#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015494.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_9015494
loop_
_publ_author_name
'Kashaev, A. A.'
'Bakakin, V. V.'
_publ_section_title
;
 Crystal structure of volborthite Cu3(OH)2V2O7*2H2O
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              967
_journal_page_last               969
_journal_volume                  181
_journal_year                    1968
_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                 95.08
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.60
_cell_length_b                   5.86
_cell_length_c                   7.21
_cell_volume                     446.097
_database_code_amcsd             0018666
_exptl_crystal_density_diffrn    3.533
_cod_original_formula_sum        'Cu3 V2 O11 H6'
_cod_database_code               9015494
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.00000 0.00000 0.00000 0.01773 Cu 0
Cu2 0.25000 0.25000 0.00000 0.01773 Cu 0
V 0.49600 0.00000 0.25600 0.01773 V 0
O1 0.00000 0.50000 0.50000 0.01773 O 0
O2 0.08100 0.25000 0.17800 0.01773 O 0
O3 0.34500 0.00000 0.14900 0.01773 O 0
O-H 0.15400 0.00000 0.84800 0.01773 O 1
Wat 0.16000 0.00000 0.45000 0.01773 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:07+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018666
