data_Li2CrCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   59.2
_cell_angle_beta   59.2
_cell_angle_gamma   59.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCo3O8
_chemical_formula_sum   'Li2 Cr1 Co3 O8'
_cell_volume   134.44
_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  0.37  1.0
  Li  Li1  1  0.0  0.0  0.88  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.43  0.82  0.38  1.0
  Co  Co4  1  0.57  0.82  0.38  1.0
  Co  Co5  1  0.0  0.35  0.38  1.0
  O  O6  1  0.43  0.9  0.09  1.0
  O  O7  1  0.57  0.9  0.09  1.0
  O  O8  1  0.0  0.0  0.88  1.0
  O  O9  1  0.0  0.19  0.09  1.0
  O  O10  1  0.0  0.81  0.16  1.0
  O  O11  1  0.0  0.0  0.38  1.0
  O  O12  1  0.43  0.1  0.16  1.0
  O  O13  1  0.57  0.1  0.16  1.0

data_Li2CrCo3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.79
_cell_angle_alpha   60.4
_cell_angle_beta   60.4
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCo3O8
_chemical_formula_sum   'Li2 Cr1 Co3 O8'
_cell_volume   134.44
_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  0.12  0.88  1.0
  Li  Li1  1  0.0  0.63  0.37  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.18  0.62  0.63  1.0
  Co  Co4  1  0.18  0.62  0.77  1.0
  Co  Co5  1  0.65  0.62  0.73  1.0
  O  O6  1  0.0  0.12  0.88  1.0
  O  O7  1  0.0  0.62  0.38  1.0
  O  O8  1  0.1  0.91  0.43  1.0
  O  O9  1  0.1  0.91  0.56  1.0
  O  O10  1  0.19  0.84  0.97  1.0
  O  O11  1  0.81  0.91  0.28  1.0
  O  O12  1  0.9  0.84  0.69  1.0
  O  O13  1  0.9  0.84  0.83  1.0

Li Li Cr Co Co Co O O O O O O O O 0 11 o o o 0 5 o o o 0 9 o o o 1 8 o o o 1 2 o o + 2 8 o o - 2 9 o o o 2 10 o - o 3 4 o o o 5 11 o o o 5 9 o o o 5 8 o o o 5 12 o o o 5 10 o o o 6 7 o o o 9 11 o o o 12 13 o o o 
Li2CrCo3O8 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one O(1), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(4) bond length is 1.43 Å. The Li(1)-O(6) bond length is 0.03 Å. In the second Li site, Li(2) is bonded in a distorted linear geometry to one Cr(1) and one O(3) atom. The Li(2)-Cr(1) bond length is 0.68 Å. The Li(2)-O(3) bond length is 0.03 Å. Cr(1) is bonded in a 3-coordinate geometry to one Li(2), one O(4), one O(5), and one O(8) atom. The Cr(1)-O(4) bond length is 1.45 Å. The Cr(1)-O(5) bond length is 1.03 Å. The Cr(1)-O(8) bond length is 2.05 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one Co(2), one O(1), one O(2), one O(6), and one O(7) atom. The Co(1)-Co(2) bond length is 0.82 Å. The Co(1)-O(1) bond length is 1.45 Å. The Co(1)-O(2) bond length is 1.35 Å. The Co(1)-O(6) bond length is 2.14 Å. The Co(1)-O(7) bond length is 1.41 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Co(1), one O(2), one O(5), and one O(8) atom. The Co(2)-O(2) bond length is 1.48 Å. The Co(2)-O(5) bond length is 2.10 Å. The Co(2)-O(8) bond length is 1.41 Å. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Co(3)-O(3) bond length is 2.55 Å. The Co(3)-O(4) bond length is 2.26 Å. The Co(3)-O(5) bond length is 2.28 Å. The Co(3)-O(6) bond length is 2.02 Å. The Co(3)-O(7) bond length is 2.21 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 Co(1), and one O(2) atom. The O(1)-O(2) bond length is 0.76 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one O(1), and one O(7) atom. The O(2)-O(7) bond length is 1.13 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Li(2) and one Co(3) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(1), one Cr(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cr(1), one Co(2), and one Co(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Li(1), one Co(1), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one O(2), and one O(8) atom. The O(7)-O(8) bond length is 0.76 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cr(1), one Co(2), and one O(7) atom.