#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000460.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_1000460
loop_
_publ_author_name
'Colombet, P'
'Leblanc, A'
'Danot, M'
'Rouxel, J'
_publ_section_title
;
Structural aspects and magnetic properties of the lamellar compound
Cu0.5 Cr0.5 P S3
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              174
_journal_page_last               184
_journal_paper_doi               10.1016/0022-4596(82)90200-6
_journal_volume                  41
_journal_year                    1982
_chemical_formula_structural     '(Cu0.5 Cr0.5) P S3'
_chemical_formula_sum            'Cr0.5 Cu0.5 P S3'
_chemical_name_systematic
;
Copper chromium phosphorus sulfide (0.5/0.5/1/3)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.916(1)
_cell_length_b                   10.246(2)
_cell_length_c                   13.415(5)
_cell_volume                     777.2
_exptl_crystal_density_meas      3.08
_refine_ls_R_factor_all          0.056
_cod_original_formula_sum        'Cr.5 Cu.5 P S3'
_cod_database_code               1000460
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
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_calc_flag
S1 S0 8 f 0.2471(2) 0.1823(1) 0.3736(1) 1. 0 d
S2 S0 8 f 0.2656(2) 0.1724(1) 0.8736(1) 1. 0 d
S3 S0 8 f 0.7240(2) 0.9956(1) 0.3757(1) 1. 0 d
P1 P0 8 f 0.0533(2) 0.3319(1) 0.8344(1) 1. 0 d
Cr1 Cr0 4 e 0. 0.3351(1) 0.25 1. 0 d
Cu1 Cu0 8 f 0.0607(5) 0.0021(3) 0.3482(5) 0.33 0 d
Cu2 Cu0 8 f 0.4966(37) 0.5020(9) 0.2670(14) 0.17 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0 0.000
P0 0.000
Cr0 0.000
Cu0 0.000
