The compound described by Cu2(ReSe2)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the second Re site, Re(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the third Re site, Re(3) is bonded to one Se(1), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form distorted edge-sharing ReSe5 square pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted linear geometry to one Cu(3) and two equivalent Se(2) atoms. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Cu(3), one Se(2), one Se(5), and one Se(6) atom. In the third Cu site, Cu(3) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), two equivalent Se(3), and two equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the second Se site, Se(2) is bonded to one Re(1), one Re(2), one Cu(1), and one Cu(2) atom to form corner-sharing SeCu2Re2 tetrahedra. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Cu(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Re(1), one Re(2), one Re(3), and one Cu(2) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Re(3), one Cu(2), one Cu(3), and one Se(6) atom. is represented by the CIF card [CIF]
data_Cu2(ReSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.751
_cell_length_b   9.751
_cell_length_c   12.214
_cell_angle_alpha   85.276
_cell_angle_beta   85.276
_cell_angle_gamma   61.497
_symmetry_Int_Tables_number   1
_cell_volume   1015.930
_cell_formula_units_Z   4
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  0.584  0.416  0.750  1.0
  Cu  Cu1  1  0.416  0.584  0.250  1.0
  Cu  Cu2  1  0.673  0.121  0.906  1.0
  Cu  Cu3  1  0.327  0.879  0.094  1.0
  Cu  Cu4  1  0.879  0.327  0.594  1.0
  Cu  Cu5  1  0.121  0.673  0.406  1.0
  Cu  Cu6  1  0.845  0.155  0.750  1.0
  Cu  Cu7  1  0.155  0.845  0.250  1.0
  Re  Re8  1  0.482  0.113  0.622  1.0
  Re  Re9  1  0.518  0.887  0.378  1.0
  Re  Re10  1  0.887  0.518  0.878  1.0
  Re  Re11  1  0.113  0.482  0.122  1.0
  Re  Re12  1  0.592  0.812  0.586  1.0
  Re  Re13  1  0.408  0.188  0.414  1.0
  Re  Re14  1  0.188  0.408  0.914  1.0
  Re  Re15  1  0.812  0.592  0.086  1.0
  Re  Re16  1  0.302  0.020  0.537  1.0
  Re  Re17  1  0.698  0.980  0.463  1.0
  Re  Re18  1  0.980  0.698  0.963  1.0
  Re  Re19  1  0.020  0.302  0.037  1.0
  Se  Se20  1  0.384  0.940  0.736  1.0
  Se  Se21  1  0.616  0.060  0.264  1.0
  Se  Se22  1  0.060  0.616  0.764  1.0
  Se  Se23  1  0.940  0.384  0.236  1.0
  Se  Se24  1  0.458  0.270  0.798  1.0
  Se  Se25  1  0.542  0.730  0.202  1.0
  Se  Se26  1  0.730  0.542  0.702  1.0
  Se  Se27  1  0.270  0.458  0.298  1.0
  Se  Se28  1  0.758  0.915  0.664  1.0
  Se  Se29  1  0.242  0.085  0.336  1.0
  Se  Se30  1  0.085  0.242  0.836  1.0
  Se  Se31  1  0.915  0.758  0.164  1.0
  Se  Se32  1  0.588  0.269  0.499  1.0
  Se  Se33  1  0.412  0.731  0.501  1.0
  Se  Se34  1  0.731  0.412  0.001  1.0
  Se  Se35  1  0.269  0.588  0.999  1.0
  Se  Se36  1  0.692  0.795  0.930  1.0
  Se  Se37  1  0.308  0.205  0.070  1.0
  Se  Se38  1  0.205  0.308  0.570  1.0
  Se  Se39  1  0.795  0.692  0.430  1.0
  Se  Se40  1  0.023  0.058  0.584  1.0
  Se  Se41  1  0.977  0.942  0.416  1.0
  Se  Se42  1  0.942  0.977  0.916  1.0
  Se  Se43  1  0.058  0.023  0.084  1.0
[/CIF]
.
The compound described by Cu2(ReSe2)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the second Re site, Re(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the third Re site, Re(3) is bonded to one Se(1), one Se(3), one Se(4), one Se(5), and one Se(6) atom to form distorted edge-sharing ReSe5 square pyramids. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted linear geometry to one Cu(3) and two equivalent Se(2) atoms. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Cu(3), one Se(2), one Se(5), and one Se(6) atom. In the third Cu site, Cu(3) is bonded in a 7-coordinate geometry to one Cu(1), two equivalent Cu(2), two equivalent Se(3), and two equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the second Se site, Se(2) is bonded to one Re(1), one Re(2), one Cu(1), and one Cu(2) atom to form corner-sharing SeCu2Re2 tetrahedra. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Cu(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Re(1), one Re(2), one Re(3), and one Cu(2) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Re(3), one Cu(2), one Cu(3), and one Se(6) atom. is represented by the CIF card [CIF]
data_Cu2(ReSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.751
_cell_length_b   9.751
_cell_length_c   12.214
_cell_angle_alpha   85.276
_cell_angle_beta   85.276
_cell_angle_gamma   61.497
_symmetry_Int_Tables_number   1
_cell_volume   1015.930
_cell_formula_units_Z   4
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  0.584  0.416  0.750  1.0
  Cu  Cu1  1  0.416  0.584  0.250  1.0
  Cu  Cu2  1  0.673  0.121  0.906  1.0
  Cu  Cu3  1  0.327  0.879  0.094  1.0
  Cu  Cu4  1  0.879  0.327  0.594  1.0
  Cu  Cu5  1  0.121  0.673  0.406  1.0
  Cu  Cu6  1  0.845  0.155  0.750  1.0
  Cu  Cu7  1  0.155  0.845  0.250  1.0
  Re  Re8  1  0.482  0.113  0.622  1.0
  Re  Re9  1  0.518  0.887  0.378  1.0
  Re  Re10  1  0.887  0.518  0.878  1.0
  Re  Re11  1  0.113  0.482  0.122  1.0
  Re  Re12  1  0.592  0.812  0.586  1.0
  Re  Re13  1  0.408  0.188  0.414  1.0
  Re  Re14  1  0.188  0.408  0.914  1.0
  Re  Re15  1  0.812  0.592  0.086  1.0
  Re  Re16  1  0.302  0.020  0.537  1.0
  Re  Re17  1  0.698  0.980  0.463  1.0
  Re  Re18  1  0.980  0.698  0.963  1.0
  Re  Re19  1  0.020  0.302  0.037  1.0
  Se  Se20  1  0.384  0.940  0.736  1.0
  Se  Se21  1  0.616  0.060  0.264  1.0
  Se  Se22  1  0.060  0.616  0.764  1.0
  Se  Se23  1  0.940  0.384  0.236  1.0
  Se  Se24  1  0.458  0.270  0.798  1.0
  Se  Se25  1  0.542  0.730  0.202  1.0
  Se  Se26  1  0.730  0.542  0.702  1.0
  Se  Se27  1  0.270  0.458  0.298  1.0
  Se  Se28  1  0.758  0.915  0.664  1.0
  Se  Se29  1  0.242  0.085  0.336  1.0
  Se  Se30  1  0.085  0.242  0.836  1.0
  Se  Se31  1  0.915  0.758  0.164  1.0
  Se  Se32  1  0.588  0.269  0.499  1.0
  Se  Se33  1  0.412  0.731  0.501  1.0
  Se  Se34  1  0.731  0.412  0.001  1.0
  Se  Se35  1  0.269  0.588  0.999  1.0
  Se  Se36  1  0.692  0.795  0.930  1.0
  Se  Se37  1  0.308  0.205  0.070  1.0
  Se  Se38  1  0.205  0.308  0.570  1.0
  Se  Se39  1  0.795  0.692  0.430  1.0
  Se  Se40  1  0.023  0.058  0.584  1.0
  Se  Se41  1  0.977  0.942  0.416  1.0
  Se  Se42  1  0.942  0.977  0.916  1.0
  Se  Se43  1  0.058  0.023  0.084  1.0
[/CIF]
.