The crystal structure described by Ca3CoO6 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom. In the second Co site, Co(2) is bonded in an octahedral geometry to one O(10), one O(11), one O(2), one O(5), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded to one Ca(2), one Ca(4), one Ca(5), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(5), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(5), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded to one Ca(2), one Ca(4), one Ca(5), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the tenth O site, O(10) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(4), one Ca(5), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(4), one Ca(5), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. is represented by the CIF file [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.351
_cell_length_b   6.352
_cell_length_c   6.388
_cell_angle_alpha   87.833
_cell_angle_beta   88.131
_cell_angle_gamma   88.124
_symmetry_Int_Tables_number   1
_cell_volume   257.268
_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  0.396  0.103  0.747  1.0
  Ca  Ca1  1  0.104  0.750  0.399  1.0
  Ca  Ca2  1  0.251  0.602  0.896  1.0
  Ca  Ca3  1  0.604  0.899  0.250  1.0
  Ca  Ca4  1  0.897  0.247  0.602  1.0
  Ca  Ca5  1  0.750  0.396  0.102  1.0
  Co  Co6  1  0.497  0.502  0.499  1.0
  Co  Co7  1  0.996  0.999  0.001  1.0
  O  O8  1  0.432  0.776  0.568  1.0
  O  O9  1  0.925  0.716  0.073  1.0
  O  O10  1  0.779  0.580  0.433  1.0
  O  O11  1  0.425  0.573  0.217  1.0
  O  O12  1  0.278  0.934  0.078  1.0
  O  O13  1  0.222  0.426  0.571  1.0
  O  O14  1  0.578  0.434  0.771  1.0
  O  O15  1  0.067  0.923  0.729  1.0
  O  O16  1  0.930  0.068  0.277  1.0
  O  O17  1  0.080  0.271  0.937  1.0
  O  O18  1  0.724  0.069  0.927  1.0
  O  O19  1  0.566  0.231  0.424  1.0
[/CIF]
.
The crystal structure described by Ca3CoO6 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom. In the second Co site, Co(2) is bonded in an octahedral geometry to one O(10), one O(11), one O(2), one O(5), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded to one Ca(2), one Ca(4), one Ca(5), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(5), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(5), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded to one Ca(2), one Ca(4), one Ca(5), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the tenth O site, O(10) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(4), one Ca(5), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. In the twelfth O site, O(12) is bonded to one Ca(1), one Ca(4), one Ca(5), one Ca(6), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Co square pyramids. is represented by the CIF file [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.351
_cell_length_b   6.352
_cell_length_c   6.388
_cell_angle_alpha   87.833
_cell_angle_beta   88.131
_cell_angle_gamma   88.124
_symmetry_Int_Tables_number   1
_cell_volume   257.268
_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  0.396  0.103  0.747  1.0
  Ca  Ca1  1  0.104  0.750  0.399  1.0
  Ca  Ca2  1  0.251  0.602  0.896  1.0
  Ca  Ca3  1  0.604  0.899  0.250  1.0
  Ca  Ca4  1  0.897  0.247  0.602  1.0
  Ca  Ca5  1  0.750  0.396  0.102  1.0
  Co  Co6  1  0.497  0.502  0.499  1.0
  Co  Co7  1  0.996  0.999  0.001  1.0
  O  O8  1  0.432  0.776  0.568  1.0
  O  O9  1  0.925  0.716  0.073  1.0
  O  O10  1  0.779  0.580  0.433  1.0
  O  O11  1  0.425  0.573  0.217  1.0
  O  O12  1  0.278  0.934  0.078  1.0
  O  O13  1  0.222  0.426  0.571  1.0
  O  O14  1  0.578  0.434  0.771  1.0
  O  O15  1  0.067  0.923  0.729  1.0
  O  O16  1  0.930  0.068  0.277  1.0
  O  O17  1  0.080  0.271  0.937  1.0
  O  O18  1  0.724  0.069  0.927  1.0
  O  O19  1  0.566  0.231  0.424  1.0
[/CIF]
.