#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011161.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_1011161
_chemical_name_systematic          'Silver trithioarsenate(III)'
_chemical_name_mineral             'Proustite'
_chemical_compound_source          'from Schneeberg, Saxony'
_chemical_formula_structural       'Ag3 (As S3)'
_chemical_formula_sum              'Ag3 As S3'
_publ_section_title
;
The application of the three-dimensional patterson method and the
crystal structures of proustite, Ag3 As S3, and pyrargyrite, Ag3 Sb
S3
;
loop_
_publ_author_name                  'Harker, D'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    4
_journal_year                      1936
_journal_page_first                381
_journal_page_last                 390
_cell_length_a                     10.74
_cell_length_b                     10.74
_cell_length_c                     8.64
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       863.1
_cell_formula_units_Z              6
_exptl_crystal_density_meas        5.59(3)
_symmetry_space_group_name_H-M     'R 3 c H'
_symmetry_Int_Tables_number        161
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  As3+   3.000
  Ag1+   1.000
  S2-   -2.000
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
  As1   As3+   6 a 0. 0. 0. 1.  0 d
  Ag1   Ag1+  18 b 0.246(5) 0.298(5) 0.235(8) 1.  0 d
  S1    S2-   18 b 0.22(1) 0.095(10) 0.385(10) 1.  0 d