data_[Al2In4I12]
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 [P2_1/c]
_cell_length_a [9.5036]
_cell_length_b [9.6259]
_cell_length_c [12.3823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al(InI3)2]
_chemical_formula_sum '[Al2 In4 I12]'
_cell_volume [866.4139]
_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  0.5000  0.0000  0.5000  1
  In  In1  4  0.4528  0.7418  0.2321  1
  I  I2  4  0.2346  0.0513  0.5243  1
  I  I3  4  0.2347  0.0384  0.2109  1
  I  I4  4  0.4090  0.7088  0.4620  1
]