data_Ti2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.88
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2S
_chemical_formula_sum   'Ti4 S2'
_cell_volume   99.72
_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  Ti2  1  0.15  0.82  0.0  1.0
  Ti  Ti3  1  0.01  0.05  0.0  1.0
  Ti  Ti4  1  0.73  0.99  0.64  1.0
  Ti  Ti5  1  0.43  0.88  0.64  1.0
  S  S0  1  0.0  0.0  0.0  1.0
  S  S1  1  0.58  0.94  0.64  1.0

data_Ti2S
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.16
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2S
_chemical_formula_sum   'Ti4 S2'
_cell_volume   99.72
_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  0.0  0.01  0.05  1.0
  Ti  Ti1  1  0.0  0.15  0.82  1.0
  Ti  Ti2  1  0.64  0.43  0.88  1.0
  Ti  Ti3  1  0.64  0.73  0.99  1.0
  S  S4  1  0.0  0.0  0.0  1.0
  S  S5  1  0.64  0.58  0.94  1.0

Ti Ti Ti Ti S S