data_[Ba8Sc8B16O44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0355]
_cell_length_b [9.3421]
_cell_length_c [6.3006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Sc2B4O11]
_chemical_formula_sum '[Ba8 Sc8 B16 O44]'
_cell_volume [927.7897]
_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  0.1373  0.3353  0.4255  1
  Sc  Sc1  4  0.0000  0.0000  0.0000  1
  Sc  Sc2  4  0.2500  0.2500  0.0000  1
  B  B3  8  0.0510  0.3319  0.9126  1
  B  B4  8  0.1703  0.0007  0.2548  1
  O  O5  8  0.0102  0.2256  0.9990  1
  O  O6  8  0.0878  0.0149  0.2975  1
  O  O7  8  0.1335  0.3711  0.9800  1
  O  O8  8  0.2014  0.1327  0.7284  1
  O  O9  8  0.2172  0.1207  0.2394  1
  O  O10  4  0.0000  0.4201  0.7500  1
]