data_LiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   7.56
_cell_angle_alpha   101.81
_cell_angle_beta   101.81
_cell_angle_gamma   26.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb
_chemical_formula_sum   'Li3 Nb3'
_cell_volume   107.18
_cell_formula_units_Z   3
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  Li0  1  0.48  0.0  0.28  1.0
  Li  Li1  1  0.88  0.0  0.31  1.0
  Li  Li2  1  0.94  0.0  0.2  1.0
  Nb  Nb3  1  0.6  0.0  0.86  1.0
  Nb  Nb4  1  0.71  0.0  0.73  1.0
  Nb  Nb5  1  0.63  0.0  0.97  1.0

data_LiNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   5.73
_cell_length_c   7.56
_cell_angle_alpha   101.81
_cell_angle_beta   90.0
_cell_angle_gamma   103.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb
_chemical_formula_sum   'Li3 Nb3'
_cell_volume   107.18
_cell_formula_units_Z   3
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  Li0  1  0.0  0.06  0.8  1.0
  Li  Li1  1  0.0  0.12  0.69  1.0
  Li  Li2  1  0.0  0.52  0.72  1.0
  Nb  Nb3  1  0.0  0.29  0.27  1.0
  Nb  Nb4  1  0.0  0.37  0.03  1.0
  Nb  Nb5  1  0.0  0.4  0.14  1.0

Li Li Li Nb Nb Nb
NbLi crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Nb(2), and one Nb(3) atom. The Li(1)-Li(2) bond length is 2.29 Å. The Li(1)-Li(3) bond length is 2.98 Å. Both Li(1)-Li(1) bond lengths are 2.60 Å. The Li(1)-Nb(2) bond length is 3.43 Å. The Li(1)-Nb(3) bond length is 2.69 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(1) and one Li(3) atom. The Li(2)-Li(3) bond length is 0.95 Å. In the third Li site, Li(3) is bonded in a water-like geometry to one Li(1), one Li(2), and one Nb(3) atom. The Li(3)-Nb(3) bond length is 2.25 Å. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted bent 150 degrees geometry to one Nb(2) and one Nb(3) atom. The Nb(1)-Nb(2) bond length is 1.23 Å. The Nb(1)-Nb(3) bond length is 0.80 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Li(1) and one Nb(1) atom. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one Nb(1) atom.