data_[Ce4Pu6Th2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pu  1.2800  1.7500  0.9675
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3920]
_cell_length_b [3.9836]
_cell_length_c [7.9931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Pu3ThS6]
_chemical_formula_sum '[Ce4 Pu6 Th2 S12]'
_cell_volume [538.7009]
_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
[
  Ce  Ce0  4  0.1663  0.0000  0.3326  1
  Pu  Pu1  4  0.1667  0.0000  0.8330  1
  Pu  Pu2  2  0.0000  0.5000  0.5000  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  S  S4  4  0.0021  0.0000  0.7433  1
  S  S5  4  0.1650  0.5000  0.5881  1
  S  S6  4  0.1692  0.5000  0.0785  1
]