data_[Bi8Pt12Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [8.6674]
_cell_length_b [8.6674]
_cell_length_c [8.6674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Bi2Pt3Se2]
_chemical_formula_sum '[Bi8 Pt12 Se8]'
_cell_volume [651.1250]
_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
[
  Bi  Bi0  8  0.2339  0.2339  0.2339  1.0
  Pt  Pt1  12  0.0000  0.2500  0.9552  1.0
  Se  Se2  8  0.0323  0.4677  0.5323  1.0
]