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 [C2/m]
_cell_length_a [9.3384]
_cell_length_b [5.3886]
_cell_length_c [5.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2TiAlO6]
_chemical_formula_sum '[Ca4 Ti2 Al2 O12]'
_cell_volume [221.4109]
_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  0.2493  0.5000  0.7540  1.0
  Ti  Ti1  2  0.0000  0.5000  0.0000  1.0
  Al  Al2  2  0.0000  0.0000  0.5000  1.0
  O  O3  8  0.0312  0.2458  0.7773  1.0
  O  O4  4  0.2462  0.0000  0.6855  1.0
]