data_[Ba3Ti3B2O12]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.8892]
_cell_length_b [8.8892]
_cell_length_c [3.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba3Ti3(BO6)2]
_chemical_formula_sum '[Ba3 Ti3 B2 O12]'
_cell_volume [263.9583]
_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  3  0.0000  0.4043  0.5000  1.0
  Ti  Ti1  3  0.0000  0.7654  0.0000  1.0
  B  B2  2  0.3333  0.6667  0.0000  1.0
  O  O3  6  0.1851  0.6794  0.0000  1.0
  O  O4  3  0.0000  0.1846  0.0000  1.0
  O  O5  3  0.0000  0.7364  0.5000  1.0
]