data_Li3Co2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   6.09
_cell_length_c   8.34
_cell_angle_alpha   85.23
_cell_angle_beta   75.08
_cell_angle_gamma   63.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2(CO3)4
_chemical_formula_sum   'Li3 Co2 C4 O12'
_cell_volume   245.53
_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  0.27  0.32  0.34  1.0
  Li  Li1  1  0.3  0.86  0.8  1.0
  Li  Li2  1  0.09  0.04  0.1  1.0
  Co  Co3  1  0.98  1.0  0.97  1.0
  Co  Co4  1  0.26  0.6  0.04  1.0
  C  C5  1  0.4  0.88  0.32  1.0
  C  C6  1  0.95  0.32  0.63  1.0
  C  C7  1  0.97  0.89  0.45  1.0
  C  C8  1  0.64  0.19  0.67  1.0
  O  O9  1  0.94  0.06  0.51  1.0
  O  O10  1  0.51  0.16  0.12  1.0
  O  O11  1  0.94  0.05  0.4  1.0
  O  O12  1  0.63  0.49  0.33  1.0
  O  O13  1  0.63  0.08  0.99  1.0
  O  O14  1  0.76  0.71  0.39  1.0
  O  O15  1  0.8  0.47  0.69  1.0
  O  O16  1  0.8  0.65  0.58  1.0
  O  O17  1  0.88  0.11  0.05  1.0
  O  O18  1  0.98  0.37  0.79  1.0
  O  O19  1  0.15  0.8  0.91  1.0
  O  O20  1  0.19  0.82  0.54  1.0

data_Li3Co2(CO3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.6
_cell_length_b   6.09
_cell_length_c   8.34
_cell_angle_alpha   85.23
_cell_angle_beta   75.08
_cell_angle_gamma   63.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2(CO3)4
_chemical_formula_sum   'Li3 Co2 C4 O12'
_cell_volume   245.53
_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  0.09  0.04  0.1  1.0
  Li  Li1  1  0.27  0.32  0.34  1.0
  Li  Li2  1  0.3  0.86  0.8  1.0
  Co  Co3  1  0.26  0.6  0.04  1.0
  Co  Co4  1  0.98  1.0  0.97  1.0
  C  C5  1  0.4  0.88  0.32  1.0
  C  C6  1  0.64  0.19  0.67  1.0
  C  C7  1  0.95  0.32  0.63  1.0
  C  C8  1  0.97  0.89  0.45  1.0
  O  O9  1  0.15  0.8  0.91  1.0
  O  O10  1  0.19  0.82  0.54  1.0
  O  O11  1  0.51  0.16  0.12  1.0
  O  O12  1  0.63  0.08  0.99  1.0
  O  O13  1  0.63  0.49  0.33  1.0
  O  O14  1  0.76  0.71  0.39  1.0
  O  O15  1  0.8  0.65  0.58  1.0
  O  O16  1  0.8  0.47  0.69  1.0
  O  O17  1  0.88  0.11  0.05  1.0
  O  O18  1  0.94  0.05  0.4  1.0
  O  O19  1  0.94  0.06  0.51  1.0
  O  O20  1  0.98  0.37  0.79  1.0

Li Li Li Co Co C C C C O O O O O O O O O O O O
Li3Co2(CO3)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 C(1), one O(2), one O(4), and one O(6) atom. The Li(1)-C(1) bond length is 2.45 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.68 Å. The Li(1)-O(6) bond length is 2.71 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(11), one O(12), and one O(8) atom. The Li(2)-O(11) bond length is 1.26 Å. The Li(2)-O(12) bond length is 2.46 Å. The Li(2)-O(8) bond length is 2.70 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one C(1), one O(3), and one O(9) atom. The Li(3)-C(1) bond length is 2.65 Å. The Li(3)-O(3) bond length is 2.39 Å. The Li(3)-O(9) bond length is 1.28 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(11), one O(5), and one O(9) atom. The Co(1)-O(11) bond length is 1.18 Å. The Co(1)-O(5) bond length is 1.73 Å. The Co(1)-O(9) bond length is 0.86 Å. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to one O(11) and one O(2) atom. The Co(2)-O(11) bond length is 1.52 Å. The Co(2)-O(2) bond length is 2.53 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one O(12), one O(4), and one O(6) atom. The C(1)-O(12) bond length is 1.97 Å. The C(1)-O(4) bond length is 2.12 Å. The C(1)-O(6) bond length is 2.05 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one O(1), one O(10), one O(7), and one O(8) atom. The C(2)-O(1) bond length is 1.99 Å. The C(2)-O(10) bond length is 1.42 Å. The C(2)-O(7) bond length is 0.97 Å. The C(2)-O(8) bond length is 1.85 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one O(1), one O(12), one O(3), one O(6), and one O(8) atom. The C(3)-O(1) bond length is 1.12 Å. The C(3)-O(12) bond length is 1.48 Å. The C(3)-O(3) bond length is 1.00 Å. The C(3)-O(6) bond length is 2.05 Å. The C(3)-O(8) bond length is 2.17 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one O(1) atom. The C(4)-O(1) bond length is 1.74 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one C(2), one C(3), one C(4), one O(12), and one O(3) atom. The O(1)-O(12) bond length is 1.55 Å. The O(1)-O(3) bond length is 0.93 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Co(2), and one O(5) atom. The O(2)-O(5) bond length is 1.08 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(3), one C(3), and one O(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one C(1), and one O(6) atom. The O(4)-O(6) bond length is 1.93 Å. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Co(1) and one O(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one C(1), one C(3), one O(4), and one O(8) atom. The O(6)-O(8) bond length is 1.63 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(2) and one O(8) atom. The O(7)-O(8) bond length is 1.36 Å. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(2), one C(2), one C(3), one O(6), and one O(7) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Li(3) and one Co(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one Co(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one C(1), one C(3), and one O(1) atom.