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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/4/34/43/4344365.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_4344365
loop_
_publ_author_name
'Durand, E.'
'Ouvrard, G.'
'Evain, M.'
'Brec, R.'
_publ_section_title
;
 Split model description of the copper site distribution in the new
 layered (2D) copper vanadium phosphorus sulfide (CuIVIIIP2S6) phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4916
_journal_page_last               4920
_journal_volume                  29
_journal_year                    1990
_chemical_formula_sum            'Cu P2 S6 V'
_chemical_name_systematic        'Cu V ( P S3)2'
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.25
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9462
_cell_length_b                   10.299
_cell_length_c                   6.687
_cell_volume                     391.091
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Durand_INOCAJ_1990_607.cif
_cod_data_source_block           Cu1P2S6V1
_cod_original_cell_volume        391.0914
_cod_original_formula_sum        'Cu1 P2 S6 V1'
_cod_database_code               4344365
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,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
S2 S 0.2666 0.8418 0.2493 1 0.0
Cu1 Cu 0.97 0.673 0.012 0.14 0.0
S1 S 0.727 0.6708 0.2539 1 0.0
V1 V 0 0.3308 0 1 0.0
Cu3 Cu 0.126 0.669 0.371 0.07 0.0
Cu2 Cu 0.0693 0.6667 0.215 0.27 0.0
S3 S 0.7476 0.4865 0.751 1 0.0
P1 P 0.9442 0 0.8303 1 0.0
