data_[Ba4Ti4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2928]
_cell_length_b [3.8597]
_cell_length_c [6.7265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba4 Ti4 O12]'
_cell_volume [341.4133]
_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
[
  Ba  Ba0  4  0.1057  0.5000  0.2846  1.0
  Ti  Ti1  4  0.1661  0.0000  0.8395  1.0
  O  O2  4  0.0380  0.0000  0.8260  1.0
  O  O3  4  0.1776  0.0000  0.5832  1.0
  O  O4  4  0.1895  0.5000  0.9330  1.0
]