# generated using pymatgen
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42053011
_cell_length_b   3.42053011
_cell_length_c   20.18287200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti3 S6'
_cell_volume   204.50334857
_cell_formula_units_Z   3
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  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.85443900  1.0
  Ti  Ti2  1  0.00000000  0.00000000  0.14556100  1.0
  S  S3  1  0.33333300  0.66666700  0.57019500  1.0
  S  S4  1  0.33333300  0.66666700  0.92443200  1.0
  S  S5  1  0.33333300  0.66666700  0.21575100  1.0
  S  S6  1  0.66666700  0.33333300  0.78424900  1.0
  S  S7  1  0.66666700  0.33333300  0.07556800  1.0
  S  S8  1  0.66666700  0.33333300  0.42980500  1.0