data_[Al4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0587]
_cell_length_b [12.2261]
_cell_length_c [7.9353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlI3]
_chemical_formula_sum '[Al4 I12]'
_cell_volume [658.8049]
_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  4  0.0000  0.1666  0.5000  1.0
  I  I1  8  0.2435  0.3209  0.7099  1.0
  I  I2  4  0.2062  0.0000  0.7101  1.0
]