data_[Ca4Ti8O24]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0353]
_cell_length_b [8.9610]
_cell_length_c [5.2257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTi2O6]
_chemical_formula_sum '[Ca4 Ti8 O24]'
_cell_volume [469.9220]
_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  0.2497  0.5032  0.0064  1
  Ti  Ti1  4  0.0170  0.1720  0.0002  1
  Ti  Ti2  4  0.4865  0.6621  0.5103  1
  O  O3  4  0.0953  0.6753  0.1890  1
  O  O4  4  0.1020  0.5039  0.6473  1
  O  O5  4  0.1165  0.1829  0.6868  1
  O  O6  4  0.3920  0.0015  0.8683  1
  O  O7  4  0.3938  0.6812  0.8287  1
  O  O8  4  0.3979  0.1774  0.3183  1
]