data_[Pu2Ta2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [5.2418]
_cell_length_b [4.9631]
_cell_length_c [5.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [PuTaN4]
_chemical_formula_sum '[Pu2 Ta2 N8]'
_cell_volume [150.9094]
_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  2  0.5000  0.0000  0.8447  1
  Ta  Ta1  2  0.0000  0.0000  0.1855  1
  N  N2  4  0.1770  0.7205  0.3861  1
  N  N3  4  0.3117  0.2284  0.0988  1
]