data_[Pu3Ti1Al2O9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.3977]
_cell_length_b [5.3977]
_cell_length_c [6.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pu3TiAl2O9]
_chemical_formula_sum '[Pu3 Ti1 Al2 O9]'
_cell_volume [167.2346]
_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  2  0.3333  0.6667  0.6715  1
  Pu  Pu1  1  0.0000  0.0000  0.0000  1
  Ti  Ti2  1  0.0000  0.0000  0.5000  1
  Al  Al3  2  0.3333  0.6667  0.1599  1
  O  O4  6  0.1700  0.3399  0.3279  1
  O  O5  3  0.0000  0.5000  0.0000  1
]