data_TiZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   147.24
_cell_angle_beta   130.96
_cell_angle_gamma   60.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Ni
_chemical_formula_sum   'Ti1 Zn2 Ni1'
_cell_volume   56.04
_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  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.15  0.05  1.0
  Zn  Zn3  1  0.46  0.0  0.43  1.0
  Ni  Ni0  1  0.0  0.0  0.47  1.0

data_TiZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.29
_cell_length_c   5.17
_cell_angle_alpha   114.52
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Ni
_chemical_formula_sum   'Ti1 Zn2 Ni1'
_cell_volume   56.04
_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  0.0  0.0  1.0
  Zn  Zn1  1  0.03  0.57  0.03  1.0
  Zn  Zn2  1  0.95  0.1  0.1  1.0
  Ni  Ni3  1  0.53  0.53  0.53  1.0

Ti Zn Zn Ni
Ti Zn Zn Ni 0 1 o o o 0 2 o o o 0 2 - o - 0 3 o o o 0 3 o o - 1 2 o o o 1 2 - o - 1 3 o o o 1 3 o o - 1 3 o + o 2 3 + o o 2 3 o o o 3 3 o + + 
TiNiZn2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to one Ni(1), one Zn(1), and one Zn(2) atom. The Ti(1)-Ni(1) bond length is 2.45 Å. The Ti(1)-Zn(1) bond length is 0.58 Å. The Ti(1)-Zn(2) bond length is 1.91 Å. Ni(1) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Zn(1), and two equivalent Zn(2) atoms. There is one shorter (2.35 Å) and one longer (2.82 Å) Ni(1)-Zn(1) bond length. There is one shorter (2.53 Å) and one longer (2.65 Å) Ni(1)-Zn(2) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Ti(1) and two equivalent Ni(1) atoms. In the second Zn site, Zn(2) is bonded in a 1-coordinate geometry to one Ti(1) and two equivalent Ni(1) atoms.