#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011233.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_9011233
loop_
_publ_author_name
'Coing-Boyat J'
_publ_section_title
;
 Structure de la variete ordinaire, triclinique, de l'orthovanadate de
 cuivre(II), Cu3(VO4)2
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1546
_journal_page_last               1548
_journal_paper_doi               10.1107/S0567740882006323
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu3 O8 V2'
_chemical_name_mineral           Mcbirneyite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.22
_cell_angle_beta                 88.69
_cell_angle_gamma                68.08
_cell_length_a                   5.196
_cell_length_b                   5.355
_cell_length_c                   6.505
_cell_formula_units_Z            1
_cell_volume                     155.733
_database_code_amcsd             0009762
_exptl_crystal_density_diffrn    4.484
_cod_original_formula_sum        'Cu3 V2 O8'
_cod_database_code               9011233
loop_
_space_group_symop_operation_xyz
x,y,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 0.00451 0.00538 0.00848 -0.00441 -0.00155 -0.00324
Cu2 0.01103 0.01051 0.00614 0.00154 -0.00443 -0.01044
V 0.00452 0.00622 0.00426 -0.00553 0.00202 -0.00478
O1 0.00762 0.00977 0.01125 -0.00313 0.00275 -0.00408
O2 0.00725 0.00649 0.01195 -0.00576 -0.00197 -0.00359
O3 0.00858 0.01053 0.00553 -0.01128 0.00493 -0.00692
O4 0.01168 0.01098 0.00727 -0.00056 -0.00161 -0.01078
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 0.00629
Cu2 0.28590 0.21618 0.31047 0.01013
V 0.37120 0.35380 0.78267 0.00474
O1 0.86010 0.31300 0.34080 0.01064
O2 0.31000 0.62890 0.16520 0.00899
O3 0.23650 0.19290 0.02670 0.00747
O4 0.38600 0.16860 0.60700 0.01064
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009762
