data_[K2Ba2Pu2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [7.9075]
_cell_length_b [7.9075]
_cell_length_c [15.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [KBaPuI6]
_chemical_formula_sum '[K2 Ba2 Pu2 I12]'
_cell_volume [954.9749]
_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  0.0000  0.0000  0.6669  1
  Ba  Ba1  2  0.0000  0.0000  0.9990  1
  Pu  Pu2  2  0.0000  0.0000  0.3332  1
  I  I3  4  0.1855  0.8145  0.1813  1
  I  I4  4  0.1901  0.8099  0.4824  1
  I  I5  4  0.2206  0.7794  0.8367  1
]