data_[Pu4Th4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Th  1.3000  1.8000  1.0800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6089]
_cell_length_b [5.7101]
_cell_length_c [7.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PuThN3]
_chemical_formula_sum '[Pu4 Th4 N12]'
_cell_volume [307.6461]
_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  4  0.0999  0.2428  0.1253  1
  Th  Th1  4  0.3647  0.7232  0.8439  1
  N  N2  4  0.0817  0.0473  0.3710  1
  N  N3  4  0.1742  0.5790  0.5192  1
  N  N4  4  0.4433  0.1866  0.3395  1
]