data_[Sc12O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3935]
_cell_length_b [3.2143]
_cell_length_c [8.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc12 O18]'
_cell_volume [340.6188]
_cell_formula_units_Z [6]
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
[
  Sc  Sc0  4  0.0308  0.0000  0.8160  1.0
  Sc  Sc1  4  0.1363  0.5000  0.4872  1.0
  Sc  Sc2  4  0.1920  0.5000  0.1363  1.0
  O  O3  4  0.0342  0.5000  0.6590  1.0
  O  O4  4  0.1256  0.0000  0.2794  1.0
  O  O5  4  0.1737  0.0000  0.9649  1.0
  O  O6  4  0.2100  0.0000  0.6212  1.0
  O  O7  2  0.0000  0.5000  0.0000  1.0
]