data_[Ba8Sc8O20]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4776]
_cell_length_b [8.4183]
_cell_length_c [8.2749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Sc2O5]
_chemical_formula_sum '[Ba8 Sc8 O20]'
_cell_volume [659.8670]
_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  0.2379  0.0490  0.3124  1.0
  Sc  Sc1  8  0.0324  0.2675  0.0186  1.0
  O  O2  8  0.1197  0.1558  0.5939  1.0
  O  O3  4  0.0000  0.2179  0.2500  1.0
  O  O4  4  0.0000  0.5000  0.0000  1.0
  O  O5  4  0.2500  0.2500  0.0000  1.0
]