data_[Ba12B4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.3292]
_cell_length_b [7.3292]
_cell_length_c [10.9201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3BO5]
_chemical_formula_sum '[Ba12 B4 O20]'
_cell_volume [586.5900]
_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  8  0.1806  0.6806  0.5000  1.0
  Ba  Ba1  4  0.0000  0.0000  0.2500  1.0
  B  B2  4  0.0000  0.5000  0.2500  1.0
  O  O3  16  0.1154  0.3846  0.3330  1.0
  O  O4  4  0.0000  0.0000  0.0000  1.0
]