data_[Pu12C4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.4094]
_cell_length_b [6.4094]
_cell_length_c [10.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Pu3CN5]
_chemical_formula_sum '[Pu12 C4 N20]'
_cell_volume [417.6406]
_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  8  0.1842  0.3158  0.0000  1
  Pu  Pu1  4  0.0000  0.0000  0.2500  1
  C  C2  4  0.0000  0.5000  0.2500  1
  N  N3  16  0.1278  0.3722  0.3432  1
  N  N4  4  0.0000  0.0000  0.0000  1
]