#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004009.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_1004009
_chemical_name_systematic
;
Copper(I) Indium Hexaselenodiphosphate(IV)
;
_chemical_formula_structural       'Cu In (P2 Se6)'
_chemical_formula_sum            'Cu In P2 Se6'
_[local]_cod_chemical_formula_sum_orig 'Cu1 In1 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                     6.4024(1)
_cell_length_b                     6.4024(1)
_cell_length_c                     13.3580(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       474.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -3 1 c'
_symmetry_Int_Tables_number        163
_refine_ls_R_factor_all            0.118
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+  	1
In3+  	3
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+ 2 d 0.6667 0.3333 0.25 0.4 0 2.
Cu2 Cu1+ 4 f 0.6667 0.3333 0.338(2) 0.3 0 2.
In1 In3+ 2 a 0 0 0.25 1. 0 0.71(8)
P1 P4+ 4 f 0.3333 0.6667 0.1616(8) 1. 0 0.04(8)
Se1 Se2- 12 i 0.3324(7) 0.3359(7) 0.1189(2) 1. 0 1.11(8)


_cod_database_code 1004009