data_[Ti2Al4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [13.4262]
_cell_length_b [11.2872]
_cell_length_c [6.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(AlI4)2]
_chemical_formula_sum '[Ti2 Al4 I16]'
_cell_volume [1046.5457]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.0000  1.0
  Al  Al1  4  0.1908  0.0000  0.6456  1.0
  I  I2  8  0.0936  0.1769  0.7744  1.0
  I  I3  4  0.1260  0.5000  0.2302  1.0
  I  I4  4  0.1847  0.0000  0.2686  1.0
]