data_TiSn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   9.08
_cell_length_c   9.08
_cell_angle_alpha   20.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn5
_chemical_formula_sum   'Ti1 Sn5'
_cell_volume   150.42
_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  Ti5  1  0.0  0.0  0.94  1.0
  Sn  Sn0  1  0.55  0.0  0.76  1.0
  Sn  Sn1  1  0.55  0.0  0.71  1.0
  Sn  Sn2  1  0.55  0.0  0.18  1.0
  Sn  Sn3  1  0.0  0.0  0.58  1.0
  Sn  Sn4  1  0.0  0.0  0.28  1.0

data_TiSn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.1
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn5
_chemical_formula_sum   'Ti1 Sn5'
_cell_volume   150.42
_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  0.06  0.0  0.06  1.0
  Sn  Sn1  1  0.24  0.55  0.24  1.0
  Sn  Sn2  1  0.29  0.55  0.29  1.0
  Sn  Sn3  1  0.42  0.0  0.42  1.0
  Sn  Sn4  1  0.72  0.0  0.72  1.0
  Sn  Sn5  1  0.82  0.55  0.82  1.0

Ti Sn Sn Sn Sn Sn
TiSn5 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), one Sn(4), one Sn(5), two equivalent Sn(1), and two equivalent Sn(3) atoms. Both Ti(1)-Ti(1) bond lengths are 3.31 Å. The Ti(1)-Sn(4) bond length is 3.33 Å. The Ti(1)-Sn(5) bond length is 3.05 Å. There is one shorter (2.85 Å) and one longer (3.27 Å) Ti(1)-Sn(1) bond length. There is one shorter (3.12 Å) and one longer (3.51 Å) Ti(1)-Sn(3) bond length. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 0.44 Å. In the second Sn site, Sn(2) is bonded in a single-bond geometry to one Sn(1) and two equivalent Sn(4) atoms. There is one shorter (2.60 Å) and one longer (3.05 Å) Sn(2)-Sn(4) bond length. In the third Sn site, Sn(3) is bonded to two equivalent Ti(1), two equivalent Sn(3), and two equivalent Sn(5) atoms to form a mixture of distorted corner and edge-sharing SnTi2Sn4 pentagonal pyramids. Both Sn(3)-Sn(3) bond lengths are 3.31 Å. There is one shorter (2.48 Å) and one longer (2.95 Å) Sn(3)-Sn(5) bond length. In the fourth Sn site, Sn(4) is bonded in a 6-coordinate geometry to one Ti(1), one Sn(5), two equivalent Sn(2), and two equivalent Sn(4) atoms. The Sn(4)-Sn(5) bond length is 2.69 Å. Both Sn(4)-Sn(4) bond lengths are 3.31 Å. In the fifth Sn site, Sn(5) is bonded in a 6-coordinate geometry to one Ti(1), one Sn(4), two equivalent Sn(3), and two equivalent Sn(5) atoms. Both Sn(5)-Sn(5) bond lengths are 3.31 Å.