data_[Pu4In12I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [10.1170]
_cell_length_b [12.4827]
_cell_length_c [16.0687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Pu(InI2)3]
_chemical_formula_sum '[Pu4 In12 I24]'
_cell_volume [2029.2787]
_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
[
  Pu  Pu0  4  0.0000  0.0000  0.0000  1
  In  In1  8  0.2500  0.2500  0.2500  1
  In  In2  4  0.0000  0.0000  0.5000  1
  I  I3  16  0.2261  0.0000  0.1325  1
  I  I4  8  0.0000  0.2421  0.0000  1
]