# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93564239
_cell_length_b   6.93564222
_cell_length_c   6.93564228
_cell_angle_alpha   59.99999973
_cell_angle_beta   60.00000051
_cell_angle_gamma   59.99999659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti4 S8'
_cell_volume   235.90929414
_cell_formula_units_Z   4
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  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  -0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ti  Ti3  1  0.50000000  0.50000000  0.50000000  1.0
  S  S4  1  0.74742095  0.74742095  0.74742095  1.0
  S  S5  1  0.25257905  0.25257905  0.74226284  1.0
  S  S6  1  0.25257905  0.74226284  0.25257905  1.0
  S  S7  1  0.74226284  0.25257905  0.25257905  1.0
  S  S8  1  0.25257905  0.25257905  0.25257905  1.0
  S  S9  1  0.74742095  0.74742095  0.25773716  1.0
  S  S10  1  0.25773716  0.74742095  0.74742095  1.0
  S  S11  1  0.74742095  0.25773716  0.74742095  1.0