data_[Pu4Se1S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9059]
_cell_length_b [3.9059]
_cell_length_c [14.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pu4SeS3]
_chemical_formula_sum '[Pu4 Se1 S3]'
_cell_volume [185.3273]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.3780  1
  Pu  Pu1  2  0.3333  0.6667  0.8654  1
  Se  Se2  1  0.0000  0.0000  0.0000  1
  S  S3  2  0.0000  0.0000  0.2552  1
  S  S4  1  0.0000  0.0000  0.5000  1
]