#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015127.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_9015127
loop_
_publ_author_name
'Shannon, R. D.'
'Calvo, C.'
_publ_section_title
;
 Crystal structure of a new form of Cu3V2O8
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              3944
_journal_page_last               3949
_journal_paper_doi               10.1139/v72-625
_journal_volume                  50
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu3 O8 V2'
_chemical_name_mineral           Pseudolyonsite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.49
_cell_angle_gamma                90
_cell_length_a                   6.2493
_cell_length_b                   7.9936
_cell_length_c                   6.3776
_cell_formula_units_Z            2
_cell_volume                     296.441
_database_code_amcsd             0018360
_exptl_crystal_density_diffrn    4.711
_cod_original_formula_sum        'Cu3 V2 O8'
_cod_database_code               9015127
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
Cu1 0.01390 0.00480 0.01310 0.00000 0.01180 0.00000
Cu2 0.01100 0.00600 0.01090 0.00050 0.00910 0.00040
V1 0.00810 0.00480 0.00720 -0.00020 0.00590 0.00000
O1 0.00930 0.00860 0.01450 -0.00100 0.00930 -0.00120
O2 0.01430 0.01000 0.01020 0.00220 0.01100 0.00290
O3 0.01210 0.01080 0.01110 -0.00300 0.00910 -0.00220
O4 0.01540 0.00690 0.00870 0.00010 0.00760 -0.00120
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.00000 0.00000 0.00000
Cu2 0.26380 0.24540 0.39150
V1 0.25100 0.61850 0.14180
O1 0.01050 0.76220 0.03510
O2 0.23240 0.49230 0.35730
O3 0.50240 0.72610 0.23820
O4 0.75180 0.50240 0.07270
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018360
