# generated using pymatgen
data_TiI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56288035
_cell_length_b   3.56288035
_cell_length_c   9.27591700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiI
_chemical_formula_sum   'Ti2 I2'
_cell_volume   101.97411241
_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  0.66666700  0.33333300  0.83822900  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.33822900  1.0
  I  I2  1  0.66666700  0.33333300  0.53677000  1.0
  I  I3  1  0.33333300  0.66666700  0.03677000  1.0