#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000191.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
loop_
_publ_author_name
'Colombet, P'
'Leblanc, A'
'Danot, M'
'Rouxel, J'
_publ_section_title
;
Coordinance inhabituelle de l'argent dans un sufur lamellaire a sous-
reseau magnetique 1D: le compose Ag~.5~ Cr~.5~ P S₃
;
_journal_coden_ASTM              NJCHD4
_journal_name_full               'Nouveau Journal de Chimie'
_journal_page_first              333
_journal_page_last               338
_journal_volume                  7
_journal_year                    1983
_chemical_formula_structural     'Ag.5 Cr.5 P S3'
_chemical_formula_sum            'Ag0.5 Cr0.5 P S3'
_chemical_name_systematic
;
Silver chromium phosphorus sulfide (.5/.5/1/3)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.88(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.892(3)
_cell_length_b                   10.632(4)
_cell_length_c                   6.745(4)
_cell_volume                     406.4
_refine_ls_R_factor_all          0.046
_cod_original_formula_sum        'Ag.5 Cr.5 P S3'
_cod_database_code               1000191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,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 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_type_symbol
_atom_type_oxidation_number
S2- -2.000
P4+ 4.000
Cr3+ 3.000
Ag1+ 1.000
