#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015721.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_9015721
loop_
_publ_author_name
'Kashaev, A. A.'
'Rozhdestvenskaya, I. V.'
'Bannova, I. I.'
'Sapozhnikov, A. N.'
'Glebova, O. D.'
_publ_section_title
;
 Balance, uniformity, and asymmetry of the structure of volborthite
 Cu3(OH)2(V2O7)*2H2O
;
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              708
_journal_page_last               711
_journal_paper_doi               10.1007/s10947-008-0098-0
_journal_volume                  49
_journal_year                    2008
_chemical_compound_source        'not given'
_chemical_formula_sum            'Cu3 H6 O11 V2'
_chemical_name_mineral           Volborthite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.19
_cell_angle_gamma                90
_cell_length_a                   10.646
_cell_length_b                   5.867
_cell_length_c                   14.432
_cell_volume                     897.728
_database_code_amcsd             0018692
_exptl_crystal_density_diffrn    3.511
_cod_original_formula_sum        'Cu3 V2 O11 H6'
_cod_database_code               9015721
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2+x,-y,z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.74920 0.00000 0.00760
Cu2 0.24954 0.00000 0.49886 0.00630
Cu3 0.24380 0.49050 0.50135 0.00880
V1 0.00232 0.27380 0.87181 0.00610
V2 0.49457 0.77200 0.12562 0.00610
O1 0.57050 0.00980 0.08780 0.00870
O2 -0.06780 0.50210 0.91400 0.01400
O3 0.33890 0.74590 0.57610 0.00660
O4 0.15580 0.24390 0.42520 0.01330
O5 0.07720 0.46060 0.09970 0.01360
O6 0.42620 0.95320 0.89830 0.01140
O7 0.50110 0.79600 0.24830 0.01950
O-H1 0.15850 0.75170 0.93910 0.00980
O-H2 0.34380 0.25340 0.05610 0.00460
OW1 0.31930 0.22950 0.73750 0.03200
OW2 0.16880 0.75220 0.25860 0.05000
H1 0.66100 0.24700 0.37900 0.01700
H2 0.35200 0.24200 0.13800 0.01800
H3 0.85700 0.84800 0.28900 0.08400
H4 0.80800 0.86500 0.78100 0.03800
H5 0.62500 0.16700 0.20100 0.06300
H6 0.17000 0.62000 0.21500 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018692