data_Li4V3Cr3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   6.0
_cell_length_c   7.88
_cell_angle_alpha   78.17
_cell_angle_beta   77.92
_cell_angle_gamma   72.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3Cr3O12
_chemical_formula_sum   'Li4 V3 Cr3 O12'
_cell_volume   226.02
_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  0.43  0.11  0.26  1.0
  Li  Li1  1  0.16  0.81  0.36  1.0
  Li  Li2  1  0.85  0.35  0.55  1.0
  Li  Li3  1  0.74  0.57  0.06  1.0
  V  V4  1  0.7  0.69  0.13  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  V  V6  1  0.89  0.23  0.48  1.0
  Cr  Cr7  1  0.24  0.95  0.34  1.0
  Cr  Cr8  1  0.35  0.96  0.27  1.0
  Cr  Cr9  1  0.3  0.46  0.81  1.0
  O  O10  1  0.93  0.89  0.87  1.0
  O  O11  1  0.4  0.64  0.58  1.0
  O  O12  1  0.21  0.8  0.55  1.0
  O  O13  1  0.85  0.04  0.04  1.0
  O  O14  1  0.51  0.61  0.21  1.0
  O  O15  1  0.48  0.05  0.74  1.0
  O  O16  1  0.11  0.87  0.87  1.0
  O  O17  1  0.08  0.3  0.4  1.0
  O  O18  1  0.74  0.88  0.57  1.0
  O  O19  1  0.38  0.12  0.06  1.0
  O  O20  1  0.19  0.28  0.04  1.0
  O  O21  1  0.66  0.03  0.74  1.0

data_Li4V3Cr3O12
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   6.0
_cell_length_c   7.88
_cell_angle_alpha   78.17
_cell_angle_beta   77.92
_cell_angle_gamma   72.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3Cr3O12
_chemical_formula_sum   'Li4 V3 Cr3 O12'
_cell_volume   226.02
_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  0.16  0.81  0.36  1.0
  Li  Li1  1  0.43  0.11  0.26  1.0
  Li  Li2  1  0.74  0.57  0.06  1.0
  Li  Li3  1  0.85  0.35  0.55  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.7  0.69  0.13  1.0
  V  V6  1  0.89  0.23  0.48  1.0
  Cr  Cr7  1  0.24  0.95  0.34  1.0
  Cr  Cr8  1  0.3  0.46  0.81  1.0
  Cr  Cr9  1  0.35  0.96  0.27  1.0
  O  O10  1  0.08  0.3  0.4  1.0
  O  O11  1  0.11  0.87  0.87  1.0
  O  O12  1  0.19  0.28  0.04  1.0
  O  O13  1  0.21  0.8  0.55  1.0
  O  O14  1  0.38  0.12  0.06  1.0
  O  O15  1  0.4  0.64  0.58  1.0
  O  O16  1  0.48  0.05  0.74  1.0
  O  O17  1  0.51  0.61  0.21  1.0
  O  O18  1  0.66  0.03  0.74  1.0
  O  O19  1  0.74  0.88  0.57  1.0
  O  O20  1  0.85  0.04  0.04  1.0
  O  O21  1  0.93  0.89  0.87  1.0

Li Li Li Li V V V Cr Cr Cr O O O O O O O O O O O O
Li Li Li Li V V V Cr Cr Cr O O O O O O O O O O O O 0 8 o - o 1 7 o o o 2 6 o o o 3 4 o o o 4 14 o o o 5 13 - o o 6 17 + o o 7 8 o o o 9 20 o o + 9 11 o o o 10 16 + o o 11 12 o o o 15 21 o o o 15 18 o - o 18 21 o + o 19 20 o o o 
Li4V3Cr3O12 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Cr(2) and one O(10) atom. The Li(1)-Cr(2) bond length is 1.04 Å. The Li(1)-O(10) bond length is 1.57 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Cr(1), one O(3), and one O(9) atom. The Li(2)-Cr(1) bond length is 1.04 Å. The Li(2)-O(3) bond length is 1.57 Å. The Li(2)-O(9) bond length is 2.46 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one V(3), one O(12), and one O(2) atom. The Li(3)-V(3) bond length is 0.93 Å. The Li(3)-O(12) bond length is 2.48 Å. The Li(3)-O(2) bond length is 2.49 Å. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one V(1) and one O(11) atom. The Li(4)-V(1) bond length is 0.93 Å. The Li(4)-O(11) bond length is 2.49 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted L-shaped geometry to one Li(4) and one O(5) atom. The V(1)-O(5) bond length is 1.21 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to one O(1), one O(11), one O(4), and one O(7) atom. The V(2)-O(1) bond length is 1.47 Å. The V(2)-O(11) bond length is 2.25 Å. The V(2)-O(4) bond length is 0.76 Å. The V(2)-O(7) bond length is 1.36 Å. In the third V site, V(3) is bonded in a distorted L-shaped geometry to one Li(3), one O(12), one O(8), and one O(9) atom. The V(3)-O(12) bond length is 2.38 Å. The V(3)-O(8) bond length is 1.21 Å. The V(3)-O(9) bond length is 2.36 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one Li(2), one Cr(2), one O(3), and one O(8) atom. The Cr(1)-Cr(2) bond length is 0.71 Å. The Cr(1)-O(3) bond length is 1.72 Å. The Cr(1)-O(8) bond length is 2.14 Å. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to one Li(1), one Cr(1), one O(10), and one O(5) atom. The Cr(2)-O(10) bond length is 1.72 Å. The Cr(2)-O(5) bond length is 2.14 Å. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(6), and one O(7) atom. The Cr(3)-O(11) bond length is 1.98 Å. The Cr(3)-O(2) bond length is 1.98 Å. The Cr(3)-O(6) bond length is 2.48 Å. The Cr(3)-O(7) bond length is 2.48 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one V(2), one O(12), and one O(7) atom. The O(1)-O(12) bond length is 1.85 Å. The O(1)-O(7) bond length is 0.91 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Cr(3), and one O(3) atom. The O(2)-O(3) bond length is 1.16 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one V(1) and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Cr(3) and one O(12) atom. The O(6)-O(12) bond length is 0.91 Å. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(2), one Cr(3), and one O(1) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one V(3) and one Cr(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one O(12) atom. The O(9)-O(12) bond length is 1.64 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one O(11) atom. The O(10)-O(11) bond length is 1.16 Å. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(4), one V(2), one Cr(3), and one O(10) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Li(3), one V(3), one O(1), one O(6), and one O(9) atom.