#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/97/9009756.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_9009756
loop_
_publ_author_name
'Lafontaine, M. A.'
'LeBail, A.'
'Ferey, G.'
_publ_section_title
;
 Copper-containing minerals - I. Cu3V2O7(OH)2,2H2O: The synthetic homolog
 of volborthite; crystal structure determination from X-ray and neutron data;
 structural correlations
 Note: X-ray data on a synthetic sample
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              220
_journal_page_last               227
_journal_volume                  85
_journal_year                    1990
_chemical_formula_sum            'Cu3 H6 O11 V2'
_chemical_name_mineral           Volborthite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.90
_cell_angle_gamma                90
_cell_length_a                   10.606
_cell_length_b                   5.874
_cell_length_c                   7.213
_cell_volume                     447.725
_exptl_crystal_density_diffrn    3.520
_[local]_cod_chemical_formula_sum_orig 'Cu3 V2 O11 H6'
_cod_database_code               9009756
_amcsd_database_code             AMCSD#0012805
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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 0.00000 0.00000 0.00874
Cu2 0.25000 0.25000 0.00000 0.02292
V 0.99590 0.50000 0.25160 0.00697
O1 0.00000 0.50000 0.50000 0.05408
O2 0.34240 0.50000 0.11430 0.01963
O3 0.06820 0.27210 0.18460 0.02305
O4 0.15480 0.50000 0.84640 0.02558
Ow 0.32610 0.50000 0.47880 0.05965
H 0.35010 0.50000 0.23760 0.07219
H 0.35360 0.37140 0.56390 0.07219