data_[Ba4B20O34]
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 [P-1]
_cell_length_a [6.6824]
_cell_length_b [9.7528]
_cell_length_c [9.9569]
_cell_angle_alpha [77.2822]
_cell_angle_beta [83.1609]
_cell_angle_gamma [73.6839]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2B10O17]
_chemical_formula_sum '[Ba4 B20 O34]'
_cell_volume [606.3651]
_cell_formula_units_Z [2]
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  2  0.2469  0.9796  0.2235  1
  Ba  Ba1  2  0.2776  0.5256  0.2955  1
  B  B2  2  0.0144  0.2686  0.4817  1
  B  B3  2  0.1432  0.7571  0.0248  1
  B  B4  2  0.1969  0.6107  0.7213  1
  B  B5  2  0.2245  0.1938  0.8699  1
  B  B6  2  0.2481  0.0071  0.5432  1
  B  B7  2  0.2554  0.8904  0.7988  1
  B  B8  2  0.2578  0.4935  0.9740  1
  B  B9  2  0.2945  0.2987  0.6177  1
  B  B10  2  0.3600  0.7470  0.5178  1
  B  B11  2  0.4811  0.2300  0.0291  1
  O  O12  2  0.0187  0.6314  0.6576  1
  O  O13  2  0.0219  0.1886  0.8715  1
  O  O14  2  0.1000  0.3390  0.5697  1
  O  O15  2  0.1046  0.8383  0.8835  1
  O  O16  2  0.1421  0.6043  0.0362  1
  O  O17  2  0.1623  0.1322  0.4533  1
  O  O18  2  0.1796  0.9881  0.6802  1
  O  O19  2  0.1822  0.7478  0.4475  1
  O  O20  2  0.2544  0.4990  0.8343  1
  O  O21  2  0.3258  0.1666  0.9877  1
  O  O22  2  0.3392  0.7679  0.0699  1
  O  O23  2  0.3439  0.6851  0.6666  1
  O  O24  2  0.3449  0.2172  0.7467  1
  O  O25  2  0.3733  0.3752  0.0587  1
  O  O26  2  0.3871  0.8960  0.4896  1
  O  O27  2  0.4496  0.3494  0.5372  1
  O  O28  2  0.4525  0.8678  0.8363  1
]