data_[Ca4Ti4O8]
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/m]
_cell_length_a [8.2873]
_cell_length_b [3.1044]
_cell_length_c [8.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTiO2]
_chemical_formula_sum '[Ca4 Ti4 O8]'
_cell_volume [217.6136]
_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  2  0.0687  0.2500  0.7529  1
  Ca  Ca1  2  0.3183  0.2500  0.4703  1
  Ti  Ti2  2  0.2867  0.7500  0.1321  1
  Ti  Ti3  2  0.4249  0.7500  0.8298  1
  O  O4  2  0.1554  0.2500  0.2305  1
  O  O5  2  0.2123  0.7500  0.9213  1
  O  O6  2  0.2149  0.7500  0.6171  1
  O  O7  2  0.4731  0.7500  0.3131  1
]