#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000191.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_1000191
_chemical_name_systematic
;
Silver chromium phosphorus sulfide (.5/.5/1/3)
;
_chemical_formula_structural       'Ag.5 Cr.5 P S3'
_chemical_formula_sum              '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 -0.0147(4) 0.2287(2) 0.2394(3) 1.  0 d
  S2    S2-    4 g -0.0077(4) 0.9234(2) 0.2285(3) 1.  0 d
  S3    S2-    4 g 0.4826(4) 0.3947(2) 0.2870(4) 1.  0 d
  P1    P4+    4 g 0.2979(4) 0.2454(2) 0.1698(3) 1.  0 d
  Cr1   Cr3+   2 e 0.25 0.9212(2) 0. 1.  0 d
  Ag1   Ag1+   4 g 0.7626(12) 0.4310(6) 0.0179(9) 0.1667  0 d
  Ag2   Ag1+   4 g 0.6796(15) 0.4491(8) 0.0273(10) 0.1667  0 d
  Ag3   Ag1+   4 g 0.7070(12) 0.4472(9) 0.9918(12) 0.1667  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    0.0104(6) -0.0017(6) 0.0065(5) 0.0113(7) -0.0040(6) 0.0165(7)
  S2    0.0096(6) -0.0006(6) 0.0032(4) 0.0075(7) -0.0007(6) 0.0130(6)
  S3    0.0171(8) -0.0044(6) 0.0032(7) 0.0105(8) -0.0039(7) 0.0212(8)
  P1    0.0081(6) -0.0002(6) 0.0026(5) 0.0072(7) -0.0006(6) 0.0123(7)
  Cr1   0.0083(5) 0. 0.0032(4) 0.0060(7) 0. 0.00131(6)
  Ag1   0.0018(223) -0.0092(23) 0.0165(21) 0.0033(23) 0.0164(19) 0.0808(26)
  Ag2   0.0028(32) -0.0156(24) 0.0400(17) 0.0342(29) -0.0298(118) 0.0582(22)
  Ag3   0.0046(24) 0.0244(20) 0.0252(21) .0000(31) -0.0219(25) 0.0537(24)
_refine_ls_R_factor_all            0.046