data_Ti3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75
_cell_length_b   9.75
_cell_length_c   9.75
_cell_angle_alpha   158.55
_cell_angle_beta   158.55
_cell_angle_gamma   30.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3S
_chemical_formula_sum   'Ti6 S2'
_cell_volume   123.99
_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  0.0  0.82  0.0  1.0
  Ti  Ti3  1  0.82  0.0  0.0  1.0
  Ti  Ti4  1  0.82  0.0  0.7  1.0
  Ti  Ti5  1  0.0  0.82  0.7  1.0
  Ti  Ti6  1  0.0  0.0  0.47  1.0
  Ti  Ti7  1  0.0  0.0  0.35  1.0
  S  S0  1  0.0  0.0  0.26  1.0
  S  S1  1  0.0  0.0  0.56  1.0

data_Ti3S
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   105.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3S
_chemical_formula_sum   'Ti12 S4'
_cell_volume   247.99
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.41  0.41  0.11  1.0
  Ti  Ti1  4  0.41  0.41  0.82  1.0
  Ti  Ti2  2  0.0  0.0  0.53  1.0
  Ti  Ti3  2  0.0  0.0  0.65  1.0
  S  S4  2  0.0  0.0  0.44  1.0
  S  S5  2  0.0  0.0  0.74  1.0

Ti Ti Ti Ti Ti Ti S S
Ti Ti Ti Ti Ti Ti S S 0 6 o + o 0 1 - + o 1 6 + o o 2 3 + - o 4 7 o o o 5 6 o o o 