data_[Ba2B10O20]
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 [6.8403]
_cell_length_b [6.8950]
_cell_length_c [10.1590]
_cell_angle_alpha [93.7881]
_cell_angle_beta [92.2181]
_cell_angle_gamma [119.4643]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba(BO2)5]
_chemical_formula_sum '[Ba2 B10 O20]'
_cell_volume [414.8537]
_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  0.3526  0.6875  0.1248  1
  B  B1  2  0.0645  0.8185  0.8331  1
  B  B2  2  0.1258  0.2001  0.7881  1
  B  B3  2  0.2064  0.4111  0.5954  1
  B  B4  2  0.2509  0.1092  0.1566  1
  B  B5  2  0.3136  0.6240  0.8078  1
  O  O6  2  0.1062  0.8874  0.1667  1
  O  O7  2  0.1133  0.2109  0.6440  1
  O  O8  2  0.1252  0.6606  0.8558  1
  O  O9  2  0.1677  0.2570  0.1602  1
  O  O10  2  0.1937  0.3965  0.4498  1
  O  O11  2  0.2057  0.0373  0.8163  1
  O  O12  2  0.2867  0.4186  0.8591  1
  O  O13  2  0.2934  0.5986  0.4029  1
  O  O14  2  0.3076  0.6145  0.6644  1
  O  O15  2  0.4706  0.1760  0.1324  1
]