data_[Ni3Au1S5]
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 [P6/mmm]
_cell_length_a [5.4554]
_cell_length_b [5.4554]
_cell_length_c [6.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ni3AuS5]
_chemical_formula_sum '[Ni3 Au1 S5]'
_cell_volume [157.1641]
_cell_formula_units_Z [1]
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  3  0.0000  0.5000  0.5000  1
  Au  Au1  1  0.0000  0.0000  0.0000  1
  S  S2  4  0.3333  0.6667  0.2481  1
  S  S3  1  0.0000  0.0000  0.5000  1
]