data_Li5CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   86.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5CoO4
_chemical_formula_sum   'Li10 Co2 O8'
_cell_volume   196.37
_cell_formula_units_Z   2
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  0.12  0.2  0.4  1.0
  Li  Li1  1  0.45  0.92  0.74  1.0
  Li  Li2  1  0.09  0.49  0.74  1.0
  Li  Li3  1  0.6  0.8  0.4  1.0
  Li  Li4  1  0.0  0.0  0.17  1.0
  Li  Li5  1  0.24  0.2  0.12  1.0
  Li  Li6  1  0.64  0.51  0.74  1.0
  Li  Li7  1  0.28  0.08  0.74  1.0
  Li  Li8  1  0.49  0.8  0.12  1.0
  Li  Li9  1  0.36  0.0  0.89  1.0
  Co  Co10  1  0.36  0.0  0.3  1.0
  Co  Co11  1  0.0  0.0  0.02  1.0
  O  O12  1  0.06  0.15  0.96  1.0
  O  O13  1  0.42  0.85  0.24  1.0
  O  O14  1  0.12  0.23  0.53  1.0
  O  O15  1  0.76  0.17  0.53  1.0
  O  O16  1  0.3  0.15  0.24  1.0
  O  O17  1  0.97  0.83  0.53  1.0
  O  O18  1  0.66  0.85  0.96  1.0
  O  O19  1  0.6  0.77  0.53  1.0

data_Li5CoO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   93.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5CoO4
_chemical_formula_sum   'Li10 Co2 O8'
_cell_volume   196.37
_cell_formula_units_Z   2
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  0.83  1.0
  Li  Li1  1  0.36  0.51  0.26  1.0
  Li  Li2  1  0.4  0.8  0.6  1.0
  Li  Li3  1  0.51  0.8  0.88  1.0
  Li  Li4  1  0.55  0.92  0.26  1.0
  Li  Li5  1  0.64  0.0  0.11  1.0
  Li  Li6  1  0.72  0.08  0.26  1.0
  Li  Li7  1  0.76  0.2  0.88  1.0
  Li  Li8  1  0.88  0.2  0.6  1.0
  Li  Li9  1  0.91  0.49  0.26  1.0
  Co  Co10  1  0.0  0.0  0.98  1.0
  Co  Co11  1  0.64  0.0  0.7  1.0
  O  O12  1  0.03  0.83  0.47  1.0
  O  O13  1  0.24  0.17  0.47  1.0
  O  O14  1  0.34  0.85  0.04  1.0
  O  O15  1  0.4  0.77  0.47  1.0
  O  O16  1  0.58  0.85  0.76  1.0
  O  O17  1  0.7  0.15  0.76  1.0
  O  O18  1  0.88  0.23  0.47  1.0
  O  O19  1  0.94  0.15  0.04  1.0

Li Li Li Li Li Li Li Li Li Li Co Co O O O O O O O O
Li5CoO4 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 150 degrees geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Li(1)-O(3) bond length is 0.89 Å. The Li(1)-O(4) bond length is 1.93 Å. The Li(1)-O(5) bond length is 1.38 Å. The Li(1)-O(6) bond length is 2.58 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Li(10), one O(4), one O(6), one O(7), and one O(8) atom. The Li(2)-Li(10) bond length is 1.20 Å. The Li(2)-O(4) bond length is 2.53 Å. The Li(2)-O(6) bond length is 2.73 Å. The Li(2)-O(7) bond length is 1.78 Å. The Li(2)-O(8) bond length is 1.87 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(6) atom. The Li(3)-O(1) bond length is 2.50 Å. The Li(3)-O(3) bond length is 2.21 Å. The Li(3)-O(6) bond length is 2.57 Å. In the fourth Li site, Li(4) is bonded in a distorted bent 150 degrees geometry to one O(2), one O(4), one O(6), and one O(8) atom. The Li(4)-O(2) bond length is 1.35 Å. The Li(4)-O(4) bond length is 2.69 Å. The Li(4)-O(6) bond length is 1.94 Å. The Li(4)-O(8) bond length is 0.86 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Co(2) and one O(6) atom. The Li(5)-Co(2) bond length is 0.96 Å. The Li(5)-O(6) bond length is 2.52 Å. In the sixth Li site, Li(6) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(5) atom. The Li(6)-O(1) bond length is 1.38 Å. The Li(6)-O(5) bond length is 0.86 Å. In the seventh Li site, Li(7) is bonded in a single-bond geometry to one O(4) and one O(8) atom. The Li(7)-O(4) bond length is 2.73 Å. The Li(7)-O(8) bond length is 2.07 Å. In the eighth Li site, Li(8) is bonded in a 2-coordinate geometry to one Li(10), one O(1), one O(3), one O(4), and one O(6) atom. The Li(8)-Li(10) bond length is 1.14 Å. The Li(8)-O(1) bond length is 1.82 Å. The Li(8)-O(3) bond length is 1.77 Å. The Li(8)-O(4) bond length is 2.69 Å. The Li(8)-O(6) bond length is 2.65 Å. In the ninth Li site, Li(9) is bonded in a bent 150 degrees geometry to one O(2) and one O(7) atom. The Li(9)-O(2) bond length is 0.89 Å. The Li(9)-O(7) bond length is 1.35 Å. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one Li(2), one Li(8), one Co(2), one O(1), and one O(7) atom. The Li(10)-Co(2) bond length is 1.90 Å. The Li(10)-O(1) bond length is 1.81 Å. The Li(10)-O(7) bond length is 1.78 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted bent 150 degrees geometry to one O(2), one O(4), one O(5), and one O(6) atom. The Co(1)-O(2) bond length is 1.12 Å. The Co(1)-O(4) bond length is 2.69 Å. The Co(1)-O(5) bond length is 1.07 Å. The Co(1)-O(6) bond length is 2.60 Å. In the second Co site, Co(2) is bonded in a distorted water-like geometry to one Li(10), one Li(5), one O(1), and one O(7) atom. The Co(2)-O(1) bond length is 1.07 Å. The Co(2)-O(7) bond length is 1.92 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(10), one Li(3), one Li(6), one Li(8), and one Co(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one Li(9), and one Co(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Li(3), one Li(8), and one O(4) atom. The O(3)-O(4) bond length is 1.75 Å. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(7), one Li(8), one Co(1), and one O(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), and one Co(1) atom. In the sixth O site, O(6) is bonded in a 8-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), one Li(8), one Co(1), and one O(8) atom. The O(6)-O(8) bond length is 1.75 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(10), one Li(2), one Li(9), and one Co(2) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Li(2), one Li(4), one Li(7), and one O(6) atom.