data_[Sc2In6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9402]
_cell_length_b [9.0138]
_cell_length_c [13.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc(InI2)3]
_chemical_formula_sum '[Sc2 In6 I12]'
_cell_volume [832.8230]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  In  In1  4  0.3143  0.0973  0.7747  1
  In  In2  2  0.5000  0.0000  0.5000  1
  I  I3  4  0.0873  0.0586  0.2324  1
  I  I4  4  0.2276  0.7255  0.0768  1
  I  I5  4  0.3484  0.1636  0.0452  1
]