data_global
_chemical_name_mineral 'Ullmannite'
loop_
_publ_author_name
'Peacock M'
'Berry L'
_journal_name_full 'University of Toronto Studies, Geological Series'
_journal_volume 44 
_journal_year 1940
_journal_page_first 47
_journal_page_last 69
_publ_section_title
;
 Roentgenographic observations on ore minerals
 _cod_database_code 1011234
;
_database_code_amcsd 0018100
_chemical_formula_sum 'Ni (As.1 Sb.9) S'
_cell_length_a 5.724
_cell_length_b 5.724
_cell_length_c 5.724
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 187.542
_exptl_crystal_density_diffrn      7.360
_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
Ni1   0.00000   0.00000   0.00000   1.00000
As1   0.63000   0.63000   0.63000   0.10000
Sb1   0.63000   0.63000   0.63000   0.90000
S1   0.40000   0.40000   0.40000   1.00000