data_global
_chemical_name_mineral 'Gersdorffite-Pa3'
loop_
_publ_author_name
'Bayliss P'
_journal_name_full 'American Mineralogist'
_journal_volume 53
_journal_year 1968
_journal_page_first 290
_journal_page_last 293
_publ_section_title
;
 The crystal structure of disordered gersdorffite
;
_database_code_amcsd 168
_chemical_formula_sum 'Ni (As1.23 S.77)'
_cell_length_a 5.7053
_cell_length_b 5.7053
_cell_length_c 5.7053
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 185.71
_exptl_crystal_density_diffrn  6.278
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ni   0.0  0.0  0.0  1.0  0.0152
As   0.3785  0.3785  0.3785  0.615  0.0114
S   0.3785  0.3785  0.3785  0.385  0.0114