data_[Ba4Pu16S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0507]
_cell_length_b [13.2486]
_cell_length_c [20.5586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(Pu2S3)2]
_chemical_formula_sum '[Ba4 Pu16 S24]'
_cell_volume [1103.2943]
_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
[
  Ba  Ba0  4  0.0000  0.3417  0.7500  1
  Pu  Pu1  8  0.0000  0.1355  0.0403  1
  Pu  Pu2  8  0.0000  0.4028  0.1272  1
  S  S3  8  0.0000  0.0357  0.1571  1
  S  S4  8  0.0000  0.2322  0.5826  1
  S  S5  4  0.0000  0.3351  0.2500  1
  S  S6  4  0.0000  0.5000  0.0000  1
]