data_LiYNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYNb
_chemical_formula_sum   'Li1 Y1 Nb1'
_cell_volume   83.98
_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  Y2  1  0.21  0.21  0.21  1.0
  Nb  Nb1  1  0.48  0.48  0.48  1.0

data_LiYNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYNb
_chemical_formula_sum   'Li3 Y3 Nb3'
_cell_volume   251.93
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.79  1.0
  Nb  Nb2  3  0.0  0.0  0.52  1.0

Li Y Nb
Li Y Nb 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o - - 0 2 - o - 0 2 - - o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
LiYNb is half-Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a 7-coordinate geometry to four equivalent Y(1) and three equivalent Nb(1) atoms. There is one shorter (2.57 Å) and three longer (3.18 Å) Li(1)-Y(1) bond lengths. All Li(1)-Nb(1) bond lengths are 3.32 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Nb(1) atoms. There are three shorter (2.96 Å) and one longer (3.16 Å) Y(1)-Nb(1) bond length. Nb(1) is bonded in a 7-coordinate geometry to three equivalent Li(1) and four equivalent Y(1) atoms.