data_[K4Pu4Hf2S12]
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
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8800]
_cell_length_b [11.7945]
_cell_length_c [7.8461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Pu2HfS6]
_chemical_formula_sum '[K4 Pu4 Hf2 S12]'
_cell_volume [608.5206]
_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  4  0.0000  0.1692  0.0000  1
  Pu  Pu1  4  0.0000  0.3340  0.5000  1
  Hf  Hf2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.2218  0.1574  0.6925  1
  S  S4  4  0.2456  0.0000  0.3076  1
]