data_Li4VSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4VSi
_chemical_formula_sum   'Li4 V1 Si1'
_cell_volume   79.67
_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  0.56  0.56  0.27  1.0
  Li  Li1  1  0.56  0.27  0.56  1.0
  Li  Li2  1  0.27  0.56  0.56  1.0
  Li  Li3  1  0.27  0.27  0.27  1.0
  V  V5  1  0.71  0.71  0.71  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0

data_Li4VSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4VSi
_chemical_formula_sum   'Li12 V3 Si3'
_cell_volume   239.02
_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  0.19  0.09  0.54  1.0
  Li  Li1  3  0.0  0.0  0.73  1.0
  V  V2  3  0.0  0.0  0.29  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

Li Li Li Li V Si
Li4VSi 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), one V(1), and three equivalent Si(1) atoms. Both Li(1)-Li(1) bond lengths are 1.36 Å. The Li(1)-V(1) bond length is 2.26 Å. There are two shorter (2.92 Å) and one longer (3.14 Å) Li(1)-Si(1) bond length. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. All Li(2)-Si(1) bond lengths are 2.87 Å. V(1) is bonded in a 3-coordinate geometry to three equivalent Li(1) and three equivalent Si(1) atoms. All V(1)-Si(1) bond lengths are 2.83 Å. Si(1) is bonded in a 15-coordinate geometry to three equivalent Li(2), nine equivalent Li(1), and three equivalent V(1) atoms.