data_Ti2Zn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   5.24
_cell_length_c   7.97
_cell_angle_alpha   60.58
_cell_angle_beta   40.27
_cell_angle_gamma   79.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Zn3
_chemical_formula_sum   'Ti4 Zn6'
_cell_volume   156.92
_cell_formula_units_Z   2
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  0.89  0.26  0.26  1.0
  Ti  Ti1  1  0.18  0.85  0.26  1.0
  Ti  Ti2  1  0.15  0.13  0.58  1.0
  Ti  Ti3  1  0.44  0.54  0.58  1.0
  Zn  Zn4  1  0.13  0.06  0.01  1.0
  Zn  Zn5  1  0.93  0.05  0.01  1.0
  Zn  Zn6  1  0.4  0.33  0.33  1.0
  Zn  Zn7  1  0.2  0.33  0.33  1.0
  Zn  Zn8  1  0.53  0.55  0.04  1.0
  Zn  Zn9  1  0.27  0.28  0.36  1.0

data_Ti2Zn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   7.07
_cell_angle_alpha   100.85
_cell_angle_beta   100.85
_cell_angle_gamma   119.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Zn3
_chemical_formula_sum   'Ti4 Zn6'
_cell_volume   156.92
_cell_formula_units_Z   2
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  0.26  0.15  0.43  1.0
  Ti  Ti1  1  0.26  0.74  0.14  1.0
  Ti  Ti2  1  0.58  0.46  0.02  1.0
  Ti  Ti3  1  0.58  0.87  0.73  1.0
  Zn  Zn4  1  0.01  0.94  0.14  1.0
  Zn  Zn5  1  0.01  0.95  0.94  1.0
  Zn  Zn6  1  0.04  0.45  0.57  1.0
  Zn  Zn7  1  0.33  0.67  0.53  1.0
  Zn  Zn8  1  0.33  0.67  0.73  1.0
  Zn  Zn9  1  0.36  0.72  0.62  1.0

Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn
Ti2Zn3 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Zn(1) atom. The Ti(1)-Zn(1) bond length is 2.03 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Zn(1) and two equivalent Zn(5) atoms. The Ti(2)-Zn(1) bond length is 1.97 Å. There is one shorter (2.51 Å) and one longer (3.43 Å) Ti(2)-Zn(5) bond length. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Zn(2), one Zn(5), and one Zn(6) atom. The Ti(3)-Zn(2) bond length is 2.27 Å. The Ti(3)-Zn(5) bond length is 3.37 Å. The Ti(3)-Zn(6) bond length is 1.04 Å. In the fourth Ti site, Ti(4) is bonded in a 3-coordinate geometry to one Zn(1), one Zn(2), and one Zn(3) atom. The Ti(4)-Zn(1) bond length is 2.24 Å. The Ti(4)-Zn(2) bond length is 2.72 Å. The Ti(4)-Zn(3) bond length is 2.88 Å. There are six inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(4), and one Zn(2) atom. The Zn(1)-Zn(2) bond length is 1.41 Å. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one Ti(3), one Ti(4), and one Zn(1) atom. In the third Zn site, Zn(3) is bonded in a 1-coordinate geometry to one Ti(4), one Zn(5), and one Zn(6) atom. The Zn(3)-Zn(5) bond length is 1.45 Å. The Zn(3)-Zn(6) bond length is 0.84 Å. In the fourth Zn site, Zn(4) is bonded in a single-bond geometry to one Zn(5) and one Zn(6) atom. The Zn(4)-Zn(5) bond length is 1.52 Å. The Zn(4)-Zn(6) bond length is 0.64 Å. In the fifth Zn site, Zn(5) is bonded in a 6-coordinate geometry to one Ti(3), two equivalent Ti(2), one Zn(3), one Zn(4), and one Zn(6) atom. The Zn(5)-Zn(6) bond length is 1.49 Å. In the sixth Zn site, Zn(6) is bonded in a 3-coordinate geometry to one Ti(3), one Zn(3), one Zn(4), and one Zn(5) atom.