data_[Sc12Al4O4]
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 [Cmmm]
_cell_length_a [6.1905]
_cell_length_b [12.9163]
_cell_length_c [4.3019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sc3AlO]
_chemical_formula_sum '[Sc12 Al4 O4]'
_cell_volume [343.9743]
_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  4  0.0000  0.3697  0.0000  1.0
  Sc  Sc1  4  0.2485  0.5000  0.5000  1.0
  Sc  Sc2  4  0.2500  0.2500  0.5000  1.0
  Al  Al3  4  0.0000  0.1278  0.0000  1.0
  O  O4  4  0.0000  0.3730  0.5000  1.0
]