data_[Pu4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2915]
_cell_length_b [5.1398]
_cell_length_c [8.3350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuPbS3]
_chemical_formula_sum '[Pu4 Pb4 S12]'
_cell_volume [561.4506]
_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  0.1344  0.0000  0.9161  1
  Pb  Pb1  4  0.1304  0.5000  0.3905  1
  S  S2  4  0.0648  0.0000  0.1972  1
  S  S3  4  0.1669  0.5000  0.9476  1
  S  S4  4  0.1685  0.0000  0.6064  1
]