data_[Ba1Ti4O8]
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 [P-31m]
_cell_length_a [5.7632]
_cell_length_b [5.7632]
_cell_length_c [8.4312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [BaTi4O8]
_chemical_formula_sum '[Ba1 Ti4 O8]'
_cell_volume [242.5231]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.3333  0.6667  0.7793  1
  O  O2  6  0.0000  0.3645  0.2609  1
  O  O3  2  0.3333  0.6667  0.0000  1
]