The compound described by Cu5Se4(O6Cl)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO5 square pyramids that share  a cornercorner with one Cu(2)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and  an edgeedge with one Cu(3)Cl2O3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing CuO6 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(2), one O(6), and two equivalent Cl(1) atoms to form CuCl2O3 trigonal bipyramids that share  an edgeedge with one Cu(1)O5 square pyramid and  an edgeedge with one Cu(3)Cl2O3 trigonal bipyramid. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Se(2) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(2) atom. In the third O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one Cu(3), and one Se(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one Se(1) atom. In the fifth O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Se(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(1) atom. Cl(1) is bonded in an L-shaped geometry to two equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_Cu5Se4(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.297
_cell_length_b   7.534
_cell_length_c   10.908
_cell_angle_alpha   89.410
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   681.877
_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
  Cu  Cu0  1  0.632  0.840  0.632  1.0
  Cu  Cu1  1  0.132  0.660  0.368  1.0
  Cu  Cu2  1  0.368  0.160  0.368  1.0
  Cu  Cu3  1  0.868  0.340  0.632  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Cu  Cu6  1  0.505  0.923  0.141  1.0
  Cu  Cu7  1  0.005  0.577  0.859  1.0
  Cu  Cu8  1  0.495  0.077  0.859  1.0
  Cu  Cu9  1  0.995  0.423  0.141  1.0
  Se  Se10  1  0.905  0.997  0.821  1.0
  Se  Se11  1  0.405  0.503  0.179  1.0
  Se  Se12  1  0.095  0.003  0.179  1.0
  Se  Se13  1  0.595  0.497  0.821  1.0
  Se  Se14  1  0.688  0.832  0.377  1.0
  Se  Se15  1  0.188  0.668  0.623  1.0
  Se  Se16  1  0.312  0.168  0.623  1.0
  Se  Se17  1  0.812  0.332  0.377  1.0
  Cl  Cl18  1  0.382  0.842  0.963  1.0
  Cl  Cl19  1  0.882  0.658  0.037  1.0
  Cl  Cl20  1  0.618  0.158  0.037  1.0
  Cl  Cl21  1  0.118  0.342  0.963  1.0
  O  O22  1  0.014  0.812  0.787  1.0
  O  O23  1  0.514  0.688  0.213  1.0
  O  O24  1  0.986  0.188  0.213  1.0
  O  O25  1  0.486  0.312  0.787  1.0
  O  O26  1  0.712  0.936  0.781  1.0
  O  O27  1  0.212  0.564  0.219  1.0
  O  O28  1  0.288  0.064  0.219  1.0
  O  O29  1  0.788  0.436  0.781  1.0
  O  O30  1  0.532  0.621  0.698  1.0
  O  O31  1  0.032  0.879  0.302  1.0
  O  O32  1  0.468  0.379  0.302  1.0
  O  O33  1  0.968  0.121  0.698  1.0
  O  O34  1  0.536  0.759  0.477  1.0
  O  O35  1  0.036  0.741  0.523  1.0
  O  O36  1  0.464  0.241  0.523  1.0
  O  O37  1  0.964  0.259  0.477  1.0
  O  O38  1  0.766  0.959  0.498  1.0
  O  O39  1  0.266  0.541  0.502  1.0
  O  O40  1  0.234  0.041  0.502  1.0
  O  O41  1  0.734  0.459  0.498  1.0
  O  O42  1  0.594  0.999  0.299  1.0
  O  O43  1  0.094  0.501  0.701  1.0
  O  O44  1  0.406  0.001  0.701  1.0
  O  O45  1  0.906  0.499  0.299  1.0
[/CIF]
.
The compound described by Cu5Se4(O6Cl)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO5 square pyramids that share  a cornercorner with one Cu(2)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and  an edgeedge with one Cu(3)Cl2O3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing CuO6 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(2), one O(6), and two equivalent Cl(1) atoms to form CuCl2O3 trigonal bipyramids that share  an edgeedge with one Cu(1)O5 square pyramid and  an edgeedge with one Cu(3)Cl2O3 trigonal bipyramid. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Se(2) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(2) atom. In the third O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one Cu(3), and one Se(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one Se(1) atom. In the fifth O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(3), and one Se(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Se(1) atom. Cl(1) is bonded in an L-shaped geometry to two equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_Cu5Se4(ClO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.297
_cell_length_b   7.534
_cell_length_c   10.908
_cell_angle_alpha   89.410
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   681.877
_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
  Cu  Cu0  1  0.632  0.840  0.632  1.0
  Cu  Cu1  1  0.132  0.660  0.368  1.0
  Cu  Cu2  1  0.368  0.160  0.368  1.0
  Cu  Cu3  1  0.868  0.340  0.632  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Cu  Cu6  1  0.505  0.923  0.141  1.0
  Cu  Cu7  1  0.005  0.577  0.859  1.0
  Cu  Cu8  1  0.495  0.077  0.859  1.0
  Cu  Cu9  1  0.995  0.423  0.141  1.0
  Se  Se10  1  0.905  0.997  0.821  1.0
  Se  Se11  1  0.405  0.503  0.179  1.0
  Se  Se12  1  0.095  0.003  0.179  1.0
  Se  Se13  1  0.595  0.497  0.821  1.0
  Se  Se14  1  0.688  0.832  0.377  1.0
  Se  Se15  1  0.188  0.668  0.623  1.0
  Se  Se16  1  0.312  0.168  0.623  1.0
  Se  Se17  1  0.812  0.332  0.377  1.0
  Cl  Cl18  1  0.382  0.842  0.963  1.0
  Cl  Cl19  1  0.882  0.658  0.037  1.0
  Cl  Cl20  1  0.618  0.158  0.037  1.0
  Cl  Cl21  1  0.118  0.342  0.963  1.0
  O  O22  1  0.014  0.812  0.787  1.0
  O  O23  1  0.514  0.688  0.213  1.0
  O  O24  1  0.986  0.188  0.213  1.0
  O  O25  1  0.486  0.312  0.787  1.0
  O  O26  1  0.712  0.936  0.781  1.0
  O  O27  1  0.212  0.564  0.219  1.0
  O  O28  1  0.288  0.064  0.219  1.0
  O  O29  1  0.788  0.436  0.781  1.0
  O  O30  1  0.532  0.621  0.698  1.0
  O  O31  1  0.032  0.879  0.302  1.0
  O  O32  1  0.468  0.379  0.302  1.0
  O  O33  1  0.968  0.121  0.698  1.0
  O  O34  1  0.536  0.759  0.477  1.0
  O  O35  1  0.036  0.741  0.523  1.0
  O  O36  1  0.464  0.241  0.523  1.0
  O  O37  1  0.964  0.259  0.477  1.0
  O  O38  1  0.766  0.959  0.498  1.0
  O  O39  1  0.266  0.541  0.502  1.0
  O  O40  1  0.234  0.041  0.502  1.0
  O  O41  1  0.734  0.459  0.498  1.0
  O  O42  1  0.594  0.999  0.299  1.0
  O  O43  1  0.094  0.501  0.701  1.0
  O  O44  1  0.406  0.001  0.701  1.0
  O  O45  1  0.906  0.499  0.299  1.0
[/CIF]
.