data_YTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Al
_chemical_formula_sum   'Y1 Ti2 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
  Y  Y3  1  0.71  0.71  0.5  1.0
  Ti  Ti1  1  0.71  0.71  0.04  1.0
  Ti  Ti2  1  0.0  0.0  0.4  1.0
  Al  Al0  1  0.0  0.0  0.57  1.0

data_YTi2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YTi2Al
_chemical_formula_sum   'Y2 Ti4 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
  Y  Y0  2  0.21  0.5  0.5  1.0
  Ti  Ti1  2  0.0  0.0  0.4  1.0
  Ti  Ti2  2  0.21  0.5  0.04  1.0
  Al  Al3  2  0.0  0.0  0.57  1.0

Y Ti Ti Al
Y Ti Ti Al 0 2 + + o 0 3 + + o 0 1 o o + 0 1 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 1 3 + + - 2 3 o o o 
Ti2YAl crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Al(1) atom. The Y(1)-Ti(2) bond length is 1.57 Å. There is one shorter (3.22 Å) and one longer (3.78 Å) Y(1)-Ti(1) bond length. The Y(1)-Al(1) bond length is 1.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to two equivalent Y(1), three equivalent Ti(2), four equivalent Ti(1), and one Al(1) atom. There is one shorter (2.87 Å) and two longer (3.63 Å) Ti(1)-Ti(2) bond lengths. All Ti(1)-Ti(1) bond lengths are 3.42 Å. The Ti(1)-Al(1) bond length is 3.58 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Y(1), three equivalent Ti(1), and one Al(1) atom. The Ti(2)-Al(1) bond length is 1.21 Å. Al(1) is bonded in a 2-coordinate geometry to one Y(1), one Ti(1), and one Ti(2) atom.