data_Li4VW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4VW
_chemical_formula_sum   'Li4 V1 W1'
_cell_volume   79.27
_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  0.56  0.56  0.26  1.0
  Li  Li1  1  0.56  0.26  0.56  1.0
  Li  Li2  1  0.26  0.56  0.56  1.0
  Li  Li3  1  0.26  0.26  0.26  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  W  W5  1  0.7  0.7  0.7  1.0

data_Li4VW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4VW
_chemical_formula_sum   'Li12 V3 W3'
_cell_volume   237.8
_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  0.2  0.1  0.54  1.0
  Li  Li1  3  0.0  0.0  0.74  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.3  1.0

Li Li Li Li V W
Li Li Li Li V W 0 1 o o o 0 2 o o o 0 3 + o o 0 3 o + o 0 3 o o o 0 4 + + o 0 4 + o o 0 4 o + o 0 5 o o - 1 2 o o o 1 3 + o o 1 3 o o + 1 3 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 5 o - o 2 3 o + o 2 3 o o + 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 5 - o o 3 4 o o o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - o 4 5 - o - 4 5 o - - 
Li4VW 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 two equivalent Li(1), three equivalent Li(2), three equivalent V(1), and one W(1) atom. Both Li(1)-Li(1) bond lengths are 1.45 Å. There is one shorter (2.50 Å) and two longer (2.93 Å) Li(1)-Li(2) bond lengths. There are two shorter (2.89 Å) and one longer (3.13 Å) Li(1)-V(1) bond length. The Li(1)-W(1) bond length is 2.21 Å. In the second Li site, Li(2) is bonded in a 16-coordinate geometry to nine equivalent Li(1), four equivalent V(1), and three equivalent W(1) atoms. There are three shorter (2.92 Å) and one longer (3.07 Å) Li(2)-V(1) bond length. All Li(2)-W(1) bond lengths are 3.08 Å. V(1) is bonded in a 16-coordinate geometry to four equivalent Li(2), nine equivalent Li(1), and three equivalent W(1) atoms. All V(1)-W(1) bond lengths are 2.82 Å. W(1) is bonded in a 3-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and three equivalent V(1) atoms.