data_[Pu4Al8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4812]
_cell_length_b [12.1283]
_cell_length_c [6.8954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pu(AlS3)2]
_chemical_formula_sum '[Pu4 Al8 S24]'
_cell_volume [939.2955]
_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
[
  Pu  Pu0  4  0.0000  0.1025  0.7500  1
  Al  Al1  8  0.1758  0.4132  0.7917  1
  S  S2  8  0.0757  0.4517  0.0638  1
  S  S3  8  0.1316  0.0547  0.1122  1
  S  S4  8  0.1475  0.2487  0.6659  1
]