#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011234.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_1011234
_chemical_name_systematic
;
Nickel arsenic antimony sulfide (1/0.1/0.9/1)
;
_chemical_name_mineral             'Ullmannite (As)'
_chemical_compound_source          'from Carinthia, Austria'
_chemical_formula_structural       'Ni (As0.1 Sb0.9) S'
_chemical_formula_sum              'As.1 Ni S Sb.9'
_publ_section_title
;
Roentgenographic observations on ore minerals
;
loop_
_publ_author_name
  'Peacock, M A'
  'Berry, L G'
_journal_name_full
;
University of Toronto Studies, Geological Series
;
_journal_coden_ASTM                UTSGAL
_journal_volume                    44
_journal_year                      1940
_journal_page_first                47
_journal_page_last                 69
_cell_length_a                     5.724(5)
_cell_length_b                     5.724
_cell_length_c                     5.724
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       187.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        6.5
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_Int_Tables_number        198
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-z,-x'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '-y,1/2+z,1/2-x'
  '-z,1/2+x,1/2-y'
  '1/2-x,-y,1/2+z'
  '1/2-y,-z,1/2+x'
  '1/2-z,-x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni0    0.000
  As0    0.000
  Sb0    0.000
  S0     0.000
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
  Ni1   Ni0    4 a 0. 0. 0. 1.  0 d
  As1   As0    4 a 0.63 0.63 0.63 0.1  0 d
  Sb1   Sb0    4 a 0.63 0.63 0.63 0.9  0 d
  S1    S0     4 a 0.4 0.4 0.4 1.  0 d