data_TiZn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   139.84
_cell_angle_beta   132.41
_cell_angle_gamma   63.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Fe
_chemical_formula_sum   'Ti1 Zn2 Fe1'
_cell_volume   54.38
_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  0.67  0.0  0.14  1.0
  Zn  Zn3  1  0.0  0.97  0.99  1.0
  Fe  Fe0  1  0.0  0.0  0.13  1.0

data_TiZn2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.93
_cell_length_c   4.87
_cell_angle_alpha   113.79
_cell_angle_beta   110.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Fe
_chemical_formula_sum   'Ti1 Zn2 Fe1'
_cell_volume   54.38
_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  0.01  0.97  0.97  1.0
  Zn  Zn2  1  0.53  0.86  0.53  1.0
  Fe  Fe3  1  0.87  0.87  0.87  1.0

Ti Zn Zn Fe
Ti Zn Zn Fe 0 2 o - - 0 3 o o o 1 3 + o o 2 3 o + + 
TiFeZn2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiFeZn2 cluster. Ti(1) is bonded in a single-bond geometry to one Zn(2) atom. The Ti(1)-Zn(2) bond length is 0.15 Å. Fe(1) is bonded in a 1-coordinate geometry to one Zn(1) and one Zn(2) atom. The Fe(1)-Zn(1) bond length is 1.61 Å. The Fe(1)-Zn(2) bond length is 0.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Fe(1) atom. In the second Zn site, Zn(2) is bonded in a bent 120 degrees geometry to one Ti(1) and one Fe(1) atom.