data_[Pu24Bi40Se96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.2055]
_cell_length_b [17.2055]
_cell_length_c [17.2055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pu3Bi5Se12]
_chemical_formula_sum '[Pu24 Bi40 Se96]'
_cell_volume [5093.3415]
_cell_formula_units_Z [8]
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
[
  Pu  Pu0  24  0.0000  0.2500  0.1250  1
  Bi  Bi1  24  0.0000  0.2500  0.3750  1
  Bi  Bi2  16  0.0000  0.0000  0.0000  1
  Se  Se3  96  0.0144  0.0709  0.6543  1
]