data_LiV2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Bi
_chemical_formula_sum   'Li1 V2 Bi1'
_cell_volume   65.43
_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
  V  V2  1  0.8  0.8  0.8  1.0
  V  V3  1  0.2  0.2  0.2  1.0
  Bi  Bi0  1  0.6  0.6  0.6  1.0

data_LiV2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiV2Bi
_chemical_formula_sum   'Li3 V6 Bi3'
_cell_volume   196.28
_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
  V  V1  3  0.0  0.0  0.2  1.0
  V  V2  3  0.0  0.0  0.8  1.0
  Bi  Bi3  3  0.0  0.0  0.4  1.0

Li V V Bi
Li V V Bi 0 1 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 
LiV2Bi crystallizes in the trigonal R3m space group. Li(1) is bonded in a 5-coordinate geometry to one V(1), one V(2), and three equivalent Bi(1) atoms. The Li(1)-V(1) bond length is 2.25 Å. The Li(1)-V(2) bond length is 2.20 Å. All Li(1)-Bi(1) bond lengths are 2.72 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a linear geometry to one Li(1) and four equivalent Bi(1) atoms. There is one shorter (2.20 Å) and three longer (3.01 Å) V(1)-Bi(1) bond lengths. In the second V site, V(2) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Bi(1) atoms. All V(2)-Bi(1) bond lengths are 2.72 Å. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent V(2), and four equivalent V(1) atoms.