data_Li4V3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   59.4
_cell_angle_beta   59.4
_cell_angle_gamma   59.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3CoO8
_chemical_formula_sum   'Li4 V3 Co1 O8'
_cell_volume   145.96
_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  0.0  1.0
  Li  Li1  1  0.47  0.15  0.87  1.0
  Li  Li2  1  0.0  0.7  0.87  1.0
  Li  Li3  1  0.53  0.15  0.87  1.0
  V  V4  1  0.53  0.85  0.43  1.0
  V  V5  1  0.0  0.3  0.43  1.0
  V  V6  1  0.47  0.85  0.43  1.0
  Co  Co7  1  0.0  0.0  0.3  1.0
  O  O8  1  0.0  0.0  0.05  1.0
  O  O9  1  0.57  0.83  0.2  1.0
  O  O10  1  0.0  0.35  0.2  1.0
  O  O11  1  0.0  0.0  0.55  1.0
  O  O12  1  0.43  0.83  0.2  1.0
  O  O13  1  0.43  0.17  0.41  1.0
  O  O14  1  0.0  0.65  0.41  1.0
  O  O15  1  0.57  0.17  0.41  1.0

data_Li4V3CoO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.94
_cell_angle_alpha   60.3
_cell_angle_beta   60.3
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3CoO8
_chemical_formula_sum   'Li4 V3 Co1 O8'
_cell_volume   145.96
_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  0.0  1.0
  Li  Li1  1  0.3  0.13  0.57  1.0
  Li  Li2  1  0.85  0.13  0.55  1.0
  Li  Li3  1  0.85  0.13  0.49  1.0
  V  V4  1  0.15  0.57  0.81  1.0
  V  V5  1  0.15  0.57  0.75  1.0
  V  V6  1  0.7  0.57  0.74  1.0
  Co  Co7  1  0.0  0.7  0.3  1.0
  O  O8  1  0.0  0.45  0.55  1.0
  O  O9  1  0.0  0.95  0.05  1.0
  O  O10  1  0.17  0.8  0.59  1.0
  O  O11  1  0.17  0.8  0.45  1.0
  O  O12  1  0.35  0.59  0.06  1.0
  O  O13  1  0.65  0.8  0.55  1.0
  O  O14  1  0.83  0.59  0.15  1.0
  O  O15  1  0.83  0.59  0.01  1.0

Li Li Li Li V V V Co O O O O O O O O
Li Li Li Li V V V Co O O O O O O O O 0 8 o o o 0 2 o - - 0 7 o o o 0 14 o - o 1 3 o o o 2 10 o o + 2 11 o + o 4 6 o o o 5 11 o o o 5 10 o o o 5 14 o o o 7 8 o o o 7 11 o o o 7 14 o - o 8 14 o - o 9 12 o o o 13 15 o o o 
Li4V3CoO8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(1) atom. The Li(1)-O(1) bond length is 0.32 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(4), one O(3), one O(5), and one O(8) atom. The Li(2)-Li(4) bond length is 0.35 Å. The Li(2)-O(3) bond length is 2.54 Å. The Li(2)-O(5) bond length is 1.94 Å. The Li(2)-O(8) bond length is 2.42 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. The Li(3)-O(2) bond length is 2.32 Å. The Li(3)-O(3) bond length is 2.00 Å. The Li(3)-O(4) bond length is 1.82 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one Li(2), one O(2), and one O(4) atom. The Li(4)-O(2) bond length is 1.94 Å. The Li(4)-O(4) bond length is 2.44 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one V(3), one O(2), one O(6), one O(7), and one O(8) atom. The V(1)-V(3) bond length is 0.35 Å. The V(1)-O(2) bond length is 1.37 Å. The V(1)-O(6) bond length is 1.65 Å. The V(1)-O(7) bond length is 2.37 Å. The V(1)-O(8) bond length is 1.99 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(6), and one O(7) atom. The V(2)-O(3) bond length is 1.29 Å. The V(2)-O(4) bond length is 1.56 Å. The V(2)-O(6) bond length is 2.21 Å. The V(2)-O(7) bond length is 2.01 Å. In the third V site, V(3) is bonded in a distorted water-like geometry to one V(1), one O(2), one O(5), and one O(6) atom. The V(3)-O(2) bond length is 1.27 Å. The V(3)-O(5) bond length is 1.62 Å. The V(3)-O(6) bond length is 1.76 Å. Co(1) is bonded in a distorted octahedral geometry to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. The Co(1)-O(1) bond length is 1.48 Å. The Co(1)-O(3) bond length is 1.83 Å. The Co(1)-O(4) bond length is 1.48 Å. The Co(1)-O(5) bond length is 2.08 Å. The Co(1)-O(7) bond length is 1.83 Å. The Co(1)-O(8) bond length is 2.08 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1) and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one V(1), one V(3), and one O(5) atom. The O(2)-O(5) bond length is 0.82 Å. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one V(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), one V(2), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one V(3), one Co(1), and one O(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one O(8) atom. The O(6)-O(8) bond length is 0.82 Å. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Co(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one Co(1), and one O(6) atom.