data_[Bi4Pt4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.8872]
_cell_length_b [7.8872]
_cell_length_c [3.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Bi2Pt2S]
_chemical_formula_sum '[Bi4 Pt4 S2]'
_cell_volume [227.0668]
_cell_formula_units_Z [2]
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
[
  Bi  Bi0  4  0.1853  0.3147  0.0000  1
  Pt  Pt1  4  0.1196  0.6196  0.5000  1
  S  S2  2  0.0000  0.0000  0.0000  1
]