data_[Pu2U4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4709]
_cell_length_b [5.0761]
_cell_length_c [8.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu(US3)2]
_chemical_formula_sum '[Pu2 U4 S12]'
_cell_volume [481.0791]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1
  U  U1  4  0.1817  0.0000  0.1074  1
  S  S2  4  0.0388  0.0000  0.2206  1
  S  S3  4  0.1283  0.5000  0.5535  1
  S  S4  4  0.2462  0.5000  0.1258  1
]