data_AlI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   147.34
_cell_angle_beta   147.34
_cell_angle_gamma   46.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlI3
_chemical_formula_sum   'Al1 I3'
_cell_volume   154.32
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  I  I1  1  0.0  0.0  0.43  1.0
  I  I2  1  0.0  0.28  0.72  1.0
  I  I3  1  0.28  0.0  0.72  1.0

data_AlI3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   113.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlI3
_chemical_formula_sum   'Al2 I6'
_cell_volume   308.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  I  I1  4  0.08  0.36  0.44  1.0
  I  I2  2  0.43  0.0  0.43  1.0

Al I I I
Al I I I 0 2 o o - 0 2 o o o 0 2 o - - 0 0 + o + 0 0 o + + 0 3 - o - 0 3 o o - 0 3 o o o 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 o o o 1 3 o o o 