data_LiZrNbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrNbBi
_chemical_formula_sum   'Li1 Zr1 Nb1 Bi1'
_cell_volume   81.68
_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
  Zr  Zr3  1  0.17  0.17  0.17  1.0
  Nb  Nb2  1  0.44  0.44  0.44  1.0
  Bi  Bi0  1  0.72  0.72  0.72  1.0

data_LiZrNbBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiZrNbBi
_chemical_formula_sum   'Li3 Zr3 Nb3 Bi3'
_cell_volume   245.03
_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
  Zr  Zr1  3  0.0  0.0  0.83  1.0
  Nb  Nb2  3  0.0  0.0  0.56  1.0
  Bi  Bi3  3  0.0  0.0  0.28  1.0

Li Zr Nb Bi
Li Zr Nb Bi 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
LiZrNbBi crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to one Zr(1), three equivalent Nb(1), and four equivalent Bi(1) atoms. The Li(1)-Zr(1) bond length is 1.97 Å. All Li(1)-Nb(1) bond lengths are 3.10 Å. There are three shorter (2.89 Å) and one longer (3.32 Å) Li(1)-Bi(1) bond length. Zr(1) is bonded in a distorted single-bond geometry to one Li(1), four equivalent Nb(1), and three equivalent Bi(1) atoms. There are three shorter (2.89 Å) and one longer (3.32 Å) Zr(1)-Nb(1) bond length. All Zr(1)-Bi(1) bond lengths are 3.10 Å. Nb(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Zr(1), and four equivalent Bi(1) atoms. There are three shorter (2.89 Å) and one longer (3.32 Å) Nb(1)-Bi(1) bond length. Bi(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), three equivalent Zr(1), and four equivalent Nb(1) atoms.