[CIF]
data_TiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97497744
_cell_length_b   5.97497744
_cell_length_c   3.30752012
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS
_chemical_formula_sum   'Ti3 S3'
_cell_volume   102.25997132
_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
  S  S0  1  0.00000000  0.00000000  0.00000000  1
  S  S1  1  2.98748872  1.72482742  1.65376006  1
  S  S2  1  0.00000000  3.44965484  1.65376006  1
  Ti  Ti3  1  -1.15254185  1.99626105  0.00000000  1
  Ti  Ti4  1  1.83494687  3.17822120  0.00000000  1
  Ti  Ti5  1  2.30508371  0.00000000  0.00000000  1
[/CIF]
