data_[Pu4U4S12]
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 [Pnma]
_cell_length_a [7.3581]
_cell_length_b [3.9124]
_cell_length_c [14.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PuUS3]
_chemical_formula_sum '[Pu4 U4 S12]'
_cell_volume [429.4645]
_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  0.1111  0.2500  0.7891  1
  U  U1  4  0.2414  0.7500  0.5413  1
  S  S2  4  0.0074  0.2500  0.6022  1
  S  S3  4  0.1244  0.7500  0.9307  1
  S  S4  4  0.1665  0.2500  0.2199  1
]