data_Ti2VZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17
_cell_length_b   9.17
_cell_length_c   9.17
_cell_angle_alpha   17.86
_cell_angle_beta   17.86
_cell_angle_gamma   17.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VZn
_chemical_formula_sum   'Ti2 V1 Zn1'
_cell_volume   63.34
_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
  Ti  Ti1  1  0.0  0.0  0.7  1.0
  V  V2  1  0.0  0.0  0.53  1.0
  Zn  Zn3  1  0.0  0.0  0.37  1.0

data_Ti2VZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   2.85
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2VZn
_chemical_formula_sum   'Ti4 V2 Zn2'
_cell_volume   126.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  1.0  1.0
  Ti  Ti1  2  0.0  0.0  0.3  1.0
  V  V2  2  0.0  0.0  0.47  1.0
  Zn  Zn3  2  -0.0  0.0  0.63  1.0

Ti Ti V Zn
Ti2VZn crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Ti(2), six equivalent Ti(1), and one Zn(1) atom to form a mixture of corner and edge-sharing TiTi7Zn hexagonal bipyramids. The Ti(1)-Ti(2) bond length is 2.81 Å. All Ti(1)-Ti(1) bond lengths are 2.85 Å. The Ti(1)-Zn(1) bond length is 3.42 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(1) and one V(1) atom. The Ti(2)-V(1) bond length is 1.49 Å. V(1) is bonded in a linear geometry to one Ti(2) and one Zn(1) atom. The V(1)-Zn(1) bond length is 1.45 Å. Zn(1) is bonded in a single-bond geometry to one Ti(1) and one V(1) atom.