data_[Ti2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6655]
_cell_length_b [12.5481]
_cell_length_c [7.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TiI3]
_chemical_formula_sum '[Ti2 I6]'
_cell_volume [354.5230]
_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  0.9578  1.0
  I  I1  4  0.0000  0.3521  0.5992  1.0
  I  I2  2  0.0000  0.5000  0.1771  1.0
]