data_[Ti12Al8O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P4_132]
_cell_length_a [6.9181]
_cell_length_b [6.9181]
_cell_length_c [6.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Ti3Al2O]
_chemical_formula_sum '[Ti12 Al8 O4]'
_cell_volume [331.1059]
_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
[
  Ti  Ti0  12  0.0419  0.8750  0.7081  1
  Al  Al1  8  0.0712  0.0712  0.0712  1
  O  O2  4  0.1250  0.6250  0.8750  1
]