data_[K2Pu2Si2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P2_1/m]
_cell_length_a [6.5095]
_cell_length_b [6.5696]
_cell_length_c [8.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KPuSiS4]
_chemical_formula_sum '[K2 Pu2 Si2 S8]'
_cell_volume [358.2113]
_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
[
  K  K0  2  0.2698  0.2500  0.0650  1
  Pu  Pu1  2  0.2303  0.2500  0.5530  1
  Si  Si2  2  0.2202  0.7500  0.3244  1
  S  S3  4  0.0032  0.0021  0.2861  1
  S  S4  2  0.4108  0.7500  0.5678  1
  S  S5  2  0.4136  0.7500  0.1687  1
]