data_[Pu4Hf4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3244]
_cell_length_b [3.7375]
_cell_length_c [13.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PuHfS3]
_chemical_formula_sum '[Pu4 Hf4 S12]'
_cell_volume [412.8635]
_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  0.0560  0.7500  0.3228  1
  Hf  Hf1  4  0.1739  0.2500  0.0530  1
  S  S2  4  0.0160  0.2500  0.8881  1
  S  S3  4  0.1528  0.2500  0.4809  1
  S  S4  4  0.2036  0.7500  0.7228  1
]