data_[Cu4Ni16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.5468]
_cell_length_b [9.5468]
_cell_length_c [9.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Cu(NiS2)4]
_chemical_formula_sum '[Cu4 Ni16 S32]'
_cell_volume [870.1076]
_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
[
  Cu  Cu0  4  0.2500  0.2500  0.7500  1
  Ni  Ni1  16  0.1273  0.1273  0.3727  1
  S  S2  16  0.1129  0.1129  0.6129  1
  S  S3  16  0.1375  0.1375  0.1375  1
]