data_[Pr6Pu2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.3844]
_cell_length_b [4.1214]
_cell_length_c [11.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr3PuS6]
_chemical_formula_sum '[Pr6 Pu2 S12]'
_cell_volume [519.9310]
_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
[
  Pr  Pr0  2  0.1603  0.2500  0.0815  1
  Pr  Pr1  2  0.3185  0.7500  0.4939  1
  Pr  Pr2  2  0.4236  0.2500  0.8312  1
  Pu  Pu3  2  0.0438  0.2500  0.6802  1
  S  S4  2  0.0834  0.7500  0.8983  1
  S  S5  2  0.1070  0.2500  0.4580  1
  S  S6  2  0.1829  0.7500  0.2498  1
  S  S7  2  0.2453  0.7500  0.7176  1
  S  S8  2  0.4057  0.2500  0.0714  1
  S  S9  2  0.4763  0.2500  0.6123  1
]