data_[Tb4Pu8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.3207]
_cell_length_b [8.6121]
_cell_length_c [15.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [TbPu2S5]
_chemical_formula_sum '[Tb4 Pu8 S20]'
_cell_volume [700.1075]
_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
[
  Tb  Tb0  4  0.0000  0.0000  0.0000  1
  Pu  Pu1  8  0.0000  0.0000  0.3225  1
  S  S2  16  0.0000  0.1644  0.1579  1
  S  S3  4  0.0000  0.0000  0.5000  1
]