data_Zr2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiAl
_chemical_formula_sum   'Zr2 Ti1 Al1'
_cell_volume   82.04
_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
  Zr  Zr2  1  1.0  0.8  0.26  1.0
  Zr  Zr3  1  1.0  0.8  0.44  1.0
  Ti  Ti1  1  0.0  0.0  0.85  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Zr2TiAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.13
_cell_length_b   5.41
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TiAl
_chemical_formula_sum   'Zr4 Ti2 Al2'
_cell_volume   164.08
_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
  Zr  Zr0  2  0.3  0.5  0.26  1.0
  Zr  Zr1  2  0.3  0.5  0.44  1.0
  Ti  Ti2  2  0.0  0.0  0.85  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Zr Zr Ti Al
Zr Zr Ti Al 0 1 o o o 2 3 o o + 
Zr2TiAl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr2TiAl clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted linear geometry to one Zr(2) and one Al(1) atom. The Zr(1)-Zr(2) bond length is 1.78 Å. The Zr(1)-Al(1) bond length is 2.55 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(1) atom. Ti(1) is bonded in a single-bond geometry to one Al(1) atom. The Ti(1)-Al(1) bond length is 1.48 Å. Al(1) is bonded in a distorted linear geometry to one Zr(1) and one Ti(1) atom.