# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49911858
_cell_length_b   6.49911858
_cell_length_c   6.49911858
_cell_angle_alpha   126.72127604
_cell_angle_beta   126.72127604
_cell_angle_gamma   78.70587052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti2 S4'
_cell_volume   170.69679108
_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  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.87500000  0.91627900  0.54127900  1.0
  S  S3  1  0.08372100  0.62500000  0.95872100  1.0
  S  S4  1  0.37500000  0.33372100  0.45872100  1.0
  S  S5  1  0.66627900  0.12500000  0.04127900  1.0