data_Y2NbAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbAl
_chemical_formula_sum   'Y2 Nb1 Al1'
_cell_volume   94.73
_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  0.66  0.75  0.58  1.0
  Y  Y3  1  0.66  0.25  0.58  1.0
  Nb  Nb1  1  0.32  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Y2NbAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   107.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbAl
_chemical_formula_sum   'Y2 Nb1 Al1'
_cell_volume   94.73
_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  0.58  0.66  0.25  1.0
  Y  Y1  1  0.58  0.66  0.75  1.0
  Nb  Nb2  1  -0.0  0.32  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Y Y Nb Al
Y Y Nb Al 0 2 o + + 0 1 o + o 0 1 o o o 0 3 + + o 0 3 + + + 0 0 o o + 1 2 o o o 1 2 o o + 1 3 + o + 1 1 o o + 2 3 o o o 
Y2NbAl crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to two equivalent Y(2) and two equivalent Al(1) atoms. There is one shorter (2.74 Å) and one longer (2.85 Å) Y(1)-Y(2) bond length. There is one shorter (2.41 Å) and one longer (2.74 Å) Y(1)-Al(1) bond length. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to two equivalent Y(1), two equivalent Y(2), two equivalent Nb(1), and two equivalent Al(1) atoms. Both Y(2)-Y(2) bond lengths are 3.17 Å. There is one shorter (2.41 Å) and one longer (2.74 Å) Y(2)-Nb(1) bond length. There is one shorter (3.01 Å) and one longer (3.28 Å) Y(2)-Al(1) bond length. Nb(1) is bonded in a 3-coordinate geometry to two equivalent Y(2) and one Al(1) atom. The Nb(1)-Al(1) bond length is 1.77 Å. Al(1) is bonded in a 5-coordinate geometry to two equivalent Y(1), two equivalent Y(2), and one Nb(1) atom.