data_[Ba8Sc8H8O16]
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
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2820]
_cell_length_b [11.7385]
_cell_length_c [5.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaScHO2]
_chemical_formula_sum '[Ba8 Sc8 H8 O16]'
_cell_volume [571.6208]
_cell_formula_units_Z [8]
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  0.0000  0.1247  0.2500  1
  Ba  Ba1  4  0.0000  0.3712  0.7500  1
  Sc  Sc2  8  0.2426  0.1174  0.7666  1
  H  H3  4  0.0000  0.3581  0.2500  1
  H  H4  4  0.2500  0.2500  0.5000  1
  O  O5  8  0.2285  0.4898  0.5108  1
  O  O6  4  0.0000  0.1202  0.7500  1
  O  O7  4  0.2500  0.2500  0.0000  1
]