data_[Al2I2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4374]
_cell_length_b [12.0405]
_cell_length_c [7.5648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AlICl6]
_chemical_formula_sum '[Al2 I2 Cl12]'
_cell_volume [575.7073]
_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  2  0.4126  0.0929  0.5040  1.0
  I  I1  2  0.0066  0.2413  0.7984  1.0
  Cl  Cl2  2  0.2386  0.3521  0.0051  1.0
  Cl  Cl3  2  0.2437  0.6150  0.4857  1.0
  Cl  Cl4  2  0.2449  0.7157  0.0154  1.0
  Cl  Cl5  2  0.2867  0.0430  0.2365  1.0
  Cl  Cl6  2  0.2879  0.2603  0.5524  1.0
  Cl  Cl7  2  0.3551  0.9833  0.7089  1.0
]