data_[Cu4Ni4S8]
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 [Pnma]
_cell_length_a [6.2729]
_cell_length_b [3.3324]
_cell_length_c [13.4845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuNiS2]
_chemical_formula_sum '[Cu4 Ni4 S8]'
_cell_volume [281.8756]
_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  0.0752  0.7500  0.6780  1.0
  Ni  Ni1  4  0.0432  0.2500  0.8984  1.0
  S  S2  4  0.1770  0.2500  0.0625  1.0
  S  S3  4  0.2220  0.7500  0.8289  1.0
]