data_[Ba8B20O44]
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 [P2_1/c]
_cell_length_a [6.7998]
_cell_length_b [16.6091]
_cell_length_c [8.4007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2B5O11]
_chemical_formula_sum '[Ba8 B20 O44]'
_cell_volume [910.7260]
_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  0.0981  0.0677  0.8091  1
  Ba  Ba1  4  0.4683  0.7160  0.9000  1
  B  B2  4  0.0135  0.6621  0.1228  1
  B  B3  4  0.0238  0.2421  0.1347  1
  B  B4  4  0.2678  0.1286  0.2437  1
  B  B5  4  0.3595  0.5189  0.7135  1
  B  B6  4  0.3604  0.5824  0.2086  1
  O  O7  4  0.0374  0.6897  0.9598  1
  O  O8  4  0.0757  0.7294  0.2452  1
  O  O9  4  0.1532  0.5923  0.1751  1
  O  O10  4  0.1791  0.1925  0.1167  1
  O  O11  4  0.1971  0.1384  0.3908  1
  O  O12  4  0.2193  0.0502  0.1594  1
  O  O13  4  0.2944  0.5853  0.5939  1
  O  O14  4  0.3114  0.5623  0.8476  1
  O  O15  4  0.4270  0.5049  0.2546  1
  O  O16  4  0.4342  0.1659  0.8663  1
  O  O17  4  0.4992  0.1428  0.2940  1
]