data_[Pu6P4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1420]
_cell_length_b [4.0520]
_cell_length_c [6.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu3(PS)2]
_chemical_formula_sum '[Pu6 P4 S4]'
_cell_volume [355.9668]
_cell_formula_units_Z [2]
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  0.2201  0.5000  0.2167  1
  Pu  Pu1  2  0.0000  0.0000  0.5000  1
  P  P2  4  0.1427  0.5000  0.5200  1
  S  S3  4  0.1274  0.0000  0.9373  1
]