data_Li6VCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6VCl8
_chemical_formula_sum   'Li6 V1 Cl8'
_cell_volume   275.67
_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  0.58  0.58  0.17  1.0
  Li  Li1  1  0.58  0.0  0.58  1.0
  Li  Li2  1  0.0  0.58  0.58  1.0
  Li  Li3  1  0.17  0.58  0.58  1.0
  Li  Li4  1  0.58  0.17  0.58  1.0
  Li  Li5  1  0.58  0.58  0.0  1.0
  V  V6  1  0.0  0.0  0.0  1.0
  Cl  Cl7  1  0.17  0.85  0.17  1.0
  Cl  Cl8  1  0.58  0.58  0.58  1.0
  Cl  Cl9  1  0.75  0.75  0.75  1.0
  Cl  Cl10  1  0.17  0.48  0.17  1.0
  Cl  Cl11  1  0.85  0.17  0.17  1.0
  Cl  Cl12  1  0.48  0.17  0.17  1.0
  Cl  Cl13  1  0.17  0.17  0.85  1.0
  Cl  Cl14  1  0.17  0.17  0.48  1.0

data_Li6VCl8
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   17.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li6VCl8
_chemical_formula_sum   'Li18 V3 Cl24'
_cell_volume   827.01
_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  9  0.06  0.53  0.94  1.0
  Li  Li1  9  0.19  0.39  0.22  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  9  0.11  0.21  0.73  1.0
  Cl  Cl4  9  0.21  0.11  0.94  1.0
  Cl  Cl5  3  0.0  0.0  0.25  1.0
  Cl  Cl6  3  0.0  0.0  0.42  1.0

Li Li Li Li Li Li V Cl Cl Cl Cl Cl Cl Cl Cl
Li Li Li Li Li Li V Cl Cl Cl Cl Cl Cl Cl Cl 0 5 o o o 0 8 o o o 1 4 o o o 1 8 o - o 1 9 o - o 2 3 o o o 2 8 - o o 2 9 - o o 3 8 o o o 4 8 o o o 5 8 o o - 5 9 o o - 6 11 - o o 6 7 o - o 6 13 o o - 7 10 o o o 8 9 o o o 10 14 o o o 10 12 o o o 11 12 o o o 12 14 o o o 13 14 o o o 
Li6VCl8 crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2), one Cl(2), and two equivalent Cl(1) atoms. The Li(1)-Li(2) bond length is 1.21 Å. The Li(1)-Cl(2) bond length is 3.05 Å. Both Li(1)-Cl(1) bond lengths are 2.67 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(1), one Cl(2), one Cl(3), and two equivalent Cl(4) atoms. The Li(2)-Cl(2) bond length is 3.05 Å. The Li(2)-Cl(3) bond length is 1.82 Å. Both Li(2)-Cl(4) bond lengths are 2.99 Å. V(1) is bonded in a 3-coordinate geometry to three equivalent Cl(1) and three equivalent Cl(4) atoms. All V(1)-Cl(1) bond lengths are 1.71 Å. All V(1)-Cl(4) bond lengths are 3.08 Å. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), one V(1), and one Cl(4) atom. The Cl(1)-Cl(4) bond length is 2.66 Å. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Li(2) atoms. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to three equivalent Li(2) atoms. In the fourth Cl site, Cl(4) is bonded in a 6-coordinate geometry to two equivalent Li(2), one V(1), one Cl(1), and two equivalent Cl(4) atoms. Both Cl(4)-Cl(4) bond lengths are 2.32 Å.