data_[Ca4Ti2Al2O12]
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 [P2_1/c]
_cell_length_a [5.3795]
_cell_length_b [5.4080]
_cell_length_c [9.3282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2TiAlO6]
_chemical_formula_sum '[Ca4 Ti2 Al2 O12]'
_cell_volume [221.5990]
_cell_formula_units_Z [2]
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  0.2538  0.5260  0.7495  1.0
  Ti  Ti1  2  0.5000  0.0000  0.0000  1.0
  Al  Al2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1907  0.5104  0.2461  1.0
  O  O4  4  0.2442  0.2241  0.0286  1.0
  O  O5  4  0.3050  0.7166  0.0284  1.0
]