data_[Ti6Al3O3]
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 [R3m]
_cell_length_a [2.9233]
_cell_length_b [2.9233]
_cell_length_c [21.2064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti2AlO]
_chemical_formula_sum '[Ti6 Al3 O3]'
_cell_volume [156.9445]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0620  1
  Ti  Ti1  3  0.0000  0.0000  0.2716  1
  Al  Al2  3  0.0000  0.0000  0.4993  1
  O  O3  3  0.0000  0.0000  0.6672  1
]