_chemical_formula_sum            'Bi O4 V'
_chemical_name_mineral           Pucherite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.328
_cell_length_b                   5.052
_cell_length_c                   12.003
_cell_volume                     323.085
_database_code_amcsd             0018353
_exptl_crystal_density_diffrn    6.659
_[local]_cod_chemical_formula_sum_orig 'Bi V O4'
_cod_database_code               9014682
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,-z
1/2-x,-y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi 0.01280 0.00905 0.01095 -0.00123 0.00000 0.00000
V 0.01309 0.00750 0.01022 0.00136 0.00000 0.00000
O1 0.00863 0.01293 0.01971 0.00545 -0.00421 -0.00922
O2 0.01438 0.01681 0.01168 0.00000 0.00292 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi 0.25000 0.00000 0.10960
V 0.25000 0.00000 0.39380
O1 0.08300 0.25800 0.46640
O2 0.45800 0.14300 0.30770