data_AlI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.36
_cell_length_b   6.97
_cell_length_c   12.91
_cell_angle_alpha   90.0
_cell_angle_beta   108.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlI3
_chemical_formula_sum   'Al4 I12'
_cell_volume   882.72
_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
  Al  Al0  1  0.53  0.91  0.67  1.0
  Al  Al1  1  0.66  0.43  0.68  1.0
  Al  Al2  1  0.71  0.05  0.56  1.0
  Al  Al3  1  0.59  0.53  0.56  1.0
  I  I4  1  0.78  0.4  0.79  1.0
  I  I5  1  0.41  0.89  0.56  1.0
  I  I6  1  0.47  0.56  0.44  1.0
  I  I7  1  0.83  0.08  0.68  1.0
  I  I8  1  0.01  0.39  0.54  1.0
  I  I9  1  0.29  0.9  0.58  1.0
  I  I10  1  0.23  0.58  0.7  1.0
  I  I11  1  0.96  0.06  0.66  1.0
  I  I12  1  0.88  0.43  0.3  1.0
  I  I13  1  0.42  0.91  0.82  1.0
  I  I14  1  0.36  0.54  0.94  1.0
  I  I15  1  0.83  0.05  0.42  1.0

data_AlI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.97
_cell_length_b   10.36
_cell_length_c   12.91
_cell_angle_alpha   108.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlI3
_chemical_formula_sum   'Al4 I12'
_cell_volume   882.72
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Al  Al0  2  0.07  0.09  0.94  1.0
  Al  Al1  2  0.45  0.04  0.06  1.0
  I  I2  2  0.07  0.21  0.8  1.0
  I  I3  2  0.08  0.33  0.04  1.0
  I  I4  2  0.1  0.21  0.06  1.0
  I  I5  2  0.4  0.39  0.92  1.0
  I  I6  2  0.42  0.16  0.18  1.0
  I  I7  2  0.45  0.26  0.68  1.0

Al Al Al Al I I I I I I I I I I I I
AlI3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aluminum monoiodide molecules and one AlI5 cluster. In the AlI5 cluster, Al(1) is bonded in a distorted single-bond geometry to one I(2) and one I(6) atom. The Al(1)-I(2) bond length is 1.59 Å. The Al(1)-I(6) bond length is 2.55 Å. There are five inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to one Al(1) and one I(4) atom. The I(2)-I(4) bond length is 1.33 Å. In the second I site, I(3) is bonded in a 4-coordinate geometry to one I(3), one I(4), one I(5), and one I(6) atom. The I(3)-I(3) bond length is 2.89 Å. The I(3)-I(4) bond length is 2.88 Å. The I(3)-I(5) bond length is 3.00 Å. The I(3)-I(6) bond length is 3.07 Å. In the third I site, I(4) is bonded in a distorted single-bond geometry to one I(2) and one I(3) atom. In the fourth I site, I(5) is bonded in a 2-coordinate geometry to one I(3) and one I(6) atom. The I(5)-I(6) bond length is 3.16 Å. In the fifth I site, I(6) is bonded in a single-bond geometry to one Al(1), one I(3), and one I(5) atom.