data_Li5V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.36
_cell_angle_beta   60.36
_cell_angle_gamma   60.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V4O8
_chemical_formula_sum   'Li5 V4 O8'
_cell_volume   157.3
_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  0.74  0.27  0.42  1.0
  Li  Li1  1  0.0  0.0  0.49  1.0
  Li  Li2  1  0.26  0.27  0.42  1.0
  Li  Li3  1  0.0  0.0  0.84  1.0
  Li  Li4  1  0.0  0.46  0.42  1.0
  V  V5  1  0.52  0.12  0.93  1.0
  V  V6  1  0.48  0.12  0.93  1.0
  V  V7  1  0.0  0.76  0.93  1.0
  V  V8  1  0.0  0.0  0.38  1.0
  O  O9  1  0.54  0.16  0.7  1.0
  O  O10  1  0.0  0.68  0.7  1.0
  O  O11  1  0.0  0.0  0.04  1.0
  O  O12  1  0.46  0.16  0.7  1.0
  O  O13  1  0.0  0.0  0.73  1.0
  O  O14  1  0.53  0.85  0.06  1.0
  O  O15  1  0.0  0.3  0.06  1.0
  O  O16  1  0.47  0.85  0.06  1.0

data_Li5V4O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   60.36
_cell_angle_beta   60.36
_cell_angle_gamma   60.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V4O8
_chemical_formula_sum   'Li5 V4 O8'
_cell_volume   157.3
_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  0.16  1.0
  Li  Li1  1  0.0  0.0  0.51  1.0
  Li  Li2  1  0.54  -0.0  0.58  1.0
  Li  Li3  1  0.73  0.26  0.58  1.0
  Li  Li4  1  0.73  0.74  0.58  1.0
  V  V5  1  0.0  0.0  0.62  1.0
  V  V6  1  0.24  -0.0  0.07  1.0
  V  V7  1  0.88  0.48  0.07  1.0
  V  V8  1  0.88  0.52  0.07  1.0
  O  O9  1  0.0  0.0  0.27  1.0
  O  O10  1  0.0  0.0  0.96  1.0
  O  O11  1  0.15  0.47  0.94  1.0
  O  O12  1  0.15  0.53  0.94  1.0
  O  O13  1  0.32  -0.0  0.3  1.0
  O  O14  1  0.7  -0.0  0.94  1.0
  O  O15  1  0.84  0.46  0.3  1.0
  O  O16  1  0.84  0.54  0.3  1.0

Li Li Li Li Li V V V V O O O O O O O O
Li Li Li Li Li V V V V O O O O O O O O 0 12 o o o 0 9 o o o 0 8 + o o 0 1 + o o 0 15 + o o 1 8 o o o 1 10 o - o 1 15 o o o 2 4 o o o 3 13 o o o 3 7 o - o 3 11 o o + 5 6 o o o 7 13 o + o 7 10 o o o 8 10 o - o 8 15 o o o 9 12 o o o 10 13 o + o 10 15 o o + 11 15 o o o 14 16 o o o 
Li5V4O8 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one V(4), one O(1), and one O(7) atom. The Li(1)-V(4) bond length is 1.65 Å. The Li(1)-O(1) bond length is 1.56 Å. The Li(1)-O(7) bond length is 1.94 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one V(4), one O(2), and one O(5) atom. The Li(2)-V(4) bond length is 0.67 Å. The Li(2)-O(2) bond length is 1.70 Å. The Li(2)-O(5) bond length is 1.48 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Li(5), one O(4), and one O(5) atom. The Li(3)-Li(5) bond length is 1.42 Å. The Li(3)-O(4) bond length is 2.19 Å. The Li(3)-O(5) bond length is 2.30 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one V(3), one O(3), and one O(5) atom. The Li(4)-V(3) bond length is 1.29 Å. The Li(4)-O(3) bond length is 1.20 Å. The Li(4)-O(5) bond length is 0.64 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one Li(3), one V(3), one O(2), and one O(5) atom. The Li(5)-V(3) bond length is 2.61 Å. The Li(5)-O(2) bond length is 2.66 Å. The Li(5)-O(5) bond length is 2.45 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one V(2) and one O(6) atom. The V(1)-V(2) bond length is 0.25 Å. The V(1)-O(6) bond length is 1.42 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one V(1), one O(1), one O(4), one O(6), and one O(8) atom. The V(2)-O(1) bond length is 1.15 Å. The V(2)-O(4) bond length is 1.33 Å. The V(2)-O(6) bond length is 1.37 Å. The V(2)-O(8) bond length is 1.44 Å. In the third V site, V(3) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. The V(3)-O(2) bond length is 1.62 Å. The V(3)-O(3) bond length is 1.87 Å. The V(3)-O(5) bond length is 1.37 Å. The V(3)-O(6) bond length is 2.39 Å. The V(3)-O(7) bond length is 2.46 Å. In the fourth V site, V(4) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one O(7), and one O(8) atom. The V(4)-O(7) bond length is 1.86 Å. The V(4)-O(8) bond length is 2.52 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one O(4) atom. The O(1)-O(4) bond length is 0.49 Å. In the second O site, O(2) is bonded in an L-shaped geometry to one Li(2), one Li(5), and one V(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(4) and one V(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), one Li(4), one Li(5), and one V(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one V(1), one V(2), one V(3), and one O(8) atom. The O(6)-O(8) bond length is 0.33 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one V(4), and one O(6) atom.