data_YTiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   144.61
_cell_angle_beta   131.76
_cell_angle_gamma   61.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiAl2
_chemical_formula_sum   'Y1 Ti1 Al2'
_cell_volume   80.78
_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  0.0  0.34  0.53  1.0
  Ti  Ti2  1  0.0  0.0  0.86  1.0
  Al  Al0  1  0.0  0.0  0.2  1.0
  Al  Al1  1  0.74  0.0  0.28  1.0

data_YTiAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.69
_cell_length_c   5.74
_cell_angle_alpha   114.12
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiAl2
_chemical_formula_sum   'Y1 Ti1 Al2'
_cell_volume   80.78
_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  Y0  1  0.47  0.81  0.81  1.0
  Ti  Ti1  1  0.14  0.14  0.14  1.0
  Al  Al2  1  0.46  0.72  0.46  1.0
  Al  Al3  1  0.8  0.8  0.8  1.0

Y Ti Al Al
Y Ti Al Al 0 2 o o o 0 1 o + o 0 3 - o o 1 2 o o + 2 3 - o o 
YTiAl2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a distorted single-bond geometry to one Ti(1), one Al(1), and one Al(2) atom. The Y(1)-Ti(1) bond length is 2.49 Å. The Y(1)-Al(1) bond length is 1.18 Å. The Y(1)-Al(2) bond length is 1.88 Å. Ti(1) is bonded in a 3-coordinate geometry to one Y(1), one Al(1), and two equivalent Al(2) atoms. The Ti(1)-Al(1) bond length is 2.00 Å. There is one shorter (2.55 Å) and one longer (3.21 Å) Ti(1)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Y(1), one Ti(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 1.81 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Ti(1), and one Al(1) atom.