data_LiV4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV4Ru
_chemical_formula_sum   'Li1 V4 Ru1'
_cell_volume   82.66
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.6  0.6  0.32  1.0
  V  V3  1  0.6  0.32  0.6  1.0
  V  V4  1  0.32  0.6  0.6  1.0
  V  V5  1  0.32  0.32  0.32  1.0
  Ru  Ru1  1  0.73  0.73  0.73  1.0

data_LiV4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiV4Ru
_chemical_formula_sum   'Li3 V12 Ru3'
_cell_volume   247.97
_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  9  0.19  0.09  0.5  1.0
  V  V2  3  0.0  0.0  0.68  1.0
  Ru  Ru3  3  0.0  0.0  0.27  1.0

Li V V V V Ru
Li V V V V Ru 0 1 - - o 0 1 - o o 0 1 o - o 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 2 - o - 0 2 - o o 0 2 o o - 0 4 - o o 0 4 o - o 0 4 o o - 0 3 o - - 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o + o 1 4 o o o 1 5 o o o 1 5 o o - 2 3 o o o 2 4 + o o 2 4 o o + 2 4 o o o 2 5 o o o 2 5 o - o 3 4 o + o 3 4 o o + 3 4 o o o 3 5 o o o 3 5 - o o 4 5 - o o 4 5 o - o 4 5 o o - 
LiV4Ru crystallizes in the trigonal R3m space group. Li(1) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent V(2), and three equivalent Ru(1) atoms. All Li(1)-V(1) bond lengths are 2.80 Å. All Li(1)-V(2) bond lengths are 2.83 Å. All Li(1)-Ru(1) bond lengths are 2.92 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one Li(1), two equivalent V(1), and one Ru(1) atom. Both V(1)-V(1) bond lengths are 1.38 Å. The V(1)-Ru(1) bond length is 2.41 Å. In the second V site, V(2) is bonded in a 3-coordinate geometry to three equivalent Li(1) atoms. Ru(1) is bonded in a 3-coordinate geometry to three equivalent Li(1) and three equivalent V(1) atoms.