data_Li4VCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4VCd
_chemical_formula_sum   'Li4 V1 Cd1'
_cell_volume   95.41
_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  0.71  0.71  0.54  1.0
  Li  Li2  1  0.71  0.54  0.71  1.0
  Li  Li3  1  0.54  0.71  0.71  1.0
  Li  Li4  1  0.54  0.54  0.54  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.81  0.81  0.81  1.0

data_Li4VCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4VCd
_chemical_formula_sum   'Li12 V3 Cd3'
_cell_volume   286.23
_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  0.12  0.06  0.34  1.0
  Li  Li1  3  0.0  0.0  0.46  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Cd  Cd3  3  0.0  0.0  0.19  1.0

Li Li Li Li V Cd
Li Li Li Li V Cd 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 2 3 o o o 2 4 o + + 2 5 o o o 4 5 - - - 
Li4VCd crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one V(1), and one Cd(1) atom. The Li(1)-Li(2) bond length is 1.55 Å. Both Li(1)-Li(1) bond lengths are 0.90 Å. The Li(1)-V(1) bond length is 2.45 Å. The Li(1)-Cd(1) bond length is 2.05 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Cd(1) atoms. All Li(2)-Cd(1) bond lengths are 3.05 Å. V(1) is bonded to three equivalent Li(1) and one Cd(1) atom to form VLi3Cd trigonal pyramids that share corners with three equivalent Cd(1)Li6V pentagonal bipyramids. The V(1)-Cd(1) bond length is 2.34 Å. Cd(1) is bonded to three equivalent Li(1), three equivalent Li(2), and one V(1) atom to form distorted CdLi6V pentagonal bipyramids that share corners with six equivalent Cd(1)Li6V pentagonal bipyramids and corners with three equivalent V(1)Li3Cd trigonal pyramids.