data_[Ba1Pu2I1O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0567]
_cell_length_b [4.0567]
_cell_length_c [10.0809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaPu2IO4]
_chemical_formula_sum '[Ba1 Pu2 I1 O4]'
_cell_volume [165.9016]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1
  Pu  Pu1  2  0.5000  0.5000  0.2654  1
  I  I2  1  0.0000  0.0000  0.5000  1
  O  O3  4  0.0000  0.5000  0.1834  1
]