data_LiHfNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfNb
_chemical_formula_sum   'Li1 Hf1 Nb1'
_cell_volume   68.16
_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  0.0  0.0  1.0
  Hf  Hf0  1  0.62  0.62  0.62  1.0
  Nb  Nb2  1  0.24  0.24  0.24  1.0

data_LiHfNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiHfNb
_chemical_formula_sum   'Li3 Hf3 Nb3'
_cell_volume   204.48
_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
  Hf  Hf1  3  0.0  0.0  0.38  1.0
  Nb  Nb2  3  0.0  0.0  0.76  1.0

Li Hf Nb
Li Hf Nb 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 + o o 
LiHfNb is alpha boron-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Hf(1) and four equivalent Nb(1) atoms to form distorted LiHf3Nb4 hexagonal pyramids that share corners with three equivalent Nb(1)Li4Hf3 hexagonal pyramids, corners with six equivalent Li(1)Hf3Nb4 hexagonal pyramids, edges with three equivalent Nb(1)Li4Hf3 hexagonal pyramids, and edges with six equivalent Li(1)Hf3Nb4 hexagonal pyramids. All Li(1)-Hf(1) bond lengths are 2.70 Å. There is one shorter (2.72 Å) and three longer (2.84 Å) Li(1)-Nb(1) bond lengths. Hf(1) is bonded in a hexagonal planar geometry to three equivalent Li(1) and three equivalent Nb(1) atoms. All Hf(1)-Nb(1) bond lengths are 2.70 Å. Nb(1) is bonded to four equivalent Li(1) and three equivalent Hf(1) atoms to form distorted NbLi4Hf3 hexagonal pyramids that share corners with three equivalent Li(1)Hf3Nb4 hexagonal pyramids, corners with six equivalent Nb(1)Li4Hf3 hexagonal pyramids, edges with three equivalent Li(1)Hf3Nb4 hexagonal pyramids, and edges with six equivalent Nb(1)Li4Hf3 hexagonal pyramids.