data_Ti3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3S
_chemical_formula_sum   'Ti3 S1'
_cell_volume   60.66
_cell_formula_units_Z   1
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  Ti1  1  0.32  0.82  0.58  1.0
  Ti  Ti2  1  0.32  0.18  0.58  1.0
  Ti  Ti3  1  0.64  0.0  0.0  1.0
  S  S0  1  0.0  0.0  0.0  1.0

data_Ti3S
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   108.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3S
_chemical_formula_sum   'Ti3 S1'
_cell_volume   60.66
_cell_formula_units_Z   1
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  0.64  0.0  1.0
  Ti  Ti1  1  0.58  0.32  0.82  1.0
  Ti  Ti2  1  0.58  0.32  0.18  1.0
  S  S3  1  0.0  0.0  0.0  1.0

Ti Ti Ti S
Ti Ti Ti S 0 1 o + o 0 2 o + + 1 3 o o + 2 3 + o o 
Ti3S crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), and two equivalent S(1) atoms. There is one shorter (1.62 Å) and one longer (2.87 Å) Ti(1)-Ti(2) bond length. There is one shorter (1.95 Å) and one longer (2.31 Å) Ti(1)-Ti(3) bond length. There is one shorter (2.29 Å) and one longer (2.61 Å) Ti(1)-S(1) bond length. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and two equivalent S(1) atoms. There is one shorter (1.95 Å) and one longer (2.31 Å) Ti(2)-S(1) bond length. In the third Ti site, Ti(3) is bonded in a single-bond geometry to two equivalent Ti(1) and one S(1) atom. The Ti(3)-S(1) bond length is 1.61 Å. S(1) is bonded in a 5-coordinate geometry to one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms.