data_global
_amcsd_formula_title 'Cr0.5 Cu0.5 P S3'
loop_
_publ_author_name
'Colombet P'
'Leblanc A'
'Danot M'
'Rouxel J'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 41 
_journal_year 1982
_journal_page_first 174
_journal_page_last 184
_publ_section_title
;
 Structural aspects and magnetic properties of the lamellar compound
 Cu0.5 Cr0.5 P S3
 _cod_database_code 1000460
;
_database_code_amcsd 0013464
_chemical_formula_sum 'S6 P2 Cr Cu'
_cell_length_a 5.916
_cell_length_b 10.246
_cell_length_c 13.415
_cell_angle_alpha 90
_cell_angle_beta 107.09
_cell_angle_gamma 90
_cell_volume 777.249
_exptl_crystal_density_diffrn      3.161
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S1   0.24710   0.18230   0.37360   1.00000
S2   0.26560   0.17240   0.87360   1.00000
S3   0.72400   0.99560   0.37570   1.00000
P1   0.05330   0.33190   0.83440   1.00000
Cr1   0.00000   0.33510   0.25000   1.00000
Cu1   0.06070   0.00210   0.34820   0.33000
Cu2   0.49660   0.50200   0.26700   0.17000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.00850 0.01490 0.01680 0.00410 0.00670 0.00620
S2 0.01140 0.01350 0.01620 0.00560 0.00760 0.00620
S3 0.00920 0.00940 0.01760 0.00220 -0.00270 -0.00110
P1 0.00610 0.00930 0.01090 -0.00020 0.00210 -0.00020
Cr1 0.00530 0.00820 0.01080 -0.00540 0.00220 0.00150
Cu1 0.02410 0.01270 0.17090 0.00000 0.05100 -0.00060
Cu2 0.04480 0.05030 0.08880 -0.00220 0.03840 0.00070