data_[Cs8Pu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2126]
_cell_length_b [13.2623]
_cell_length_c [7.1737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2PuS3]
_chemical_formula_sum '[Cs8 Pu4 S12]'
_cell_volume [785.4477]
_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
[
  Cs  Cs0  4  0.0000  0.0706  0.2500  1
  Cs  Cs1  4  0.0000  0.2280  0.7500  1
  Pu  Pu2  4  0.0000  0.4131  0.2500  1
  S  S3  8  0.1614  0.4395  0.0225  1
  S  S4  4  0.2500  0.2500  0.5000  1
]