# generated using pymatgen
data_TiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40798361
_cell_length_b   7.40508894
_cell_length_c   6.51553888
_cell_angle_alpha   89.89173343
_cell_angle_beta   90.12532655
_cell_angle_gamma   120.08848772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiI3
_chemical_formula_sum   'Ti2 I6'
_cell_volume   309.25883006
_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  1  -0.00001662  0.00003936  0.00002713  1.0
  Ti  Ti1  1  -0.00004032  0.00001148  0.49997164  1.0
  I  I2  1  0.30688500  0.00043435  0.24926345  1.0
  I  I3  1  0.30770343  0.30767862  0.74980784  1.0
  I  I4  1  0.99945010  0.69298216  0.74904390  1.0
  I  I5  1  0.00046740  0.30692986  0.25102011  1.0
  I  I6  1  0.69249014  0.69223490  0.25000899  1.0
  I  I7  1  0.69305987  0.99969027  0.75085694  1.0