#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000192.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_1000192
_chemical_name_systematic
;
Silver chromium phosphorus sulfide (.5/.5/1/3)
;
_chemical_formula_structural       'Ag.5 Cr.5 P S3'
_chemical_formula_sum            'Ag0.5 Cr0.5 P S3'
_[local]_cod_chemical_formula_sum_orig 'Ag.5 Cr.5 P S3'
_publ_section_title
;
Coordinance inhabituelle de l'argent dans un sufur lamellaire a sous-
reseau magnetique 1D: le compose Ag~.5~ Cr~.5~ P S~3~
;
loop_
_publ_author_name
  'Colombet, P'
  'Leblanc, A'
  'Danot, M'
  'Rouxel, J'
_journal_name_full                 'Nouveau Journal de Chimie'
_journal_coden_ASTM                NJCHD4
_journal_volume                    7
_journal_year                      1983
_journal_page_first                333
_journal_page_last                 338
_cell_length_a                     5.892(3)
_cell_length_b                     10.632(4)
_cell_length_c                     6.745(4)
_cell_angle_alpha                  90
_cell_angle_beta                   105.88(4)
_cell_angle_gamma                  90
_cell_volume                       406.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 2/a 1'
_symmetry_Int_Tables_number        13
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,-z'
  '-x,-y,-z'
  '1/2+x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  S2-   -2.000
  P4+    4.000
  Cr3+   3.000
  Ag1+   1.000
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    S2-    4 g -0.0145(3) 0.2288(2) 0.2394(3) 1.  0 d
  S2    S2-    4 g -0.0079(3) 0.9234(2) 0.2284(2) 1.  0 d
  S3    S2-    4 g 0.4828(4) 0.3947(2) 0.2869(3) 1.  0 d
  P1    P4+    4 g 0.2980(3) 0.2453(2) 0.1698(3) 1.  0 d
  Cr1   Cr3+   2 e 0.25 0.9211(1) 0. 1.  0 d
  Ag1   Ag1+   2 e 0.75 0.4369(1) 0. 1.  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    0.0065(3) -0.0012(3) 0.0060(5) 0.00234(11) -0.0024(3) 0.0075(3)
  S2    0.0056(3) -0.0004(3) 0.0034(4) 0.00163(9) -0.0004(3) 0.0059(2)
  S3    0.0107(4) -0.0028(4) 0.0038(6) 0.00224(12) -0.0020(3) 0.0096(3)
  P1    0.0051(3) -0.0003(4) 0.00028(5) 0.0016(1) -0.0004(3) 0.0056(3)
  Cr1   0.0052(3) 0. 0.0036(4) 0.00138(9) 0. 0.0057(2)
  Ag1   0.02222(3) 0. 0.0141(4) 0.00353(7) 0. 0.245(3)
_refine_ls_R_factor_all            0.038
_cod_database_code 1000192