#------------------------------------------------------------------------------
#$Date: 2010-04-21 14:46:05 +0300 (Wed, 21 Apr 2010) $
#$Revision: 1250 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/1004008-90-dot.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_1004008
_chemical_name_systematic
;
Copper(I) Chromium Hexaselenodiphosphate(IV)
;
_chemical_formula_structural       'Cu Cr (P2 Se6)'
_chemical_formula_sum            'Cr Cu P2 Se6'
_[local]_cod_chemical_formula_sum_orig 'Cr1 Cu1 P2 Se6'
_publ_section_title
;
Copper sublattice ordering in layered Cu M P2 Se6 (M = In, Cr)
;
_journal_name_full 'Journal of Alloys Compd. 283 (1999) 122 127'
loop_
_publ_author_name
'Bourdon, X.'
'Maisonneuve, V.'
'Cajipe, V.B.'
'Payen, C.'
'Fischer, J.E.'
_cell_length_a                     6.221(1)
_cell_length_b                     10.7702(5)
_cell_length_c                     6.935(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   107.09(2)
_cell_angle_gamma                  90.
_cell_volume                       444.14
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2 1'
_symmetry_Int_Tables_number        5
_refine_ls_R_factor_all            0.046
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+  	3
Cu1+  	1
P4+   	4
Se2-  	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Cu1 Cu1+ 4 c 0.015(3) 0.663(2) 0.053(3) 0.5 0 4.8(5)
Cr1 Cr3+ 2 a 0 0.330(3) 0 1. 0 0.3(3)
P1 P4+ 4 c 0.057(2) 0 0.168(1) 1. 0 1.3(2)
Se1 Se2- 4 c 0.747(4) 0.674(1) 0.253(2) 1. 0 1.60(5)
Se2 Se2- 4 c 0.260(3) 0.830(1) 0.249(2) 1. 0 1.60(5)
Se3 Se2- 4 c 0.757(2) 0.489(3) 0.747(1) 1. 0 1.60(5)
_cod_database_code 1004008
