data_[Sc8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8301]
_cell_length_b [3.8844]
_cell_length_c [10.9613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2I3]
_chemical_formula_sum '[Sc8 I12]'
_cell_volume [783.9668]
_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  0.0688  0.5000  0.9718  1.0
  Sc  Sc1  4  0.0699  0.0000  0.2288  1.0
  I  I2  4  0.0731  0.0000  0.7629  1.0
  I  I3  4  0.1314  0.5000  0.4350  1.0
  I  I4  4  0.1854  0.0000  0.1329  1.0
]