data_Ti2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2S
_chemical_formula_sum   'Ti16 S8'
_cell_volume   358.01
_cell_formula_units_Z   8
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  Ti8  1  0.41  0.23  0.23  1.0
  Ti  Ti9  1  0.23  0.41  0.23  1.0
  Ti  Ti10  1  0.41  0.41  0.41  1.0
  Ti  Ti11  1  0.23  0.23  0.41  1.0
  Ti  Ti12  1  0.45  0.45  0.16  1.0
  Ti  Ti13  1  0.74  0.45  0.45  1.0
  Ti  Ti14  1  0.45  0.74  0.45  1.0
  Ti  Ti15  1  0.45  0.16  0.45  1.0
  Ti  Ti16  1  0.16  0.45  0.45  1.0
  Ti  Ti17  1  0.45  0.45  0.74  1.0
  Ti  Ti18  1  0.64  0.64  0.93  1.0
  Ti  Ti19  1  0.35  0.64  0.64  1.0
  Ti  Ti20  1  0.64  0.35  0.64  1.0
  Ti  Ti21  1  0.64  0.93  0.64  1.0
  Ti  Ti22  1  0.93  0.64  0.64  1.0
  Ti  Ti23  1  0.64  0.64  0.35  1.0
  S  S0  1  0.28  0.28  0.99  1.0
  S  S1  1  0.99  0.99  0.99  1.0
  S  S2  1  0.28  0.99  0.28  1.0
  S  S3  1  0.99  0.28  0.28  1.0
  S  S4  1  0.81  0.81  0.1  1.0
  S  S5  1  0.1  0.1  0.1  1.0
  S  S6  1  0.81  0.1  0.81  1.0
  S  S7  1  0.1  0.81  0.81  1.0

data_Ti2S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   19.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti2S
_chemical_formula_sum   'Ti48 S24'
_cell_volume   1074.04
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.06  0.12  0.71  1.0
  Ti  Ti1  9  0.1  0.19  0.45  1.0
  Ti  Ti2  9  0.1  0.19  0.27  1.0
  Ti  Ti3  9  0.19  0.1  0.46  1.0
  Ti  Ti4  9  0.19  0.1  0.64  1.0
  Ti  Ti5  3  0.0  0.0  0.59  1.0
  S  S6  9  0.1  0.19  0.09  1.0
  S  S7  9  0.19  0.1  0.82  1.0
  S  S8  3  0.0  0.0  0.01  1.0
  S  S9  3  0.0  0.0  0.9  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti S S S S S S S S
Ti2S crystallizes in the trigonal R3m space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), and two equivalent S(1) atoms. Both Ti(1)-Ti(1) bond lengths are 1.45 Å. Both Ti(1)-Ti(3) bond lengths are 1.79 Å. Both Ti(1)-S(1) bond lengths are 2.33 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to three equivalent Ti(3) atoms. All Ti(2)-Ti(3) bond lengths are 1.68 Å. In the third Ti site, Ti(3) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(5), and two equivalent Ti(1) atoms. The Ti(3)-Ti(5) bond length is 2.10 Å. In the fourth Ti site, Ti(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(6) and one S(1) atom. Both Ti(4)-Ti(6) bond lengths are 1.35 Å. The Ti(4)-S(1) bond length is 2.04 Å. In the fifth Ti site, Ti(5) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(5) atoms. Both Ti(5)-Ti(5) bond lengths are 2.31 Å. In the sixth Ti site, Ti(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(4) and one S(3) atom. The Ti(6)-S(3) bond length is 2.04 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to one Ti(4), two equivalent Ti(1), and one S(4) atom. The S(1)-S(4) bond length is 2.14 Å. In the second S site, S(2) is bonded in a 4-coordinate geometry to one S(4) and three equivalent S(3) atoms. The S(2)-S(4) bond length is 2.09 Å. All S(2)-S(3) bond lengths are 2.14 Å. In the third S site, S(3) is bonded in a single-bond geometry to one Ti(6) and one S(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(1) atoms.