data_Ti3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   96.29
_cell_angle_beta   96.29
_cell_angle_gamma   141.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Sb
_chemical_formula_sum   'Ti12 Sb4'
_cell_volume   292.81
_cell_formula_units_Z   4
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  Ti4  1  0.0  0.0  0.93  1.0
  Ti  Ti5  1  0.0  0.0  0.31  1.0
  Ti  Ti6  1  0.28  0.0  0.31  1.0
  Ti  Ti7  1  0.0  0.28  0.31  1.0
  Ti  Ti8  1  0.8  0.29  0.62  1.0
  Ti  Ti9  1  0.48  0.99  0.0  1.0
  Ti  Ti10  1  0.99  0.09  0.0  1.0
  Ti  Ti11  1  0.29  0.2  0.62  1.0
  Ti  Ti12  1  0.48  0.01  0.62  1.0
  Ti  Ti13  1  0.8  0.28  0.0  1.0
  Ti  Ti14  1  0.29  0.8  0.0  1.0
  Ti  Ti15  1  0.99  0.48  0.62  1.0
  Sb  Sb0  1  0.0  0.72  0.0  1.0
  Sb  Sb1  1  0.28  0.56  0.62  1.0
  Sb  Sb2  1  0.56  0.72  0.62  1.0
  Sb  Sb3  1  0.72  0.56  0.0  1.0

data_Ti3Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.24
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   83.71
_cell_angle_beta   70.67
_cell_angle_gamma   70.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Sb
_chemical_formula_sum   'Ti12 Sb4'
_cell_volume   292.81
_cell_formula_units_Z   4
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  0.0  0.07  1.0
  Ti  Ti1  1  0.0  0.0  0.69  1.0
  Ti  Ti2  1  0.0  0.28  0.69  1.0
  Ti  Ti3  1  0.01  0.48  0.38  1.0
  Ti  Ti4  1  0.09  0.91  -0.0  1.0
  Ti  Ti5  1  0.2  0.09  0.38  1.0
  Ti  Ti6  1  0.28  0.52  -0.0  1.0
  Ti  Ti7  1  0.28  0.72  0.69  1.0
  Ti  Ti8  1  0.29  0.51  0.38  1.0
  Ti  Ti9  1  0.48  0.51  0.38  1.0
  Ti  Ti10  1  0.8  0.49  -0.0  1.0
  Ti  Ti11  1  0.99  0.49  -0.0  1.0
  Sb  Sb12  1  0.56  0.16  -0.0  1.0
  Sb  Sb13  1  0.56  0.72  0.38  1.0
  Sb  Sb14  1  0.72  0.28  -0.0  1.0
  Sb  Sb15  1  0.72  0.84  0.38  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sb Sb Sb Sb
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sb Sb Sb Sb 0 6 - o + 0 7 o o o 1 3 o o o 1 6 - o o 1 2 o o o 1 7 o o o 2 12 o - o 2 7 o o o 2 10 o - o 2 8 o o o 3 9 - o o 3 11 - o o 3 6 - o o 3 13 o o o 4 11 o o o 4 8 o o o 5 10 o o o 5 9 o + o 7 14 o o o 7 13 o o o 7 8 o o o 7 15 o o + 12 15 - o o 13 14 o o o 
Ti3Sb crystallizes in the triclinic P1 space group. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(7), one Ti(8), one Sb(1), one Sb(3), and one Sb(4) atom. The Ti(1)-Ti(7) bond length is 0.86 Å. The Ti(1)-Ti(8) bond length is 3.21 Å. The Ti(1)-Sb(1) bond length is 2.36 Å. The Ti(1)-Sb(3) bond length is 2.81 Å. The Ti(1)-Sb(4) bond length is 2.41 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(4), one Ti(7), one Ti(8), and one Sb(4) atom. The Ti(2)-Ti(3) bond length is 2.25 Å. The Ti(2)-Ti(4) bond length is 2.25 Å. The Ti(2)-Ti(7) bond length is 2.63 Å. The Ti(2)-Ti(8) bond length is 2.47 Å. The Ti(2)-Sb(4) bond length is 2.81 Å. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Ti(2), one Ti(8), and one Sb(1) atom. The Ti(3)-Ti(8) bond length is 2.74 Å. The Ti(3)-Sb(1) bond length is 2.41 Å. In the fourth Ti site, Ti(4) is bonded in a 1-coordinate geometry to one Ti(2) and one Sb(2) atom. The Ti(4)-Sb(2) bond length is 2.41 Å. In the fifth Ti site, Ti(5) is bonded in a distorted linear geometry to one Ti(12) and one Ti(9) atom. The Ti(5)-Ti(12) bond length is 1.00 Å. The Ti(5)-Ti(9) bond length is 1.60 Å. In the sixth Ti site, Ti(6) is bonded in a distorted linear geometry to one Ti(10) and one Ti(11) atom. The Ti(6)-Ti(10) bond length is 1.60 Å. The Ti(6)-Ti(11) bond length is 1.00 Å. In the seventh Ti site, Ti(7) is bonded in a single-bond geometry to one Ti(1) and one Ti(2) atom. In the eighth Ti site, Ti(8) is bonded in a 8-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Ti(9), one Sb(2), one Sb(4), and two equivalent Sb(3) atoms. The Ti(8)-Ti(9) bond length is 2.85 Å. The Ti(8)-Sb(2) bond length is 2.97 Å. The Ti(8)-Sb(4) bond length is 3.07 Å. There is one shorter (2.79 Å) and one longer (3.67 Å) Ti(8)-Sb(3) bond length. In the ninth Ti site, Ti(9) is bonded in a distorted bent 120 degrees geometry to one Ti(5), one Ti(8), and one Sb(2) atom. The Ti(9)-Sb(2) bond length is 2.47 Å. In the tenth Ti site, Ti(10) is bonded in a distorted bent 120 degrees geometry to one Ti(6) and one Sb(1) atom. The Ti(10)-Sb(1) bond length is 2.47 Å. In the eleventh Ti site, Ti(11) is bonded in a bent 120 degrees geometry to one Ti(6) and one Sb(1) atom. The Ti(11)-Sb(1) bond length is 1.82 Å. In the twelfth Ti site, Ti(12) is bonded in a bent 120 degrees geometry to one Ti(5) and one Sb(2) atom. The Ti(12)-Sb(2) bond length is 1.82 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(10), one Ti(11), one Ti(3), and one Sb(4) atom. The Sb(1)-Sb(4) bond length is 1.50 Å. In the second Sb site, Sb(2) is bonded in a 1-coordinate geometry to one Ti(12), one Ti(4), one Ti(8), one Ti(9), and one Sb(3) atom. The Sb(2)-Sb(3) bond length is 1.50 Å. In the third Sb site, Sb(3) is bonded in a 3-coordinate geometry to one Ti(1), two equivalent Ti(8), and one Sb(2) atom. In the fourth Sb site, Sb(4) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Ti(8), and one Sb(1) atom.