data_[Pu4Ni4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3847]
_cell_length_b [3.6805]
_cell_length_c [12.6563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PuNiS3]
_chemical_formula_sum '[Pu4 Ni4 S12]'
_cell_volume [343.9883]
_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  0.1132  0.7500  0.3285  1
  Ni  Ni1  4  0.1675  0.2500  0.0518  1
  S  S2  4  0.0066  0.2500  0.8950  1
  S  S3  4  0.1524  0.2500  0.4982  1
  S  S4  4  0.1773  0.7500  0.7111  1
]