data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   145.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CoO2)2
_chemical_formula_sum   'Ca2 Co4 O8'
_cell_volume   150.91
_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
  Ca  Ca0  1  0.56  0.88  0.34  1.0
  Ca  Ca1  1  0.56  0.12  0.45  1.0
  Co  Co2  1  0.56  0.66  0.66  1.0
  Co  Co3  1  0.56  0.34  0.13  1.0
  Co  Co4  1  0.56  0.66  0.23  1.0
  Co  Co5  1  0.56  0.34  0.55  1.0
  O  O6  1  0.56  0.25  0.85  1.0
  O  O7  1  0.56  0.75  0.94  1.0
  O  O8  1  0.56  0.75  0.74  1.0
  O  O9  1  0.56  0.25  0.05  1.0
  O  O10  1  0.56  0.33  0.45  1.0
  O  O11  1  0.56  0.67  0.34  1.0
  O  O12  1  0.0  0.0  0.0  1.0
  O  O13  1  0.0  0.0  0.89  1.0

data_Ca(CoO2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.19
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CoO2)2
_chemical_formula_sum   'Ca2 Co4 O8'
_cell_volume   150.91
_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
  Ca  Ca0  1  0.12  0.67  0.34  1.0
  Ca  Ca1  1  0.88  0.44  0.45  1.0
  Co  Co2  1  0.34  0.9  0.23  1.0
  Co  Co3  1  0.34  0.9  0.66  1.0
  Co  Co4  1  0.66  0.22  0.13  1.0
  Co  Co5  1  0.66  0.22  0.55  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.0  0.0  0.89  1.0
  O  O8  1  0.25  0.81  0.74  1.0
  O  O9  1  0.25  0.81  0.94  1.0
  O  O10  1  0.33  0.89  0.34  1.0
  O  O11  1  0.67  0.23  0.45  1.0
  O  O12  1  0.75  0.31  0.05  1.0
  O  O13  1  0.75  0.31  0.85  1.0

Ca Ca Co Co Co Co O O O O O O O O
CaCo2O4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two CaCoO clusters and one CoO3 cluster. In each CaCoO cluster, Ca(1,2) is bonded in a single-bond geometry to one O(5,6) atom. The Ca(1,2)-O(5,6) bond length is 1.12 Å. Co(3,4) is bonded in a single-bond geometry to one O(5,6) atom. The Co(3,4)-O(5,6) bond length is 1.02 Å. O(5,6) is bonded in an L-shaped geometry to one Ca(1,2) and one Co(3,4) atom. In the CoO3 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one O(3) atom. The Co(1)-O(3) bond length is 0.91 Å. In the second Co site, Co(2) is bonded in a single-bond geometry to one O(4) atom. The Co(2)-O(4) bond length is 0.91 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one O(4) and one O(8) atom. The O(1)-O(4) bond length is 1.97 Å. The O(1)-O(8) bond length is 2.03 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one O(3), one O(7), and one O(8) atom. The O(2)-O(3) bond length is 1.97 Å. The O(2)-O(7) bond length is 1.55 Å. The O(2)-O(8) bond length is 1.51 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Co(1) and one O(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Co(2) and one O(1) atom. In the fifth O site, O(7) is bonded in a 1-coordinate geometry to one O(2) and one O(8) atom. The O(7)-O(8) bond length is 1.05 Å. In the sixth O site, O(8) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(7) atom.