data_[Pu8Tl6S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6649]
_cell_length_b [11.7547]
_cell_length_c [8.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu4Tl3S8]
_chemical_formula_sum '[Pu8 Tl6 S16]'
_cell_volume [817.4882]
_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  0.2500  0.2500  0.0000  1
  Pu  Pu1  2  0.0000  0.0000  0.0000  1
  Pu  Pu2  2  0.0000  0.0000  0.5000  1
  Tl  Tl3  4  0.2500  0.2500  0.5000  1
  Tl  Tl4  2  0.0000  0.5000  0.5000  1
  S  S5  4  0.0000  0.2312  0.0000  1
  S  S6  4  0.0000  0.2324  0.5000  1
  S  S7  4  0.2057  0.0000  0.4511  1
  S  S8  4  0.2234  0.0000  0.9707  1
]