data_[Pu6Hf4Ti2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6800]
_cell_length_b [9.8411]
_cell_length_c [5.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu3Hf2TiN6]
_chemical_formula_sum '[Pu6 Hf4 Ti2 N12]'
_cell_volume [307.1615]
_cell_formula_units_Z [2]
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  0.0000  0.1652  0.5000  1
  Pu  Pu1  2  0.0000  0.5000  0.5000  1
  Hf  Hf2  4  0.0000  0.3331  0.0000  1
  Ti  Ti3  2  0.0000  0.0000  0.0000  1
  N  N4  8  0.2391  0.1650  0.2222  1
  N  N5  4  0.2440  0.5000  0.2217  1
]