data_[Ni12Ir8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [7.2580]
_cell_length_b [7.2580]
_cell_length_c [7.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Ni3(IrS)2]
_chemical_formula_sum '[Ni12 Ir8 S8]'
_cell_volume [382.3443]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ni  Ni0  12  0.0000  0.2500  0.2430  1
  Ir  Ir1  8  0.0402  0.4598  0.5402  1
  S  S2  8  0.2147  0.2853  0.7147  1
]