The material described by Ca5(CuO2)6 crystallizes in the monoclinic P2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form edge-sharing CaO6 octahedra. In the second Ca site, Ca(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted edge-sharing CaO6 octahedra. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(4) atoms. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Cu(3) atoms to form distorted OCa3Cu2 square pyramids that share corners with three equivalent O(2)Ca3Cu2 trigonal bipyramids,  a cornercorner with one O(3)Ca2Cu2 trigonal pyramid, edges with two equivalent O(4)Ca3Cu2 square pyramids, and  an edgeedge with one O(2)Ca3Cu2 trigonal bipyramid. In the second O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cu(3), and one Cu(4) atom. In the third O site, O(6) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Cu(3), and one Cu(4) atom. In the fourth O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cu(1), and one Cu(2) atom. In the fifth O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), one Cu(1), and one Cu(2) atom to form distorted OCa3Cu2 trigonal bipyramids that share corners with three equivalent O(4)Ca3Cu2 square pyramids,  a cornercorner with one O(2)Ca3Cu2 trigonal bipyramid,  a cornercorner with one O(3)Ca2Cu2 trigonal pyramid,  an edgeedge with one O(4)Ca3Cu2 square pyramid,  an edgeedge with one O(2)Ca3Cu2 trigonal bipyramid, and  an edgeedge with one O(3)Ca2Cu2 trigonal pyramid. In the sixth O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Cu(2) atoms to form distorted OCa2Cu2 trigonal pyramids that share  a cornercorner with one O(4)Ca3Cu2 square pyramid,  a cornercorner with one O(2)Ca3Cu2 trigonal bipyramid,  a cornercorner with one O(3)Ca2Cu2 trigonal pyramid,  an edgeedge with one O(2)Ca3Cu2 trigonal bipyramid, and  an edgeedge with one O(3)Ca2Cu2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(CuO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.466
_cell_length_b   5.472
_cell_length_c   17.034
_cell_angle_alpha   75.029
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.247
_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  0.249  0.505  0.548  1.0
  Ca  Ca1  1  0.249  0.495  0.952  1.0
  Ca  Ca2  1  0.751  0.495  0.452  1.0
  Ca  Ca3  1  0.751  0.505  0.048  1.0
  Ca  Ca4  1  0.254  0.509  0.145  1.0
  Ca  Ca5  1  0.254  0.491  0.355  1.0
  Ca  Ca6  1  0.746  0.491  0.855  1.0
  Ca  Ca7  1  0.746  0.509  0.645  1.0
  Ca  Ca8  1  0.244  0.500  0.750  1.0
  Ca  Ca9  1  0.756  0.500  0.250  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  Cu  Cu12  1  0.986  0.995  0.835  1.0
  Cu  Cu13  1  0.986  0.005  0.665  1.0
  Cu  Cu14  1  0.014  0.005  0.166  1.0
  Cu  Cu15  1  0.014  0.995  0.335  1.0
  Cu  Cu16  1  0.489  0.994  0.918  1.0
  Cu  Cu17  1  0.489  0.006  0.582  1.0
  Cu  Cu18  1  0.511  0.006  0.082  1.0
  Cu  Cu19  1  0.511  0.994  0.418  1.0
  Cu  Cu20  1  0.487  0.000  0.750  1.0
  Cu  Cu21  1  0.513  0.000  0.250  1.0
  O  O22  1  0.040  0.760  0.607  1.0
  O  O23  1  0.040  0.240  0.893  1.0
  O  O24  1  0.960  0.240  0.393  1.0
  O  O25  1  0.960  0.760  0.107  1.0
  O  O26  1  0.945  0.747  0.936  1.0
  O  O27  1  0.945  0.253  0.564  1.0
  O  O28  1  0.055  0.253  0.064  1.0
  O  O29  1  0.055  0.747  0.436  1.0
  O  O30  1  0.976  0.762  0.768  1.0
  O  O31  1  0.976  0.238  0.732  1.0
  O  O32  1  0.024  0.238  0.232  1.0
  O  O33  1  0.024  0.762  0.268  1.0
  O  O34  1  0.557  0.249  0.977  1.0
  O  O35  1  0.557  0.751  0.523  1.0
  O  O36  1  0.443  0.751  0.023  1.0
  O  O37  1  0.443  0.249  0.477  1.0
  O  O38  1  0.455  0.248  0.650  1.0
  O  O39  1  0.455  0.752  0.850  1.0
  O  O40  1  0.545  0.752  0.350  1.0
  O  O41  1  0.545  0.248  0.150  1.0
  O  O42  1  0.507  0.233  0.813  1.0
  O  O43  1  0.507  0.767  0.687  1.0
  O  O44  1  0.493  0.767  0.187  1.0
  O  O45  1  0.493  0.233  0.313  1.0
[/CIF]
.
The material described by Ca5(CuO2)6 crystallizes in the monoclinic P2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form edge-sharing CaO6 octahedra. In the second Ca site, Ca(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted edge-sharing CaO6 octahedra. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(4) atoms. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Cu(3) atoms to form distorted OCa3Cu2 square pyramids that share corners with three equivalent O(2)Ca3Cu2 trigonal bipyramids,  a cornercorner with one O(3)Ca2Cu2 trigonal pyramid, edges with two equivalent O(4)Ca3Cu2 square pyramids, and  an edgeedge with one O(2)Ca3Cu2 trigonal bipyramid. In the second O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cu(3), and one Cu(4) atom. In the third O site, O(6) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one Cu(3), and one Cu(4) atom. In the fourth O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Cu(1), and one Cu(2) atom. In the fifth O site, O(2) is bonded to one Ca(2), two equivalent Ca(1), one Cu(1), and one Cu(2) atom to form distorted OCa3Cu2 trigonal bipyramids that share corners with three equivalent O(4)Ca3Cu2 square pyramids,  a cornercorner with one O(2)Ca3Cu2 trigonal bipyramid,  a cornercorner with one O(3)Ca2Cu2 trigonal pyramid,  an edgeedge with one O(4)Ca3Cu2 square pyramid,  an edgeedge with one O(2)Ca3Cu2 trigonal bipyramid, and  an edgeedge with one O(3)Ca2Cu2 trigonal pyramid. In the sixth O site, O(3) is bonded to one Ca(2), one Ca(3), and two equivalent Cu(2) atoms to form distorted OCa2Cu2 trigonal pyramids that share  a cornercorner with one O(4)Ca3Cu2 square pyramid,  a cornercorner with one O(2)Ca3Cu2 trigonal bipyramid,  a cornercorner with one O(3)Ca2Cu2 trigonal pyramid,  an edgeedge with one O(2)Ca3Cu2 trigonal bipyramid, and  an edgeedge with one O(3)Ca2Cu2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(CuO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.466
_cell_length_b   5.472
_cell_length_c   17.034
_cell_angle_alpha   75.029
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.247
_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  0.249  0.505  0.548  1.0
  Ca  Ca1  1  0.249  0.495  0.952  1.0
  Ca  Ca2  1  0.751  0.495  0.452  1.0
  Ca  Ca3  1  0.751  0.505  0.048  1.0
  Ca  Ca4  1  0.254  0.509  0.145  1.0
  Ca  Ca5  1  0.254  0.491  0.355  1.0
  Ca  Ca6  1  0.746  0.491  0.855  1.0
  Ca  Ca7  1  0.746  0.509  0.645  1.0
  Ca  Ca8  1  0.244  0.500  0.750  1.0
  Ca  Ca9  1  0.756  0.500  0.250  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Cu  Cu11  1  0.000  0.000  0.500  1.0
  Cu  Cu12  1  0.986  0.995  0.835  1.0
  Cu  Cu13  1  0.986  0.005  0.665  1.0
  Cu  Cu14  1  0.014  0.005  0.166  1.0
  Cu  Cu15  1  0.014  0.995  0.335  1.0
  Cu  Cu16  1  0.489  0.994  0.918  1.0
  Cu  Cu17  1  0.489  0.006  0.582  1.0
  Cu  Cu18  1  0.511  0.006  0.082  1.0
  Cu  Cu19  1  0.511  0.994  0.418  1.0
  Cu  Cu20  1  0.487  0.000  0.750  1.0
  Cu  Cu21  1  0.513  0.000  0.250  1.0
  O  O22  1  0.040  0.760  0.607  1.0
  O  O23  1  0.040  0.240  0.893  1.0
  O  O24  1  0.960  0.240  0.393  1.0
  O  O25  1  0.960  0.760  0.107  1.0
  O  O26  1  0.945  0.747  0.936  1.0
  O  O27  1  0.945  0.253  0.564  1.0
  O  O28  1  0.055  0.253  0.064  1.0
  O  O29  1  0.055  0.747  0.436  1.0
  O  O30  1  0.976  0.762  0.768  1.0
  O  O31  1  0.976  0.238  0.732  1.0
  O  O32  1  0.024  0.238  0.232  1.0
  O  O33  1  0.024  0.762  0.268  1.0
  O  O34  1  0.557  0.249  0.977  1.0
  O  O35  1  0.557  0.751  0.523  1.0
  O  O36  1  0.443  0.751  0.023  1.0
  O  O37  1  0.443  0.249  0.477  1.0
  O  O38  1  0.455  0.248  0.650  1.0
  O  O39  1  0.455  0.752  0.850  1.0
  O  O40  1  0.545  0.752  0.350  1.0
  O  O41  1  0.545  0.248  0.150  1.0
  O  O42  1  0.507  0.233  0.813  1.0
  O  O43  1  0.507  0.767  0.687  1.0
  O  O44  1  0.493  0.767  0.187  1.0
  O  O45  1  0.493  0.233  0.313  1.0
[/CIF]
.