data_AlI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   5.77
_cell_length_c   28.94
_cell_angle_alpha   90.0
_cell_angle_beta   109.55
_cell_angle_gamma   89.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlI3
_chemical_formula_sum   'Al2 I6'
_cell_volume   1521.66
_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
  Al  Al0  1  0.8  0.51  0.2  1.0
  Al  Al1  1  0.2  0.49  0.24  1.0
  I  I2  1  0.66  0.27  0.13  1.0
  I  I3  1  0.0  0.26  0.27  1.0
  I  I4  1  0.67  0.76  0.25  1.0
  I  I5  1  0.33  0.24  0.2  1.0
  I  I6  1  1.0  0.74  0.17  1.0
  I  I7  1  0.34  0.73  0.31  1.0

Al Al I I I I I I 0 2 o o o 0 4 o o o 0 3 + o o 0 6 o o o 1 3 o o o 1 6 - o o 1 5 o o o 1 7 o o o 
data_AlI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.77
_cell_length_b   9.67
_cell_length_c   27.28
_cell_angle_alpha   90.04
_cell_angle_beta   90.3
_cell_angle_gamma   90.85
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlI3
_chemical_formula_sum   'Al2 I6'
_cell_volume   1521.66
_cell_formula_units_Z   2
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  0.49  0.32  0.98  1.0
  I  I1  2  0.24  0.15  0.02  1.0
  I  I2  2  0.26  0.55  0.95  1.0
  I  I3  2  0.27  0.75  0.09  1.0
