data_[Bi8Pd12S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [8.4482]
_cell_length_b [8.4482]
_cell_length_c [8.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Bi2Pd3S2]
_chemical_formula_sum '[Bi8 Pd12 S8]'
_cell_volume [602.9640]
_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  0.2460  0.2460  0.2460  1.0
  Pd  Pd1  12  0.0000  0.2500  0.9710  1.0
  S  S2  8  0.0276  0.4724  0.5276  1.0
]