data_ZrTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   133.82
_cell_angle_beta   133.82
_cell_angle_gamma   67.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Al
_chemical_formula_sum   'Zr1 Ti2 Al1'
_cell_volume   72.86
_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
  Zr  Zr3  1  0.0  0.05  0.17  1.0
  Ti  Ti1  1  0.05  0.0  0.17  1.0
  Ti  Ti2  1  0.0  0.0  0.34  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_ZrTi2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.22
_cell_angle_alpha   113.09
_cell_angle_beta   113.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Al
_chemical_formula_sum   'Zr1 Ti2 Al1'
_cell_volume   72.86
_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
  Zr  Zr0  1  0.12  0.17  0.12  1.0
  Ti  Ti1  1  0.17  0.12  0.12  1.0
  Ti  Ti2  1  0.34  0.34  0.34  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Zr Ti Ti Al
Zr Ti Ti Al 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 
Ti2ZrAl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2ZrAl cluster. Zr(1) is bonded in a single-bond geometry to one Ti(1), one Ti(2), and one Al(1) atom. The Zr(1)-Ti(1) bond length is 0.27 Å. The Zr(1)-Ti(2) bond length is 1.09 Å. The Zr(1)-Al(1) bond length is 0.75 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Zr(1), one Ti(2), and one Al(1) atom. The Ti(1)-Ti(2) bond length is 1.09 Å. The Ti(1)-Al(1) bond length is 0.75 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Ti(1) atom. Al(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Ti(1) atom.