data_[Pu1Nb1O3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0193]
_cell_length_b [3.0193]
_cell_length_c [3.2333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [PuNbO3]
_chemical_formula_sum '[Pu1 Nb1 O3]'
_cell_volume [29.4750]
_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
[
  Pu  Pu0  1  0.5000  0.5000  0.2272  1
  Nb  Nb1  1  0.0000  0.0000  0.0200  1
  O  O2  2  0.0000  0.5000  0.7040  1
  O  O3  1  0.0000  0.0000  0.2448  1
]