data_Ti4Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Sn3
_chemical_formula_sum   'Ti4 Sn3'
_cell_volume   139.23
_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  Ti3  1  0.0  0.0  0.72  1.0
  Ti  Ti4  1  0.0  0.0  0.11  1.0
  Ti  Ti5  1  0.0  0.33  0.0  1.0
  Ti  Ti6  1  0.89  0.67  0.0  1.0
  Sn  Sn0  1  0.44  0.5  0.41  1.0
  Sn  Sn1  1  0.89  0.0  0.41  1.0
  Sn  Sn2  1  0.56  0.5  0.41  1.0

data_Ti4Sn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.83
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Sn3
_chemical_formula_sum   'Ti4 Sn3'
_cell_volume   139.23
_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  0.89  0.67  1.0
  Ti  Ti1  1  0.0  0.0  0.33  1.0
  Ti  Ti2  1  0.11  0.0  0.0  1.0
  Ti  Ti3  1  0.72  0.0  0.0  1.0
  Sn  Sn4  1  0.41  0.44  0.5  1.0
  Sn  Sn5  1  0.41  0.56  0.5  1.0
  Sn  Sn6  1  0.41  0.89  0.0  1.0

Ti Ti Ti Ti Sn Sn Sn
Ti4Sn3 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(3), one Ti(4), and one Sn(2) atom. The Ti(1)-Ti(3) bond length is 2.36 Å. The Ti(1)-Ti(4) bond length is 2.18 Å. The Ti(1)-Sn(2) bond length is 1.60 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(3), one Ti(4), and one Sn(2) atom. The Ti(2)-Ti(3) bond length is 1.99 Å. The Ti(2)-Ti(4) bond length is 1.78 Å. The Ti(2)-Sn(2) bond length is 1.60 Å. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(2), one Ti(4), one Sn(2), and two equivalent Sn(1) atoms. The Ti(3)-Ti(4) bond length is 2.33 Å. The Ti(3)-Sn(2) bond length is 2.61 Å. There is one shorter (3.00 Å) and one longer (3.61 Å) Ti(3)-Sn(1) bond length. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), and two equivalent Sn(3) atoms. There is one shorter (2.58 Å) and one longer (3.27 Å) Ti(4)-Sn(3) bond length. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a single-bond geometry to two equivalent Ti(3) and one Sn(3) atom. The Sn(1)-Sn(3) bond length is 0.66 Å. In the second Sn site, Sn(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third Sn site, Sn(3) is bonded in a distorted single-bond geometry to two equivalent Ti(4) and one Sn(1) atom.