data_LiYNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.55
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYNb2
_chemical_formula_sum   'Li1 Y1 Nb2'
_cell_volume   80.7
_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  Li0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.67  0.27  0.0  1.0
  Nb  Nb1  1  0.0  0.27  0.66  1.0
  Nb  Nb2  1  0.67  0.0  0.66  1.0

data_LiYNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.55
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYNb2
_chemical_formula_sum   'Li1 Y1 Nb2'
_cell_volume   80.7
_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  Li0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.67  0.27  -0.0  1.0
  Nb  Nb2  1  0.0  0.27  0.66  1.0
  Nb  Nb3  1  0.67  0.0  0.66  1.0

Li Y Nb Nb
Li Y Nb Nb 0 1 - o o 2 3 - o o 
LiYNb2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiYNb2 cluster. Li(1) is bonded in a 1-coordinate geometry to one Y(1), one Nb(1), and one Nb(2) atom. The Li(1)-Y(1) bond length is 1.67 Å. The Li(1)-Nb(1) bond length is 2.18 Å. The Li(1)-Nb(2) bond length is 2.11 Å. Y(1) is bonded in a 1-coordinate geometry to one Li(1), one Nb(1), and one Nb(2) atom. The Y(1)-Nb(1) bond length is 2.11 Å. The Y(1)-Nb(2) bond length is 2.18 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to one Li(1), one Y(1), and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 1.67 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Li(1), one Y(1), and one Nb(1) atom.