[CIF]
data_Ti3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29746759
_cell_length_b   5.29746759
_cell_length_c   5.29746759
_cell_angle_alpha   135.50167449
_cell_angle_beta   135.50167449
_cell_angle_gamma   64.75170238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3I
_chemical_formula_sum   'Ti3 I1'
_cell_volume   72.00023334
_cell_formula_units_Z   1
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
  I  I0  1  0.00000000  -0.00000000  4.47399579  1
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1
  Ti  Ti2  1  2.00580713  -0.00000000  2.23699790  1
  Ti  Ti3  1  0.00000000  2.00580713  2.23699790  1
[/CIF]
