The material described by Ca3CoO6 crystallizes in the triclinic P-1 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(10), one O(11), one O(3), one O(5), one O(7), one O(9), and two equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(8), one O(9), and two equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), 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(11), one O(12), one O(2), one O(3), one O(5), one O(6), 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(10), one O(11), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(6), one O(7), one O(8), one O(9), and two equivalent O(4) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(11), and two equivalent O(3) atoms. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms. In the third Co site, Co(3) is bonded in an octahedral geometry to two equivalent O(12), two equivalent O(4), and two equivalent O(9) atoms. In the fourth Co site, Co(4) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(3), one Ca(5), two equivalent Ca(1), and one Co(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(4), one Ca(6), two equivalent Ca(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded to one Ca(1), one Ca(4), two equivalent Ca(5), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), two equivalent Ca(6), and one Co(3) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), and one Co(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the sixth O site, O(6) 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 corner, face, and edge-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(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the eighth O site, O(8) 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 corner, face, and edge-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(6), and one Co(3) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the tenth O site, O(10) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(5), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Co(3) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. is represented by the CIF file [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   6.384
_cell_length_c   6.391
_cell_angle_alpha   88.717
_cell_angle_beta   86.951
_cell_angle_gamma   86.940
_symmetry_Int_Tables_number   1
_cell_volume   258.067
_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  0.902  0.604  0.257  1.0
  Ca  Ca1  1  0.250  0.898  0.602  1.0
  Ca  Ca2  1  0.402  0.757  0.105  1.0
  Ca  Ca3  1  0.098  0.396  0.743  1.0
  Ca  Ca4  1  0.750  0.102  0.398  1.0
  Ca  Ca5  1  0.598  0.243  0.895  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.224  0.573  0.426  1.0
  O  O9  1  0.276  0.075  0.928  1.0
  O  O10  1  0.426  0.231  0.566  1.0
  O  O11  1  0.426  0.581  0.782  1.0
  O  O12  1  0.075  0.718  0.920  1.0
  O  O13  1  0.574  0.769  0.434  1.0
  O  O14  1  0.574  0.419  0.218  1.0
  O  O15  1  0.074  0.935  0.269  1.0
  O  O16  1  0.926  0.065  0.731  1.0
  O  O17  1  0.724  0.925  0.072  1.0
  O  O18  1  0.925  0.282  0.080  1.0
  O  O19  1  0.776  0.427  0.574  1.0
[/CIF]
.
The material described by Ca3CoO6 crystallizes in the triclinic P-1 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(10), one O(11), one O(3), one O(5), one O(7), one O(9), and two equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(8), one O(9), and two equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(4), one O(5), 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(11), one O(12), one O(2), one O(3), one O(5), one O(6), 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(10), one O(11), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(12), one O(2), one O(6), one O(7), one O(8), one O(9), and two equivalent O(4) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(11), and two equivalent O(3) atoms. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms. In the third Co site, Co(3) is bonded in an octahedral geometry to two equivalent O(12), two equivalent O(4), and two equivalent O(9) atoms. In the fourth Co site, Co(4) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(3), one Ca(5), two equivalent Ca(1), and one Co(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the second O site, O(2) is bonded to one Ca(4), one Ca(6), two equivalent Ca(2), and one Co(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the third O site, O(3) is bonded to one Ca(1), one Ca(4), two equivalent Ca(5), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), two equivalent Ca(6), and one Co(3) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), and one Co(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the sixth O site, O(6) 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 corner, face, and edge-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(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the eighth O site, O(8) 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 corner, face, and edge-sharing OCa4Co square pyramids. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(6), and one Co(3) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the tenth O site, O(10) is bonded to one Ca(1), one Ca(2), one Ca(4), one Ca(5), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Ca(4), one Ca(5), and one Co(1) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Co(3) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Co square pyramids. is represented by the CIF file [CIF]
data_Ca3CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.345
_cell_length_b   6.384
_cell_length_c   6.391
_cell_angle_alpha   88.717
_cell_angle_beta   86.951
_cell_angle_gamma   86.940
_symmetry_Int_Tables_number   1
_cell_volume   258.067
_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  0.902  0.604  0.257  1.0
  Ca  Ca1  1  0.250  0.898  0.602  1.0
  Ca  Ca2  1  0.402  0.757  0.105  1.0
  Ca  Ca3  1  0.098  0.396  0.743  1.0
  Ca  Ca4  1  0.750  0.102  0.398  1.0
  Ca  Ca5  1  0.598  0.243  0.895  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.224  0.573  0.426  1.0
  O  O9  1  0.276  0.075  0.928  1.0
  O  O10  1  0.426  0.231  0.566  1.0
  O  O11  1  0.426  0.581  0.782  1.0
  O  O12  1  0.075  0.718  0.920  1.0
  O  O13  1  0.574  0.769  0.434  1.0
  O  O14  1  0.574  0.419  0.218  1.0
  O  O15  1  0.074  0.935  0.269  1.0
  O  O16  1  0.926  0.065  0.731  1.0
  O  O17  1  0.724  0.925  0.072  1.0
  O  O18  1  0.925  0.282  0.080  1.0
  O  O19  1  0.776  0.427  0.574  1.0
[/CIF]
.