data_Li2NbAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbAl
_chemical_formula_sum   'Li2 Nb1 Al1'
_cell_volume   66.0
_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
  Li  Li1  1  0.0  0.9  0.28  1.0
  Li  Li2  1  0.9  0.0  0.28  1.0
  Nb  Nb3  1  0.9  0.9  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Li2NbAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2NbAl
_chemical_formula_sum   'Li4 Nb2 Al2'
_cell_volume   132.0
_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
  Li  Li0  4  0.45  0.45  0.28  1.0
  Nb  Nb1  2  0.4  0.5  0.0  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

Li Li Nb Al
Li2NbAl is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Li2NbAl clusters. Li(1) is bonded in a 3-coordinate geometry to one Li(1), one Nb(1), and one Al(1) atom. The Li(1)-Li(1) bond length is 0.53 Å. The Li(1)-Nb(1) bond length is 1.33 Å. The Li(1)-Al(1) bond length is 1.33 Å. Nb(1) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one Al(1) atom. The Nb(1)-Al(1) bond length is 0.53 Å. Al(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Nb(1) atom.