data_LiV4Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV4Ga
_chemical_formula_sum   'Li1 V4 Ga1'
_cell_volume   86.86
_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  0.63  0.4  0.63  1.0
  V  V3  1  0.4  0.63  0.63  1.0
  V  V4  1  0.4  0.4  0.4  1.0
  V  V5  1  0.63  0.63  0.4  1.0
  Ga  Ga0  1  0.76  0.76  0.76  1.0

data_LiV4Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiV4Ga
_chemical_formula_sum   'Li3 V12 Ga3'
_cell_volume   260.59
_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  0.15  0.07  0.45  1.0
  V  V2  3  0.0  0.0  0.6  1.0
  Ga  Ga3  3  0.0  0.0  0.24  1.0

Li V V V V Ga
LiV4Ga crystallizes in the trigonal R3m space group. Li(1) is bonded in a 10-coordinate geometry to three equivalent V(1), three equivalent V(2), and four equivalent Ga(1) atoms. All Li(1)-V(1) bond lengths are 2.62 Å. All Li(1)-V(2) bond lengths are 2.99 Å. There is one shorter (2.95 Å) and three longer (3.08 Å) Li(1)-Ga(1) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one Li(1), one V(2), two equivalent V(1), and two equivalent Ga(1) atoms. The V(1)-V(2) bond length is 1.94 Å. Both V(1)-V(1) bond lengths are 1.12 Å. There is one shorter (2.58 Å) and one longer (2.72 Å) V(1)-Ga(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 Ga(1) atoms. All V(2)-Ga(1) bond lengths are 2.88 Å. Ga(1) is bonded in a 13-coordinate geometry to four equivalent Li(1), three equivalent V(2), and six equivalent V(1) atoms.