data_[Pu4Si4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.5549]
_cell_length_b [6.4269]
_cell_length_c [8.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PuSiS3]
_chemical_formula_sum '[Pu4 Si4 S12]'
_cell_volume [417.0268]
_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  0.1079  0.0294  0.2797  1
  Si  Si1  4  0.0710  0.5273  0.5033  1
  S  S2  4  0.0310  0.3910  0.7606  1
  S  S3  4  0.1712  0.8267  0.5752  1
  S  S4  4  0.1923  0.8378  0.9703  1
]