data_LiV4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV4Ag
_chemical_formula_sum   'Li1 V4 Ag1'
_cell_volume   87.6
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.42  0.42  0.63  1.0
  V  V3  1  0.42  0.63  0.42  1.0
  V  V4  1  0.63  0.42  0.42  1.0
  V  V5  1  0.63  0.63  0.63  1.0
  Ag  Ag0  1  0.29  0.29  0.29  1.0

data_LiV4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiV4Ag
_chemical_formula_sum   'Li3 V12 Ag3'
_cell_volume   262.79
_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  0.07  0.14  0.51  1.0
  V  V2  3  0.0  0.0  0.37  1.0
  Ag  Ag3  3  0.0  0.0  0.71  1.0

Li V V V V Ag
LiV4Ag 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 Ag(1) atoms. All Li(1)-V(1) bond lengths are 2.99 Å. All Li(1)-V(2) bond lengths are 2.92 Å. All Li(1)-Ag(1) bond lengths are 2.93 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Li(1), one V(2), two equivalent V(1), and two equivalent Ag(1) atoms. The V(1)-V(2) bond length is 1.76 Å. Both V(1)-V(1) bond lengths are 1.02 Å. There is one shorter (2.55 Å) and one longer (2.79 Å) V(1)-Ag(1) bond length. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent V(1), and three equivalent Ag(1) atoms. All V(2)-Ag(1) bond lengths are 2.88 Å. Ag(1) is bonded to three equivalent Li(1), three equivalent V(2), and six equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing AgLi3V9 cuboctahedra.