data_[K8Pu4Sb4S20]
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
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2575]
_cell_length_b [16.8594]
_cell_length_c [14.3647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2PuSbS5]
_chemical_formula_sum '[K8 Pu4 Sb4 S20]'
_cell_volume [1031.0798]
_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
[
  K  K0  4  0.0000  0.1018  0.6819  1
  K  K1  4  0.0000  0.1522  0.3069  1
  Pu  Pu2  4  0.0000  0.2148  0.0256  1
  Sb  Sb3  4  0.0000  0.4804  0.4445  1
  S  S4  4  0.0000  0.0497  0.0381  1
  S  S5  4  0.0000  0.2841  0.6403  1
  S  S6  4  0.0000  0.3217  0.4095  1
  S  S7  4  0.0000  0.3679  0.9934  1
  S  S8  4  0.0000  0.4887  0.7839  1
]