data_[Pu21P3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.8593]
_cell_length_b [15.8593]
_cell_length_c [10.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pu7PI12]
_chemical_formula_sum '[Pu21 P3 I36]'
_cell_volume [2355.1525]
_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  0.0471  0.8804  0.8521  1
  Pu  Pu1  3  0.0000  0.0000  0.5000  1
  P  P2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0177  0.4311  0.6633  1
  I  I4  18  0.0517  0.8699  0.3317  1
]