data_Li5V5(FeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   9.91
_cell_angle_alpha   94.9
_cell_angle_beta   94.9
_cell_angle_gamma   119.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V5(FeO6)2
_chemical_formula_sum   'Li5 V5 Fe2 O12'
_cell_volume   230.91
_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  0.53  0.77  0.32  1.0
  Li  Li1  1  0.72  0.27  0.46  1.0
  Li  Li2  1  0.03  0.77  0.45  1.0
  Li  Li3  1  0.84  0.27  0.3  1.0
  Li  Li4  1  0.62  0.24  0.0  1.0
  V  V5  1  0.06  0.7  0.4  1.0
  V  V6  1  0.5  0.7  0.37  1.0
  V  V7  1  0.78  0.69  0.88  1.0
  V  V8  1  0.62  0.29  0.0  1.0
  V  V9  1  0.78  0.78  0.88  1.0
  Fe  Fe10  1  0.62  0.27  0.0  1.0
  Fe  Fe11  1  0.78  0.74  0.88  1.0
  O  O12  1  0.29  0.2  0.56  1.0
  O  O13  1  0.27  0.2  0.2  1.0
  O  O14  1  0.55  0.23  0.73  1.0
  O  O15  1  0.01  0.23  0.03  1.0
  O  O16  1  0.81  0.78  0.54  1.0
  O  O17  1  0.75  0.78  0.23  1.0
  O  O18  1  0.75  0.25  0.72  1.0
  O  O19  1  0.81  0.25  0.05  1.0
  O  O20  1  0.7  0.83  0.5  1.0
  O  O21  1  0.86  0.83  0.27  1.0
  O  O22  1  0.11  0.71  0.71  1.0
  O  O23  1  0.45  0.71  0.06  1.0

data_Li5V5(FeO6)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   9.91
_cell_angle_alpha   94.9
_cell_angle_beta   94.9
_cell_angle_gamma   119.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V5(FeO6)2
_chemical_formula_sum   'Li5 V5 Fe2 O12'
_cell_volume   230.91
_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  0.03  0.77  0.45  1.0
  Li  Li1  1  0.53  0.77  0.32  1.0
  Li  Li2  1  0.62  0.24  0.0  1.0
  Li  Li3  1  0.72  0.27  0.46  1.0
  Li  Li4  1  0.84  0.27  0.3  1.0
  V  V5  1  0.06  0.7  0.4  1.0
  V  V6  1  0.5  0.7  0.37  1.0
  V  V7  1  0.62  0.29  0.0  1.0
  V  V8  1  0.78  0.69  0.88  1.0
  V  V9  1  0.78  0.78  0.88  1.0
  Fe  Fe10  1  0.62  0.27  0.0  1.0
  Fe  Fe11  1  0.78  0.74  0.88  1.0
  O  O12  1  0.01  0.23  0.03  1.0
  O  O13  1  0.11  0.71  0.71  1.0
  O  O14  1  0.27  0.2  0.2  1.0
  O  O15  1  0.29  0.2  0.56  1.0
  O  O16  1  0.45  0.71  0.06  1.0
  O  O17  1  0.55  0.23  0.73  1.0
  O  O18  1  0.7  0.83  0.5  1.0
  O  O19  1  0.75  0.78  0.23  1.0
  O  O20  1  0.75  0.25  0.72  1.0
  O  O21  1  0.81  0.25  0.05  1.0
  O  O22  1  0.81  0.78  0.54  1.0
  O  O23  1  0.86  0.83  0.27  1.0

Li Li Li Li Li V V V V V Fe Fe O O O O O O O O O O O O
Li Li Li Li Li V V V V V Fe Fe O O O O O O O O O O O O 0 6 o o o 0 13 o o o 0 23 o o o 1 3 o o o 1 12 o o o 2 5 o o o 2 12 o + o 2 22 o o o 3 5 + o o 3 13 + o o 3 13 o o o 4 10 o o o 4 13 o o o 4 19 o o o 4 23 o - o 6 13 o o o 7 11 o o o 7 22 + o o 7 23 o o + 8 10 o o o 8 13 o o o 8 19 o o o 8 23 o - o 8 23 o o o 9 11 o o o 9 22 + o o 9 23 o o + 10 13 o o o 10 19 o o o 10 23 o - o 10 23 o o o 11 22 + o o 11 23 o o + 12 16 - - o 12 14 o o o 12 22 o - o 13 21 - - o 13 17 - - o 13 17 o o o 13 23 o o o 13 15 o o o 13 19 - o o 14 18 o o o 14 22 + o o 14 22 o - o 15 19 - o o 15 23 o o o 15 23 - - o 16 20 o o o 16 22 + o o 17 21 o o o 17 23 o o o 18 22 + o o 19 23 o - o 21 23 o o o 
Li5V5(FeO6)2 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 120 degrees geometry to one V(2), one O(10), one O(12), and one O(6) atom. The Li(1)-V(2) bond length is 0.63 Å. The Li(1)-O(10) bond length is 1.74 Å. The Li(1)-O(12) bond length is 2.57 Å. The Li(1)-O(6) bond length is 1.50 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one Li(4), one V(1), one O(1), one O(5), one O(7), and one O(9) atom. The Li(2)-Li(4) bond length is 1.77 Å. The Li(2)-V(1) bond length is 2.28 Å. The Li(2)-O(1) bond length is 2.38 Å. The Li(2)-O(5) bond length is 2.53 Å. The Li(2)-O(7) bond length is 2.52 Å. The Li(2)-O(9) bond length is 2.32 Å. In the third Li site, Li(3) is bonded in a distorted bent 150 degrees geometry to one V(1), one O(1), one O(10), and one O(5) atom. The Li(3)-V(1) bond length is 0.67 Å. The Li(3)-O(1) bond length is 2.11 Å. The Li(3)-O(10) bond length is 2.06 Å. The Li(3)-O(5) bond length is 1.56 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one Li(2), one V(1), one O(10), one O(2), and one O(8) atom. The Li(4)-V(1) bond length is 2.04 Å. The Li(4)-O(10) bond length is 2.34 Å. The Li(4)-O(2) bond length is 2.67 Å. The Li(4)-O(8) bond length is 2.49 Å. In the fifth Li site, Li(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one O(12), and one O(8) atom. The Li(5)-Fe(1) bond length is 0.14 Å. The Li(5)-O(12) bond length is 2.58 Å. The Li(5)-O(8) bond length is 1.05 Å. There are five inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), one Li(4), and one O(10) atom. The V(1)-O(10) bond length is 1.97 Å. In the second V site, V(2) is bonded in a distorted bent 120 degrees geometry to one Li(1), one O(2), and one O(9) atom. The V(2)-O(2) bond length is 2.60 Å. The V(2)-O(9) bond length is 1.48 Å. In the third V site, V(3) is bonded in a single-bond geometry to one Fe(2), one O(11), and one O(3) atom. The V(3)-Fe(2) bond length is 0.23 Å. The V(3)-O(11) bond length is 2.49 Å. The V(3)-O(3) bond length is 2.38 Å. In the fourth V site, V(4) is bonded in a single-bond geometry to one Fe(1), one O(12), and one O(2) atom. The V(4)-Fe(1) bond length is 0.10 Å. The V(4)-O(12) bond length is 2.79 Å. The V(4)-O(2) bond length is 2.77 Å. In the fifth V site, V(5) is bonded in a distorted single-bond geometry to one Fe(2), one O(12), and one O(4) atom. The V(5)-Fe(2) bond length is 0.23 Å. The V(5)-O(12) bond length is 2.44 Å. The V(5)-O(4) bond length is 2.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to one Li(5) and one V(4) atom. In the second Fe site, Fe(2) is bonded in a linear geometry to one V(3) and one V(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Li(2) and one Li(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one V(3) and one O(7) atom. The O(3)-O(7) bond length is 1.06 Å. In the fourth O site, O(4) is bonded in a water-like geometry to one V(5) and one O(8) atom. The O(4)-O(8) bond length is 1.12 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), and one O(9) atom. The O(5)-O(9) bond length is 0.77 Å. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Li(1) and one O(10) atom. The O(6)-O(10) bond length is 0.57 Å. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(2) and one O(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Li(4), one Li(5), and one O(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one O(5) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one V(1), and one O(6) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one V(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one V(4), and one V(5) atom.