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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/1/00/40/1004009.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
loop_
_publ_author_name
'Bourdon, X.'
'Maisonneuve, V.'
'Cajipe, V. B.'
'Payen, C.'
'Fischer, J. E.'
_publ_section_title
;
Copper sublattice ordering in layered Cu M P₂ Se₆ (M = In, Cr)
;
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              122
_journal_page_last               127
_journal_paper_doi               10.1016/S0925-8388(98)00899-8
_journal_volume                  283
_journal_year                    1999
_chemical_formula_structural     'Cu In (P2 Se6)'
_chemical_formula_sum            'Cu In P2 Se6'
_chemical_name_systematic
;
Copper(I) Indium Hexaselenodiphosphate(IV)
;
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   6.4024(1)
_cell_length_b                   6.4024(1)
_cell_length_c                   13.3580(4)
_cell_volume                     474.2
_refine_ls_R_factor_all          0.118
_cod_original_formula_sum        'Cu1 In1 P2 Se6'
_cod_database_code               1004009
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)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1
In3+ 3
P4+ 4
Se2- -2
