[CIF]
data_TiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64305050
_cell_length_b   3.55778738
_cell_length_c   7.98443674
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS2
_chemical_formula_sum   'Ti4 S8'
_cell_volume   188.70865882
_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
  S  S0  1  0.16027763  2.66834053  5.19169255  1
  S  S1  1  3.16124763  0.88944684  1.19947418  1
  S  S2  1  3.48180288  2.66834053  6.78496255  1
  S  S3  1  6.48277288  0.88944684  2.79274418  1
  S  S4  1  2.42781762  0.88944684  4.67153255  1
  S  S5  1  0.89370763  2.66834053  0.67931418  1
  S  S6  1  5.74934287  0.88944684  7.30512255  1
  S  S7  1  4.21523288  2.66834053  3.31290418  1
  Ti  Ti8  1  1.62951762  0.88944684  7.07803255  1
  Ti  Ti9  1  1.69200763  2.66834053  3.08581418  1
  Ti  Ti10  1  4.95104288  0.88944684  4.89862255  1
  Ti  Ti11  1  5.01353288  2.66834053  0.90640418  1
[/CIF]
