#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000114.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_5000114
_chemical_name_systematic          'Nickel sulfide - $-beta'
_chemical_name_mineral             'Millerite'
loop_
_publ_author_name
  'Rajamani, V'
  'Prewitt, C T'
_journal_name_full                 'Canadian Mineralogist'
_journal_volume                    12
_journal_year                      1974
_journal_page_first                253
_journal_page_last                 257
_cell_length_a                     9.6190(5)
_cell_length_b                     9.6190(5)
_cell_length_c                     3.1499(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       252.4
_cell_formula_units_Z              9
_exptl_crystal_density_meas        5.5
_symmetry_space_group_name_H-M     'R 3 m H'
_symmetry_Int_Tables_number        160
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,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,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   2.000
  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
  Ni1   Ni2+   9 b -0.08781(5) 0.08781(5) 0.088 1.  0 d
  S1    S2-    9 b 0.1124(1) -0.1124(1) 0.6164(5) 1.  0 d
_refine_ls_R_factor_all            0.014