The material structure described by Ca3CoO6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(19), one O(21), one O(23), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), one O(20), one O(22), and one O(24) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(18), one O(4), one O(6), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(16), one O(17), one O(2), one O(3), one O(5), and one O(8) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(19), one O(4), one O(7), 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(12), one O(14), one O(16), one O(2), one O(20), one O(3), and one O(8) atom. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(1), one O(17), one O(21), one O(23), one O(3), one O(5), one O(7), and one O(9) atom. In the eighth Ca site, Ca(8) is bonded in a 8-coordinate geometry to one O(10), one O(18), one O(2), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. In the ninth Ca site, Ca(9) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(16), one O(17), one O(20), one O(21), one O(23), and one O(5) atom. In the tenth Ca site, Ca(10) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(15), one O(18), one O(19), one O(22), one O(24), and one O(6) atom. In the eleventh Ca site, Ca(11) is bonded in a 8-coordinate geometry to one O(13), one O(17), one O(20), one O(21), one O(23), one O(3), one O(5), and one O(7) atom. In the twelfth Ca site, Ca(12) is bonded in a 8-coordinate geometry to one O(14), one O(18), one O(19), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one O(10), one O(16), one O(17), one O(20), one O(21), and one O(3) atom. In the second Co site, Co(2) is bonded in an octahedral geometry to one O(12), one O(14), one O(2), one O(24), one O(6), and one O(8) atom. In the third Co site, Co(3) is bonded in an octahedral geometry to one O(15), one O(18), one O(19), one O(22), one O(4), and one O(9) atom. In the fourth Co site, Co(4) is bonded in an octahedral geometry to one O(1), one O(11), one O(13), one O(23), one O(5), and one O(7) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(11), one Ca(4), one Ca(6), one Ca(7), and one Co(1) atom. In the fourth O site, O(4) is bonded to one Ca(12), one Ca(3), one Ca(5), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventh O site, O(7) is bonded to one Ca(11), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighth O site, O(8) is bonded to one Ca(12), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(3) atom. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ca(9), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(11), one Ca(5), one Ca(9), and one Co(4) atom. In the fourteenth O site, O(14) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixteenth O site, O(16) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventeenth O site, O(17) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighteenth O site, O(18) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the nineteenth O site, O(19) is bonded to one Ca(1), one Ca(10), one Ca(12), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twentieth O site, O(20) is bonded to one Ca(11), one Ca(2), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-first O site, O(21) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-second O site, O(22) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-third O site, O(23) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-fourth O site, O(24) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. is represented by the CIF file [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.354
_cell_length_b   6.405
_cell_length_c   6.400
_cell_angle_alpha   87.661
_cell_angle_beta   87.615
_cell_angle_gamma   87.659
_symmetry_Int_Tables_number   1
_cell_volume   259.816
_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  0.599  0.251  0.896  1.0
  Ca  Ca1  1  0.901  0.604  0.249  1.0
  Ca  Ca2  1  0.750  0.104  0.396  1.0
  Ca  Ca3  1  0.398  0.748  0.100  1.0
  Ca  Ca4  1  0.102  0.401  0.751  1.0
  Ca  Ca5  1  0.250  0.896  0.604  1.0
  Co  Co6  1  0.998  0.998  0.003  1.0
  Co  Co7  1  0.502  0.497  0.502  1.0
  O  O8  1  0.574  0.421  0.214  1.0
  O  O9  1  0.068  0.930  0.275  1.0
  O  O10  1  0.234  0.567  0.422  1.0
  O  O11  1  0.583  0.771  0.433  1.0
  O  O12  1  0.719  0.930  0.071  1.0
  O  O13  1  0.781  0.429  0.571  1.0
  O  O14  1  0.432  0.224  0.570  1.0
  O  O15  1  0.927  0.286  0.080  1.0
  O  O16  1  0.072  0.726  0.927  1.0
  O  O17  1  0.919  0.068  0.729  1.0
  O  O18  1  0.265  0.079  0.934  1.0
  O  O19  1  0.428  0.572  0.773  1.0
[/CIF]
.
The material structure described by Ca3CoO6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(19), one O(21), one O(23), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), one O(20), one O(22), and one O(24) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(18), one O(4), one O(6), one O(7), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(16), one O(17), one O(2), one O(3), one O(5), and one O(8) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(19), one O(4), one O(7), 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(12), one O(14), one O(16), one O(2), one O(20), one O(3), and one O(8) atom. In the seventh Ca site, Ca(7) is bonded in a 8-coordinate geometry to one O(1), one O(17), one O(21), one O(23), one O(3), one O(5), one O(7), and one O(9) atom. In the eighth Ca site, Ca(8) is bonded in a 8-coordinate geometry to one O(10), one O(18), one O(2), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. In the ninth Ca site, Ca(9) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(16), one O(17), one O(20), one O(21), one O(23), and one O(5) atom. In the tenth Ca site, Ca(10) is bonded in a 8-coordinate geometry to one O(11), one O(14), one O(15), one O(18), one O(19), one O(22), one O(24), and one O(6) atom. In the eleventh Ca site, Ca(11) is bonded in a 8-coordinate geometry to one O(13), one O(17), one O(20), one O(21), one O(23), one O(3), one O(5), and one O(7) atom. In the twelfth Ca site, Ca(12) is bonded in a 8-coordinate geometry to one O(14), one O(18), one O(19), one O(22), one O(24), one O(4), one O(6), and one O(8) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one O(10), one O(16), one O(17), one O(20), one O(21), and one O(3) atom. In the second Co site, Co(2) is bonded in an octahedral geometry to one O(12), one O(14), one O(2), one O(24), one O(6), and one O(8) atom. In the third Co site, Co(3) is bonded in an octahedral geometry to one O(15), one O(18), one O(19), one O(22), one O(4), and one O(9) atom. In the fourth Co site, Co(4) is bonded in an octahedral geometry to one O(1), one O(11), one O(13), one O(23), one O(5), and one O(7) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(11), one Ca(4), one Ca(6), one Ca(7), and one Co(1) atom. In the fourth O site, O(4) is bonded to one Ca(12), one Ca(3), one Ca(5), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixth O site, O(6) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventh O site, O(7) is bonded to one Ca(11), one Ca(3), one Ca(5), one Ca(7), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighth O site, O(8) is bonded to one Ca(12), one Ca(4), one Ca(6), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ca(7), and one Co(3) atom. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(6), one Ca(9), and one Co(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(11), one Ca(5), one Ca(9), and one Co(4) atom. In the fourteenth O site, O(14) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(6), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the sixteenth O site, O(16) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the seventeenth O site, O(17) is bonded to one Ca(11), one Ca(4), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the eighteenth O site, O(18) is bonded to one Ca(10), one Ca(12), one Ca(3), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the nineteenth O site, O(19) is bonded to one Ca(1), one Ca(10), one Ca(12), one Ca(5), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twentieth O site, O(20) is bonded to one Ca(11), one Ca(2), one Ca(6), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-first O site, O(21) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-second O site, O(22) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(3) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-third O site, O(23) is bonded to one Ca(1), one Ca(11), one Ca(7), one Ca(9), and one Co(4) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. In the twenty-fourth O site, O(24) is bonded to one Ca(10), one Ca(12), one Ca(2), one Ca(8), and one Co(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids. is represented by the CIF file [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.354
_cell_length_b   6.405
_cell_length_c   6.400
_cell_angle_alpha   87.661
_cell_angle_beta   87.615
_cell_angle_gamma   87.659
_symmetry_Int_Tables_number   1
_cell_volume   259.816
_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  0.599  0.251  0.896  1.0
  Ca  Ca1  1  0.901  0.604  0.249  1.0
  Ca  Ca2  1  0.750  0.104  0.396  1.0
  Ca  Ca3  1  0.398  0.748  0.100  1.0
  Ca  Ca4  1  0.102  0.401  0.751  1.0
  Ca  Ca5  1  0.250  0.896  0.604  1.0
  Co  Co6  1  0.998  0.998  0.003  1.0
  Co  Co7  1  0.502  0.497  0.502  1.0
  O  O8  1  0.574  0.421  0.214  1.0
  O  O9  1  0.068  0.930  0.275  1.0
  O  O10  1  0.234  0.567  0.422  1.0
  O  O11  1  0.583  0.771  0.433  1.0
  O  O12  1  0.719  0.930  0.071  1.0
  O  O13  1  0.781  0.429  0.571  1.0
  O  O14  1  0.432  0.224  0.570  1.0
  O  O15  1  0.927  0.286  0.080  1.0
  O  O16  1  0.072  0.726  0.927  1.0
  O  O17  1  0.919  0.068  0.729  1.0
  O  O18  1  0.265  0.079  0.934  1.0
  O  O19  1  0.428  0.572  0.773  1.0
[/CIF]
.