data_Cu2(ReSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.75
_cell_length_b   9.75
_cell_length_c   12.21
_cell_angle_alpha   94.72
_cell_angle_beta   94.72
_cell_angle_gamma   61.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2(ReSe2)3
_chemical_formula_sum   'Cu8 Re12 Se24'
_cell_volume   1015.93
_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  0.09  0.84  0.04  1.0
  Cu  Cu1  1  0.5  0.16  0.12  1.0
  Cu  Cu2  1  0.54  0.75  0.15  1.0
  Cu  Cu3  1  0.05  0.25  0.01  1.0
  Cu  Cu4  1  0.63  0.75  0.93  1.0
  Cu  Cu5  1  0.96  0.25  0.23  1.0
  Cu  Cu6  1  0.09  0.44  0.04  1.0
  Cu  Cu7  1  0.5  0.56  0.12  1.0
  Re  Re8  1  0.54  0.84  0.59  1.0
  Re  Re9  1  0.05  0.16  0.57  1.0
  Re  Re10  1  0.64  0.84  0.49  1.0
  Re  Re11  1  0.95  0.16  0.67  1.0
  Re  Re12  1  0.28  0.9  0.03  1.0
  Re  Re13  1  0.31  0.1  0.13  1.0
  Re  Re14  1  0.9  0.9  0.05  1.0
  Re  Re15  1  0.7  0.1  0.11  1.0
  Re  Re16  1  0.15  0.41  0.62  1.0
  Re  Re17  1  0.44  0.59  0.53  1.0
  Re  Re18  1  0.02  0.41  0.46  1.0
  Re  Re19  1  0.57  0.59  0.7  1.0
  Se  Se20  1  0.79  0.23  0.22  1.0
  Se  Se21  1  0.8  0.77  0.94  1.0
  Se  Se22  1  0.39  0.23  0.86  1.0
  Se  Se23  1  0.2  0.77  0.29  1.0
  Se  Se24  1  0.86  0.94  0.46  1.0
  Se  Se25  1  0.73  0.06  0.7  1.0
  Se  Se26  1  0.32  0.94  0.62  1.0
  Se  Se27  1  0.27  0.06  0.54  1.0
  Se  Se28  1  0.63  0.22  0.09  1.0
  Se  Se29  1  0.96  0.78  0.07  1.0
  Se  Se30  1  0.55  0.22  0.99  1.0
  Se  Se31  1  0.04  0.78  0.17  1.0
  Se  Se32  1  0.59  0.59  0.1  1.0
  Se  Se33  1  1.0  0.41  0.06  1.0
  Se  Se34  1  0.41  0.59  0.14  1.0
  Se  Se35  1  0.18  0.41  0.02  1.0
  Se  Se36  1  0.38  0.48  0.85  1.0
  Se  Se37  1  0.21  0.52  0.31  1.0
  Se  Se38  1  0.8  0.48  0.23  1.0
  Se  Se39  1  0.79  0.52  0.93  1.0
  Se  Se40  1  0.19  0.83  0.06  1.0
  Se  Se41  1  0.4  0.17  0.1  1.0
  Se  Se42  1  0.98  0.83  0.02  1.0
  Se  Se43  1  0.61  0.17  0.14  1.0

data_Cu2(ReSe2)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.75
_cell_length_b   9.75
_cell_length_c   12.21
_cell_angle_alpha   85.28
_cell_angle_beta   85.28
_cell_angle_gamma   61.5
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu2(ReSe2)3
_chemical_formula_sum   'Cu8 Re12 Se24'
_cell_volume   1015.93
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Re  Re0  2  0.1  0.9  0.03  1.0
  Re  Re1  2  0.16  0.16  0.41  1.0
  Cu  Cu2  2  0.16  0.25  0.85  1.0
  Re  Re3  2  0.23  0.41  0.62  1.0
  Cu  Cu4  2  0.25  0.25  0.07  1.0
  Re  Re5  2  0.26  0.16  0.51  1.0
  Cu  Cu6  2  0.29  0.44  0.04  1.0
  Cu  Cu7  2  0.29  0.84  0.04  1.0
  Re  Re8  2  0.36  0.41  0.46  1.0
  Re  Re9  2  0.49  0.9  0.05  1.0
  Se  Se10  2  0.0  0.48  0.85  1.0
  Se  Se11  2  0.01  0.77  0.14  1.0
  Se  Se12  2  0.06  0.94  0.62  1.0
  Se  Se13  2  0.17  0.78  0.01  1.0
  Se  Se14  2  0.19  0.83  0.06  1.0
  Se  Se15  2  0.2  0.41  0.02  1.0
  Se  Se16  2  0.25  0.78  0.91  1.0
  Se  Se17  2  0.38  0.41  0.06  1.0
  Se  Se18  2  0.4  0.83  0.02  1.0
  Se  Se19  2  0.41  0.77  0.78  1.0
  Se  Se20  2  0.42  0.52  0.77  1.0
  Se  Se21  2  0.48  0.06  0.54  1.0

Cu Cu Cu Cu Cu Cu Cu Cu Re Re Re Re Re Re Re Re Re Re Re Re Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
Cu2(ReSe2)3 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Cu2(ReSe2)3 cluster. There are six inequivalent Re sites. In the first Re site, Re(1) is bonded in a 1-coordinate geometry to one Re(2), one Re(6), and one Se(4) atom. The Re(1)-Re(2) bond length is 1.64 Å. The Re(1)-Re(6) bond length is 2.75 Å. The Re(1)-Se(4) bond length is 1.94 Å. In the second Re site, Re(2) is bonded in a distorted bent 150 degrees geometry to one Re(1) and one Se(3) atom. The Re(2)-Se(3) bond length is 2.79 Å. In the third Re site, Re(3) is bonded in a single-bond geometry to one Se(11) atom. The Re(3)-Se(11) bond length is 1.45 Å. In the fourth Re site, Re(4) is bonded in a 2-coordinate geometry to one Se(12) and one Se(5) atom. The Re(4)-Se(12) bond length is 0.89 Å. The Re(4)-Se(5) bond length is 1.09 Å. In the fifth Re site, Re(5) is bonded in a 2-coordinate geometry to one Re(6) and one Se(4) atom. The Re(5)-Re(6) bond length is 2.31 Å. The Re(5)-Se(4) bond length is 3.10 Å. In the sixth Re site, Re(6) is bonded in a 6-coordinate geometry to one Re(1), one Re(5), one Cu(3), one Se(10), one Se(4), and one Se(9) atom. The Re(6)-Cu(3) bond length is 3.24 Å. The Re(6)-Se(10) bond length is 3.30 Å. The Re(6)-Se(4) bond length is 3.24 Å. The Re(6)-Se(9) bond length is 3.25 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Se(11), one Se(12), and one Se(6) atom. The Cu(1)-Se(11) bond length is 0.99 Å. The Cu(1)-Se(12) bond length is 1.07 Å. The Cu(1)-Se(6) bond length is 1.84 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Se(7) atom. The Cu(2)-Se(7) bond length is 1.45 Å. In the third Cu site, Cu(3) is bonded in a distorted L-shaped geometry to one Re(6), one Se(1), and one Se(10) atom. The Cu(3)-Se(1) bond length is 1.74 Å. The Cu(3)-Se(10) bond length is 2.05 Å. In the fourth Cu site, Cu(4) is bonded in a bent 150 degrees geometry to one Se(7) and one Se(8) atom. The Cu(4)-Se(7) bond length is 1.14 Å. The Cu(4)-Se(8) bond length is 0.85 Å. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Cu(3) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Se(6), one Se(8), and one Se(9) atom. The Se(2)-Se(6) bond length is 2.09 Å. The Se(2)-Se(8) bond length is 2.71 Å. The Se(2)-Se(9) bond length is 2.46 Å. In the third Se site, Se(3) is bonded in a single-bond geometry to one Re(2) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one Re(1), one Re(5), one Re(6), and one Se(4) atom. The Se(4)-Se(4) bond length is 1.57 Å. In the fifth Se site, Se(5) is bonded in a 2-coordinate geometry to one Re(4), one Se(12), and one Se(6) atom. The Se(5)-Se(12) bond length is 0.84 Å. The Se(5)-Se(6) bond length is 1.36 Å. In the sixth Se site, Se(6) is bonded in a 2-coordinate geometry to one Cu(1), one Se(2), and one Se(5) atom. In the seventh Se site, Se(7) is bonded in a water-like geometry to one Cu(2) and one Cu(4) atom. In the eighth Se site, Se(8) is bonded in a single-bond geometry to one Cu(4) and one Se(2) atom. In the ninth Se site, Se(9) is bonded in a 2-coordinate geometry to one Re(6) and one Se(2) atom. In the tenth Se site, Se(10) is bonded in a distorted single-bond geometry to one Re(6) and one Cu(3) atom. In the eleventh Se site, Se(11) is bonded in a distorted bent 150 degrees geometry to one Re(3) and one Cu(1) atom. In the twelfth Se site, Se(12) is bonded in a 3-coordinate geometry to one Re(4), one Cu(1), and one Se(5) atom.