data_[Ba2Pu2Ni2N6]
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
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5376]
_cell_length_b [3.5480]
_cell_length_c [7.6907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaPuNiN3]
_chemical_formula_sum '[Ba2 Pu2 Ni2 N6]'
_cell_volume [197.6318]
_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
[
  Ba  Ba0  2  0.2056  0.7500  0.2385  1
  Pu  Pu1  2  0.3281  0.2500  0.8441  1
  Ni  Ni2  2  0.0734  0.7500  0.5975  1
  N  N3  2  0.1523  0.7500  0.8617  1
  N  N4  2  0.1751  0.2500  0.5522  1
  N  N5  2  0.4663  0.2500  0.1359  1
]