data_[Al2In2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [8.3820]
_cell_length_b [8.4200]
_cell_length_c [11.8582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [AlInI4]
_chemical_formula_sum '[Al2 In2 I8]'
_cell_volume [836.9091]
_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  0.0000  0.0000  0.5000  1.0
  Al  Al1  1  0.0000  0.5000  0.0000  1.0
  In  In2  1  0.0000  0.0000  0.0000  1.0
  In  In3  1  0.5000  0.0000  0.5000  1.0
  I  I4  4  0.1777  0.1758  0.6253  1.0
  I  I5  4  0.1822  0.3248  0.1221  1.0
]