data_global
_chemical_name_mineral 'Gersdorffite'
loop_
_publ_author_name
'Bayliss P'
'Stephenson N C'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 36 
_journal_year 1967
_journal_page_first 38
_journal_page_last 42
_publ_section_title
;
 The crystal structure of gersdorffite
;
_database_code_amcsd 0014444
_chemical_compound_source 'Wolfsberg, Harz, Germany'
_chemical_formula_sum 'Ni S1.18 As.82'
_cell_length_a 5.6885
_cell_length_b 5.6885
_cell_length_c 5.6885
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 184.074
_exptl_crystal_density_diffrn      5.700
_symmetry_space_group_name_H-M 'P 21 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'
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  -0.00650  -0.00650  -0.00650   1.00000   0.01773
S1   0.38250   0.38250   0.38250   1.00000   0.01267
S2   0.61640   0.61640   0.61640   0.18000   0.02026
As2   0.61640   0.61640   0.61640   0.82000   0.02026