data_[Ni4Au4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5850]
_cell_length_b [10.9183]
_cell_length_c [5.0833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiAuS2]
_chemical_formula_sum '[Ni4 Au4 S8]'
_cell_volume [396.8020]
_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  4  0.0000  0.0000  0.7500  1
  Au  Au1  4  0.0000  0.4349  0.7500  1
  S  S2  8  0.1830  0.1082  0.0911  1
]