data_[Ba4Pu4Nb4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pu  1.2800  1.7500  0.9675
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3251]
_cell_length_b [3.7067]
_cell_length_c [7.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaPuNbN3]
_chemical_formula_sum '[Ba4 Pu4 Nb4 N12]'
_cell_volume [424.4096]
_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
[
  Ba  Ba0  4  0.1490  0.5000  0.0738  1
  Pu  Pu1  4  0.1643  0.5000  0.5463  1
  Nb  Nb2  4  0.0163  0.0000  0.6983  1
  N  N3  4  0.0180  0.5000  0.2452  1
  N  N4  4  0.1475  0.0000  0.7693  1
  N  N5  4  0.1880  0.0000  0.3894  1
]