#------------------------------------------------------------------------------
#$Date: 2019-01-12 03:09:15 +0200 (Sat, 12 Jan 2019) $
#$Revision: 213014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/04/1550463.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1550463
loop_
_publ_author_name
'Gake, T.'
'Matsushita, S.'
'Arai, M.'
'Obata, K.'
_publ_section_title
;
 Electronic structures and optical properties of CuMgVO4 and AgMgVO4: a
 first-principles study
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              50
_journal_page_last               55
_journal_volume                  127
_journal_year                    2019
_chemical_formula_sum            'Cu Mg O5 V'
_chemical_name_common            CuMgVO4
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.77160
_cell_length_b                   8.71450
_cell_length_c                   6.30520
_cell_volume                     317.130
_cod_data_source_file            CuMgVO4.cif
_cod_data_source_block           CuMgVO4
_cod_original_formula_sum        'Cu Mg V O5'
_cod_database_code               1550463
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x, -y, -z'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Cu 1.0 0.000000 0.338400 0.250000 Biso 1.000000 Cu
Mg 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Mg
V 1.0 0.000000 0.643000 0.250000 Biso 1.000000 V
O1 1.0 0.747000 0.523600 0.250000 Biso 1.000000 O
O2 1.0 0.000000 0.758300 0.030200 Biso 1.000000 O