data_[Pu21Sb3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.1586]
_cell_length_b [16.1586]
_cell_length_c [10.9234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pu7SbI12]
_chemical_formula_sum '[Pu21 Sb3 I36]'
_cell_volume [2470.0079]
_cell_formula_units_Z [3]
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  18  0.0512  0.1767  0.8366  1
  Pu  Pu1  3  0.0000  0.0000  0.5000  1
  Sb  Sb2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0239  0.5885  0.6658  1
  I  I4  18  0.0523  0.1807  0.3349  1
]