data_[Ba3Pu1B2N6]
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
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7540]
_cell_length_b [5.7540]
_cell_length_c [6.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Pu(BN3)2]
_chemical_formula_sum '[Ba3 Pu1 B2 N6]'
_cell_volume [200.3904]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.7010  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Pu  Pu2  1  0.0000  0.0000  0.5000  1
  B  B3  2  0.3333  0.6667  0.2983  1
  N  N4  6  0.1843  0.3685  0.3113  1
]