#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011188.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_1011188
_chemical_name_systematic          'Antimony copper(I) sulfide'
_chemical_name_mineral             'Wolfsbergite'
_chemical_compound_source
;
from Guadiz, Spain and Wolfsberg, Harz, Germany
;
_chemical_formula_structural       'Sb Cu S2'
_chemical_formula_sum              'Cu S2 Sb'
_publ_section_title
;
Strukturelle und morphologische Zusammenhaenge bei Erzen vom Formeltyp
ABC2
;
_publ_author_name                  'Hofmann, W'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    84
_journal_year                      1932
_journal_page_first                177
_journal_page_last                 203
_cell_length_a                     6.008(10)
_cell_length_b                     3.784(10)
_cell_length_c                     14.456(30)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       328.6
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.9(10)
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Sb3+   3.000
  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
  Cu1   Cu1+   4 c 0.75(1) 0.75 0.175(5) 1.  0 d
  Sb1   Sb3+   4 c 0.228(5) 0.25 0.063(2) 1.  0 d
  S1    S2-    4 c 0.625(15) 0.25 0.097(5) 1.  0 d
  S2    S2-    4 c 0.125(15) 0.75 0.175(5) 1.  0 d