data_[Pu18I6N18]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6790]
_cell_length_b [6.6790]
_cell_length_c [23.5680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pu3IN3]
_chemical_formula_sum '[Pu18 I6 N18]'
_cell_volume [910.5018]
_cell_formula_units_Z [6]
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  0.0007  0.3369  0.8903  1
  I  I1  6  0.0000  0.0000  0.3333  1
  N  N2  18  0.0013  0.3361  0.7953  1
]