#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic
;
Copper chromium phosphorus sulfide (0.5/0.5/1/3)
;
_chemical_formula_structural       '(Cu0.5 Cr0.5) P S3'
_chemical_formula_sum            'Cr0.5 Cu0.5 P S3'
_[local]_cod_chemical_formula_sum_orig 'Cr.5 Cu.5 P S3'
_publ_section_title
;
Structural aspects and magnetic properties of the lamellar compound
Cu0.5 Cr0.5 P S3
;
loop_
_publ_author_name
  'Colombet, P'
  'Leblanc, A'
  'Danot, M'
  'Rouxel, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    41
_journal_year                      1982
_journal_page_first                174
_journal_page_last                 184
_cell_length_a                     5.916(1)
_cell_length_b                     10.246(2)
_cell_length_c                     13.415(5)
_cell_angle_alpha                  90
_cell_angle_beta                   107.09(3)
_cell_angle_gamma                  90
_cell_volume                       777.2
_cell_formula_units_Z              8
_exptl_crystal_density_meas        3.08
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  S0     0.000
  P0     0.000
  Cr0    0.000
  Cu0    0.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  S1    0.0085(3) 0.0041(3) 0.0067(3) 0.0149(4) 0.0062(3) 0.0168(4)
  S2    0.0114(3) 0.0056(3) 0.0076(3) 0.0135(4) 0.0062(3) 0.0162(4)
  S3    0.0092(3) 0.0022(3) -0.0027(3) 0.0094(4) -0.0011(3) 0.0176(4)
  P1    0.0061(3) -0.0002(3) 0.0021(3) 0.0093(4) -0.0002(3) 0.0109(4)
  Cr1   0.0053(3) -0.0054(13) 0.0022(2) 0.0082(4) 0.0015(16) 0.0108(3)
  Cu1   0.0241(11) .0000(9) 0.051(2) 0.0127(10) -0.0006(21) 0.1709(46)
  Cu2   0.0448(33) -0.0022(58) 0.0384(75) 0.0503(37) 0.0007(47) 0.0888(123)
_refine_ls_R_factor_all            0.056
_cod_database_code 1000460