data_[Ac12Ti6Al6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  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 [R-3m]
_cell_length_a [5.6393]
_cell_length_b [5.6393]
_cell_length_c [27.5948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac2TiAlO6]
_chemical_formula_sum '[Ac12 Ti6 Al6 O36]'
_cell_volume [759.9921]
_cell_formula_units_Z [6]
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
[
  Ac  Ac0  6  0.0000  0.0000  0.1297  1
  Ac  Ac1  6  0.0000  0.0000  0.2852  1
  Ti  Ti2  6  0.0000  0.0000  0.4079  1
  Al  Al3  3  -0.0000  -0.0000  0.5000  1
  Al  Al4  3  0.0000  0.0000  0.0000  1
  O  O5  18  0.0114  0.5057  0.1258  1
  O  O6  18  0.0155  0.5077  0.7065  1
]