data_[Pu5I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [11.5148]
_cell_length_b [11.5148]
_cell_length_c [18.1063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Pu5I8]
_chemical_formula_sum '[Pu5 I8]'
_cell_volume [2079.0734]
_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
[
  Pu  Pu0  3  0.0000  0.5000  0.5231  1
  Pu  Pu1  2  0.3333  0.6667  0.4496  1
  I  I2  6  0.1829  0.3659  0.4649  1
  I  I3  2  0.3333  0.6667  0.6211  1
]