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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004008.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
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 Cr (P2 Se6)'
_chemical_formula_sum            'Cr Cu P2 Se6'
_chemical_name_systematic
;
Copper(I) Chromium Hexaselenodiphosphate(IV)
;
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 107.09(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.221(1)
_cell_length_b                   10.7702(5)
_cell_length_c                   6.935(3)
_cell_volume                     444.14
_refine_ls_R_factor_all          0.046
_cod_original_formula_sum        'Cr1 Cu1 P2 Se6'
_cod_database_code               1004008
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)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3
Cu1+ 1
P4+ 4
Se2- -2
