data_Y2HfAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57
_cell_length_b   10.57
_cell_length_c   10.57
_cell_angle_alpha   18.48
_cell_angle_beta   18.48
_cell_angle_gamma   18.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfAl
_chemical_formula_sum   'Y2 Hf1 Al1'
_cell_volume   103.5
_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  Y2  1  0.0  0.0  0.27  1.0
  Y  Y3  1  0.0  0.0  0.87  1.0
  Hf  Hf1  1  0.0  0.0  0.57  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Y2HfAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   10.57
_cell_angle_alpha   90.0
_cell_angle_beta   100.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2HfAl
_chemical_formula_sum   'Y4 Hf2 Al2'
_cell_volume   207.0
_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  0.0  0.0  0.13  1.0
  Y  Y1  2  0.0  0.0  0.73  1.0
  Hf  Hf2  2  0.0  0.0  0.43  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Y Y Hf Al
Y Y Hf Al 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 2 o o o 1 3 o o + 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
Y2HfAl crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Al(1) atom. The Y(1)-Hf(1) bond length is 3.17 Å. The Y(1)-Al(1) bond length is 2.89 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Hf(1) and one Al(1) atom. The Y(2)-Hf(1) bond length is 3.17 Å. The Y(2)-Al(1) bond length is 1.35 Å. Hf(1) is bonded in a 8-coordinate geometry to one Y(1), one Y(2), and six equivalent Hf(1) atoms. All Hf(1)-Hf(1) bond lengths are 3.39 Å. Al(1) is bonded in a single-bond geometry to one Y(1) and one Y(2) atom.