data_[Sc12Al4O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.3434]
_cell_length_b [10.4947]
_cell_length_c [5.1119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc3AlO6]
_chemical_formula_sum '[Sc12 Al4 O24]'
_cell_volume [447.6052]
_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
[
  Sc  Sc0  8  0.1923  0.1038  0.9799  1.0
  Sc  Sc1  4  0.0000  0.3999  0.9234  1.0
  Al  Al2  4  0.0000  0.1975  0.5086  1.0
  O  O3  8  0.1595  0.2697  0.6865  1.0
  O  O4  8  0.1618  0.4776  0.2020  1.0
  O  O5  4  0.0000  0.0426  0.6526  1.0
  O  O6  4  0.0000  0.2136  0.1640  1.0
]