data_Y2NbAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   9.28
_cell_angle_alpha   90.0
_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   93.89
_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  0.59  0.59  0.98  1.0
  Y  Y3  1  0.59  0.59  0.29  1.0
  Nb  Nb1  1  0.0  0.0  0.64  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Y2NbAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2NbAl
_chemical_formula_sum   'Y4 Nb2 Al2'
_cell_volume   187.78
_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  0.09  0.5  0.29  1.0
  Y  Y1  2  0.09  0.5  0.98  1.0
  Nb  Nb2  2  0.0  0.0  0.64  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Y Y Nb Al
Y Y Nb Al 0 3 o + + 0 3 + o + 0 3 + + + 0 1 o o + 0 2 + + o 0 2 + o o 0 2 o + o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 + + o 1 2 + o o 1 2 o + o 2 2 + o o 2 2 o + o 2 3 o o + 
Y2NbAl crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to one Y(2), four equivalent Nb(1), and four equivalent Al(1) atoms. The Y(1)-Y(2) bond length is 2.88 Å. There are a spread of Y(1)-Nb(1) bond distances ranging from 3.69-4.16 Å. There are a spread of Y(1)-Al(1) bond distances ranging from 1.85-2.66 Å. In the second Y site, Y(2) is bonded in a 13-coordinate geometry to one Y(1), four equivalent Y(2), four equivalent Nb(1), and four equivalent Al(1) atoms. All Y(2)-Y(2) bond lengths are 3.18 Å. There are a spread of Y(2)-Nb(1) bond distances ranging from 3.69-4.16 Å. There are a spread of Y(2)-Al(1) bond distances ranging from 3.29-3.81 Å. Nb(1) is bonded in a 13-coordinate geometry to four equivalent Y(1), four equivalent Y(2), four equivalent Nb(1), and one Al(1) atom. All Nb(1)-Nb(1) bond lengths are 3.18 Å. The Nb(1)-Al(1) bond length is 3.35 Å. Al(1) is bonded in a 4-coordinate geometry to four equivalent Y(1), four equivalent Y(2), and one Nb(1) atom.