data_Li3Co(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   5.55
_cell_angle_alpha   115.58
_cell_angle_beta   115.58
_cell_angle_gamma   55.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co(CuO2)4
_chemical_formula_sum   'Li3 Co1 Cu4 O8'
_cell_volume   145.91
_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  0.31  0.59  0.42  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.31  0.41  0.42  1.0
  Co  Co3  1  0.97  0.0  0.42  1.0
  Cu  Cu4  1  0.33  0.0  0.0  1.0
  Cu  Cu5  1  0.64  0.0  0.42  1.0
  Cu  Cu6  1  0.66  0.59  0.0  1.0
  Cu  Cu7  1  0.66  0.41  0.0  1.0
  O  O8  1  0.43  0.0  0.27  1.0
  O  O9  1  0.07  0.7  0.52  1.0
  O  O10  1  0.07  0.3  0.52  1.0
  O  O11  1  0.76  0.0  0.25  1.0
  O  O12  1  0.19  0.0  0.59  1.0
  O  O13  1  0.88  0.7  0.32  1.0
  O  O14  1  0.88  0.3  0.32  1.0
  O  O15  1  0.52  0.0  0.57  1.0

data_Li3Co(CuO2)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.55
_cell_length_b   5.66
_cell_length_c   6.03
_cell_angle_alpha   117.97
_cell_angle_beta   115.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co(CuO2)4
_chemical_formula_sum   'Li3 Co1 Cu4 O8'
_cell_volume   145.91
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.58  0.41  0.11  1.0
  Li  Li2  1  0.58  0.59  0.28  1.0
  Co  Co3  1  0.58  0.0  0.03  1.0
  Cu  Cu4  1  0.0  0.0  0.67  1.0
  Cu  Cu5  1  0.0  0.41  0.75  1.0
  Cu  Cu6  1  0.0  0.59  0.92  1.0
  Cu  Cu7  1  0.58  0.0  0.36  1.0
  O  O8  1  0.41  0.0  0.81  1.0
  O  O9  1  0.43  0.0  0.48  1.0
  O  O10  1  0.48  0.3  0.23  1.0
  O  O11  1  0.48  0.7  0.63  1.0
  O  O12  1  0.68  0.3  0.43  1.0
  O  O13  1  0.68  0.7  0.82  1.0
  O  O14  1  0.73  0.0  0.57  1.0
  O  O15  1  0.75  0.0  0.24  1.0

Li Li Li Co Cu Cu Cu Cu O O O O O O O O
Li3Co(CuO2)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(3) and one O(2) atom. The Li(1)-Li(3) bond length is 1.03 Å. The Li(1)-O(2) bond length is 1.47 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one Co(1), one Cu(1), one Cu(4), one O(1), one O(2), one O(4), and one O(7) atom. The Li(2)-Co(1) bond length is 2.40 Å. The Li(2)-Cu(1) bond length is 1.99 Å. The Li(2)-Cu(4) bond length is 2.16 Å. The Li(2)-O(1) bond length is 2.37 Å. The Li(2)-O(2) bond length is 2.54 Å. The Li(2)-O(4) bond length is 2.39 Å. The Li(2)-O(7) bond length is 1.95 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one Li(1), one O(1), one O(2), and one O(3) atom. The Li(3)-O(1) bond length is 2.04 Å. The Li(3)-O(2) bond length is 1.56 Å. The Li(3)-O(3) bond length is 2.24 Å. Co(1) is bonded in a distorted linear geometry to one Li(2), one O(3), one O(4), one O(5), and one O(7) atom. The Co(1)-O(3) bond length is 2.00 Å. The Co(1)-O(4) bond length is 1.21 Å. The Co(1)-O(5) bond length is 1.21 Å. The Co(1)-O(7) bond length is 1.86 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Li(2) and one O(1) atom. The Cu(1)-O(1) bond length is 1.34 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(6), and one O(8) atom. The Cu(2)-O(1) bond length is 1.20 Å. The Cu(2)-O(4) bond length is 1.39 Å. The Cu(2)-O(6) bond length is 1.60 Å. The Cu(2)-O(8) bond length is 1.36 Å. In the third Cu site, Cu(3) is bonded in a 2-coordinate geometry to one Cu(4) and one O(6) atom. The Cu(3)-Cu(4) bond length is 1.03 Å. The Cu(3)-O(6) bond length is 1.78 Å. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Li(2), one Cu(3), and one O(7) atom. The Cu(4)-O(7) bond length is 1.81 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Li(3), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Li(2), one Li(3), and one O(6) atom. The O(2)-O(6) bond length is 1.23 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Co(1), one O(5), and one O(7) atom. The O(3)-O(5) bond length is 1.70 Å. The O(3)-O(7) bond length is 1.23 Å. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(2), one Co(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Co(1) and one O(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one O(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Co(1), one Cu(4), and one O(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Cu(2) atom.