data_Li11(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   4.54
_cell_angle_alpha   90.52
_cell_angle_beta   90.52
_cell_angle_gamma   90.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11(CoO4)2
_chemical_formula_sum   'Li11 Co2 O8'
_cell_volume   185.66
_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  Li2  1  0.45  0.78  0.27  1.0
  Li  Li3  1  0.57  0.25  0.08  1.0
  Li  Li4  1  0.34  0.25  0.46  1.0
  Li  Li5  1  0.48  0.29  0.0  1.0
  Li  Li6  1  0.48  0.37  0.0  1.0
  Li  Li7  1  0.38  0.71  0.33  1.0
  Li  Li8  1  0.53  0.71  0.21  1.0
  Li  Li9  1  0.65  0.97  0.29  1.0
  Li  Li10  1  0.99  1.0  0.47  1.0
  Li  Li11  1  0.26  0.97  0.25  1.0
  Li  Li12  1  0.92  1.0  0.07  1.0
  Co  Co0  1  0.45  0.38  0.27  1.0
  Co  Co1  1  0.48  0.72  0.0  1.0
  O  O13  1  0.65  0.05  0.18  1.0
  O  O14  1  0.69  0.82  0.33  1.0
  O  O15  1  0.29  0.91  0.58  1.0
  O  O16  1  0.15  0.15  0.72  1.0
  O  O17  1  0.26  0.05  0.36  1.0
  O  O18  1  0.22  0.82  0.21  1.0
  O  O19  1  0.62  0.91  0.96  1.0
  O  O20  1  0.76  0.15  0.83  1.0

data_Li11(CoO4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   90.95
_cell_angle_beta   90.52
_cell_angle_gamma   90.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11(CoO4)2
_chemical_formula_sum   'Li11 Co2 O8'
_cell_volume   185.66
_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  0.48  0.37  1.0
  Li  Li1  1  -0.0  0.48  0.29  1.0
  Li  Li2  1  0.07  0.92  1.0  1.0
  Li  Li3  1  0.08  0.57  0.25  1.0
  Li  Li4  1  0.21  0.53  0.71  1.0
  Li  Li5  1  0.25  0.26  0.97  1.0
  Li  Li6  1  0.27  0.45  0.78  1.0
  Li  Li7  1  0.29  0.65  0.97  1.0
  Li  Li8  1  0.33  0.38  0.71  1.0
  Li  Li9  1  0.46  0.34  0.25  1.0
  Li  Li10  1  0.47  0.99  1.0  1.0
  Co  Co11  1  -0.0  0.48  0.72  1.0
  Co  Co12  1  0.27  0.45  0.38  1.0
  O  O13  1  0.18  0.65  0.05  1.0
  O  O14  1  0.21  0.22  0.82  1.0
  O  O15  1  0.33  0.69  0.82  1.0
  O  O16  1  0.36  0.26  0.05  1.0
  O  O17  1  0.58  0.29  0.91  1.0
  O  O18  1  0.72  0.15  0.15  1.0
  O  O19  1  0.83  0.76  0.15  1.0
  O  O20  1  0.96  0.62  0.91  1.0

Li Li Li Li Li Li Li Li Li Li Li Co Co O O O O O O O O
Li Li Li Li Li Li Li Li Li Li Li Co Co O O O O O O O O 0 5 o o o 0 6 o o o 1 3 o o o 1 11 o o o 1 20 o o - 2 17 o o o 2 11 o o o 2 16 o o o 3 4 o o o 3 11 o o o 3 20 o o - 4 11 o o o 6 12 o o o 7 13 o + o 7 10 o o o 7 14 o o o 7 19 o o - 8 14 o o o 8 10 o o o 8 18 + o o 8 9 + o o 8 15 + o o 8 17 + + o 8 16 + + o 9 17 o + o 9 15 o o o 9 18 o o o 10 19 o o - 10 14 o o o 10 20 o + - 10 13 o + o 12 19 o o - 13 19 o - - 13 20 o o - 15 17 o + o 15 16 o + o 16 17 o o o 19 20 o + o 
Li11(CoO4)2 crystallizes in the triclinic P1 space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(6), one Li(7), and one O(3) atom. The Li(1)-Li(6) bond length is 0.74 Å. The Li(1)-Li(7) bond length is 0.75 Å. The Li(1)-O(3) bond length is 1.95 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(4), one Co(1), one O(1), and one O(8) atom. The Li(2)-Li(4) bond length is 0.72 Å. The Li(2)-Co(1) bond length is 1.37 Å. The Li(2)-O(1) bond length is 1.46 Å. The Li(2)-O(8) bond length is 1.82 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Co(1), one O(4), and one O(5) atom. The Li(3)-Co(1) bond length is 1.37 Å. The Li(3)-O(4) bond length is 1.81 Å. The Li(3)-O(5) bond length is 1.44 Å. In the fourth Li site, Li(4) is bonded in a distorted water-like geometry to one Li(2), one Li(5), and one Co(1) atom. The Li(4)-Li(5) bond length is 0.52 Å. The Li(4)-Co(1) bond length is 1.36 Å. In the fifth Li site, Li(5) is bonded in a distorted L-shaped geometry to one Li(4) and one Co(1) atom. The Li(5)-Co(1) bond length is 1.25 Å. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one Li(1), one Co(1), one O(3), and one O(6) atom. The Li(6)-Co(1) bond length is 2.22 Å. The Li(6)-O(3) bond length is 1.80 Å. The Li(6)-O(6) bond length is 1.34 Å. In the seventh Li site, Li(7) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), one Co(2), and one O(2) atom. The Li(7)-Co(1) bond length is 2.21 Å. The Li(7)-Co(2) bond length is 1.01 Å. The Li(7)-O(2) bond length is 1.32 Å. In the eighth Li site, Li(8) is bonded in a distorted bent 150 degrees geometry to one O(1), one O(2), and one O(7) atom. The Li(8)-O(1) bond length is 0.73 Å. The Li(8)-O(2) bond length is 1.03 Å. The Li(8)-O(7) bond length is 1.54 Å. In the ninth Li site, Li(9) is bonded in a 2-coordinate geometry to one Li(11), one O(3), one O(4), one O(5), and one O(8) atom. The Li(9)-Li(11) bond length is 1.89 Å. The Li(9)-O(3) bond length is 2.06 Å. The Li(9)-O(4) bond length is 1.79 Å. The Li(9)-O(5) bond length is 1.85 Å. The Li(9)-O(8) bond length is 2.38 Å. In the tenth Li site, Li(10) is bonded in a distorted bent 150 degrees geometry to one O(3), one O(5), and one O(6) atom. The Li(10)-O(3) bond length is 1.55 Å. The Li(10)-O(5) bond length is 0.73 Å. The Li(10)-O(6) bond length is 1.01 Å. In the eleventh Li site, Li(11) is bonded in a 7-coordinate geometry to one Li(9), one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. The Li(11)-O(1) bond length is 1.86 Å. The Li(11)-O(2) bond length is 2.22 Å. The Li(11)-O(4) bond length is 2.37 Å. The Li(11)-O(6) bond length is 2.32 Å. The Li(11)-O(7) bond length is 2.04 Å. The Li(11)-O(8) bond length is 1.82 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Li(7) atom. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to one Li(7), one O(3), and one O(7) atom. The Co(2)-O(3) bond length is 2.61 Å. The Co(2)-O(7) bond length is 1.51 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(11), one Li(2), and one Li(8) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(11), one Li(7), and one Li(8) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(10), one Li(6), one Li(9), one Co(2), one O(4), and one O(5) atom. The O(3)-O(4) bond length is 1.90 Å. The O(3)-O(5) bond length is 1.36 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(11), one Li(3), one Li(9), and one O(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(10), one Li(3), one Li(9), and one O(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(10), one Li(11), and one Li(6) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(11), one Li(8), and one Co(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(11), one Li(2), and one Li(9) atom.