data_[Ti3Al9O18]
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 [R3]
_cell_length_a [4.9117]
_cell_length_b [4.9117]
_cell_length_c [13.3421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiAl3O6]
_chemical_formula_sum '[Ti3 Al9 O18]'
_cell_volume [278.7519]
_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  0.8573  1.0
  Al  Al1  3  0.0000  0.0000  0.1469  1.0
  Al  Al2  3  0.0000  0.0000  0.3513  1.0
  Al  Al3  3  0.0000  0.0000  0.6495  1.0
  O  O4  9  0.0056  0.6894  0.7470  1.0
  O  O5  9  0.0250  0.3079  0.2513  1.0
]