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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/13/1521327.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_1521327
loop_
_publ_author_name
'Millet, P.'
'Enjalbert, R.'
'Galy, J.'
_publ_section_title
;
 Cu (V O) (Se O3)2 (A) und (B) forms: synthesis and crystal structures of
 new copper(II)-vanadyl(IV) diselenites
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              296
_journal_page_last               303
_journal_volume                  147
_journal_year                    1999
_chemical_formula_sum            'Cu O7 Se2 V'
_chemical_name_systematic        'Cu (V O) (Se O3)2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.071
_cell_length_b                   8.223
_cell_length_c                   9.5
_cell_volume                     552.376
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Millet_JSSCBI_1999_308.cif
_cod_data_source_block           Cu1O7Se2V1
_cod_original_cell_volume        552.3759
_cod_original_formula_sum        'Cu1 O7 Se2 V1'
_cod_database_code               1521327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.1922 0.592 0.3018 1 0.0
V1 V+4 0.24 0.434 0.453 0.5 0.0
O2 O-2 0.2057 0.25 0.5807 1 0.0
Se1 Se+4 0.25923 0.25 0.14062 1 0.0
O3 O-2 0.1028 0.5917 0.5919 1 0.0
O1 O-2 0.2914 0.25 0.3215 1 0.0
O5 O-2 0.456 0.489 0.492 0.5 0.0
Se2 Se+4 0.16566 0.25 0.76167 1 0.0
Cu1 Cu+2 0.2071 0.44 0.452 0.5 0.0
