data_[Ca4Ti4Al8O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [C2/c]
_cell_length_a [8.8113]
_cell_length_b [10.7880]
_cell_length_c [6.0151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTiAl2O6]
_chemical_formula_sum '[Ca4 Ti4 Al8 O24]'
_cell_volume [515.4873]
_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
[
  Ca  Ca0  4  0.0000  0.1069  0.7500  1.0
  Ti  Ti1  4  0.0000  0.1949  0.2500  1.0
  Al  Al2  8  0.1292  0.4265  0.6710  1.0
  O  O3  8  0.0976  0.2670  0.5564  1.0
  O  O4  8  0.1188  0.4504  0.9622  1.0
  O  O5  8  0.1334  0.0820  0.1895  1.0
]