The compound described by Cu5Se2(O4Cl)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 in a 6-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and one Cl(1) atom. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(4), and two equivalent Cl(1) atoms to form distorted edge-sharing CuCl2O3 trigonal bipyramids. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Se(1) atom. In the second O site, O(2) is bonded to one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Cu(2) and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(3), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Cu5Se2(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   6.036
_cell_length_c   13.713
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.299
_symmetry_Int_Tables_number   1
_cell_volume   461.331
_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  0.511  0.742  0.003  1.0
  Cu  Cu1  1  0.055  0.434  0.311  1.0
  Cu  Cu2  1  0.945  0.566  0.689  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.555  0.434  0.189  1.0
  Cu  Cu5  1  0.445  0.566  0.811  1.0
  Cu  Cu6  1  0.011  0.742  0.497  1.0
  Cu  Cu7  1  0.489  0.258  0.997  1.0
  Cu  Cu8  1  0.000  0.500  0.000  1.0
  Cu  Cu9  1  0.989  0.258  0.503  1.0
  Se  Se10  1  0.599  0.938  0.635  1.0
  Se  Se11  1  0.901  0.062  0.135  1.0
  Se  Se12  1  0.099  0.938  0.865  1.0
  Se  Se13  1  0.401  0.062  0.365  1.0
  Cl  Cl14  1  0.232  0.328  0.675  1.0
  Cl  Cl15  1  0.732  0.328  0.825  1.0
  Cl  Cl16  1  0.768  0.672  0.325  1.0
  Cl  Cl17  1  0.268  0.672  0.175  1.0
  O  O18  1  0.425  0.776  0.557  1.0
  O  O19  1  0.181  0.505  0.439  1.0
  O  O20  1  0.631  0.026  0.074  1.0
  O  O21  1  0.681  0.505  0.061  1.0
  O  O22  1  0.318  0.252  0.278  1.0
  O  O23  1  0.075  0.224  0.057  1.0
  O  O24  1  0.575  0.224  0.443  1.0
  O  O25  1  0.819  0.495  0.561  1.0
  O  O26  1  0.869  0.974  0.574  1.0
  O  O27  1  0.182  0.748  0.778  1.0
  O  O28  1  0.682  0.748  0.722  1.0
  O  O29  1  0.319  0.495  0.939  1.0
  O  O30  1  0.818  0.252  0.222  1.0
  O  O31  1  0.925  0.776  0.943  1.0
  O  O32  1  0.131  0.026  0.426  1.0
  O  O33  1  0.369  0.974  0.926  1.0
[/CIF]
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The compound described by Cu5Se2(O4Cl)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 in a 6-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and one Cl(1) atom. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(4), and two equivalent Cl(1) atoms to form distorted edge-sharing CuCl2O3 trigonal bipyramids. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Se(1) atom. In the second O site, O(2) is bonded to one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Cu(2) and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(3), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Cu5Se2(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   6.036
_cell_length_c   13.713
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.299
_symmetry_Int_Tables_number   1
_cell_volume   461.331
_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  0.511  0.742  0.003  1.0
  Cu  Cu1  1  0.055  0.434  0.311  1.0
  Cu  Cu2  1  0.945  0.566  0.689  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.555  0.434  0.189  1.0
  Cu  Cu5  1  0.445  0.566  0.811  1.0
  Cu  Cu6  1  0.011  0.742  0.497  1.0
  Cu  Cu7  1  0.489  0.258  0.997  1.0
  Cu  Cu8  1  0.000  0.500  0.000  1.0
  Cu  Cu9  1  0.989  0.258  0.503  1.0
  Se  Se10  1  0.599  0.938  0.635  1.0
  Se  Se11  1  0.901  0.062  0.135  1.0
  Se  Se12  1  0.099  0.938  0.865  1.0
  Se  Se13  1  0.401  0.062  0.365  1.0
  Cl  Cl14  1  0.232  0.328  0.675  1.0
  Cl  Cl15  1  0.732  0.328  0.825  1.0
  Cl  Cl16  1  0.768  0.672  0.325  1.0
  Cl  Cl17  1  0.268  0.672  0.175  1.0
  O  O18  1  0.425  0.776  0.557  1.0
  O  O19  1  0.181  0.505  0.439  1.0
  O  O20  1  0.631  0.026  0.074  1.0
  O  O21  1  0.681  0.505  0.061  1.0
  O  O22  1  0.318  0.252  0.278  1.0
  O  O23  1  0.075  0.224  0.057  1.0
  O  O24  1  0.575  0.224  0.443  1.0
  O  O25  1  0.819  0.495  0.561  1.0
  O  O26  1  0.869  0.974  0.574  1.0
  O  O27  1  0.182  0.748  0.778  1.0
  O  O28  1  0.682  0.748  0.722  1.0
  O  O29  1  0.319  0.495  0.939  1.0
  O  O30  1  0.818  0.252  0.222  1.0
  O  O31  1  0.925  0.776  0.943  1.0
  O  O32  1  0.131  0.026  0.426  1.0
  O  O33  1  0.369  0.974  0.926  1.0
[/CIF]
.