The crystal structure described by Re3PbSe6 crystallizes in the monoclinic Cc space group. There are six inequivalent Re sites. In the first Re site, Re(1) is bonded to one Se(10), one Se(11), one Se(2), one Se(4), and one Se(8) 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(12), one Se(3), one Se(7), and one Se(9) 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(12), one Se(2), one Se(3), one Se(8), and one Se(9) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the fourth Re site, Re(4) is bonded to one Se(1), one Se(10), one Se(11), one Se(4), and one Se(7) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the fifth Re site, Re(5) is bonded to one Se(10), one Se(12), one Se(2), one Se(5), and one Se(7) atom to form distorted edge-sharing ReSe5 square pyramids. In the sixth Re site, Re(6) is bonded to one Se(1), one Se(11), one Se(6), one Se(8), and one Se(9) atom to form distorted edge-sharing ReSe5 square pyramids. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one Se(3), one Se(4), one Se(5), one Se(7), and one Se(9) atom. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one Se(11), one Se(3), and one Se(6) atom. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Re(2), one Re(4), and one Re(6) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Re(5) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Re(2), one Re(3), one Pb(1), and one Pb(2) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(4), and one Pb(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Re(5), one Pb(1), and one Se(6) atom. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one Re(6), one Pb(2), and one Se(5) atom. In the seventh Se site, Se(7) is bonded in a 3-coordinate geometry to one Re(2), one Re(4), one Re(5), and one Pb(1) atom. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Re(6) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Re(2), one Re(3), one Re(6), and one Pb(1) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to one Re(1), one Re(4), and one Re(5) atom. In the eleventh Se site, Se(11) is bonded in a 4-coordinate geometry to one Re(1), one Re(4), one Re(6), and one Pb(2) atom. In the twelfth Se site, Se(12) is bonded in a 3-coordinate geometry to one Re(2), one Re(3), and one Re(5) atom. is represented by the CIF card [CIF]
data_Re3PbSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.886
_cell_length_b   9.886
_cell_length_c   12.417
_cell_angle_alpha   89.682
_cell_angle_beta   89.682
_cell_angle_gamma   60.516
_symmetry_Int_Tables_number   1
_cell_volume   1056.259
_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
  Re  Re0  1  0.600  0.810  0.081  1.0
  Re  Re1  1  0.187  0.398  0.424  1.0
  Re  Re2  1  0.398  0.187  0.924  1.0
  Re  Re3  1  0.810  0.600  0.581  1.0
  Re  Re4  1  0.478  0.110  0.130  1.0
  Re  Re5  1  0.887  0.522  0.374  1.0
  Re  Re6  1  0.522  0.887  0.874  1.0
  Re  Re7  1  0.110  0.478  0.630  1.0
  Re  Re8  1  0.309  0.009  0.030  1.0
  Re  Re9  1  0.986  0.692  0.474  1.0
  Re  Re10  1  0.692  0.986  0.974  1.0
  Re  Re11  1  0.009  0.309  0.530  1.0
  Pb  Pb12  1  0.763  0.261  0.226  1.0
  Pb  Pb13  1  0.261  0.763  0.726  1.0
  Pb  Pb14  1  0.654  0.114  0.496  1.0
  Pb  Pb15  1  0.114  0.654  0.996  1.0
  Se  Se16  1  0.606  0.064  0.780  1.0
  Se  Se17  1  0.936  0.393  0.725  1.0
  Se  Se18  1  0.393  0.936  0.225  1.0
  Se  Se19  1  0.064  0.606  0.280  1.0
  Se  Se20  1  0.454  0.266  0.311  1.0
  Se  Se21  1  0.745  0.548  0.191  1.0
  Se  Se22  1  0.548  0.745  0.691  1.0
  Se  Se23  1  0.266  0.454  0.811  1.0
  Se  Se24  1  0.009  0.057  0.587  1.0
  Se  Se25  1  0.950  0.976  0.919  1.0
  Se  Se26  1  0.976  0.950  0.419  1.0
  Se  Se27  1  0.057  0.009  0.087  1.0
  Se  Se28  1  0.239  0.082  0.834  1.0
  Se  Se29  1  0.915  0.760  0.671  1.0
  Se  Se30  1  0.760  0.915  0.171  1.0
  Se  Se31  1  0.082  0.239  0.334  1.0
  Se  Se32  1  0.572  0.274  0.023  1.0
  Se  Se33  1  0.721  0.431  0.480  1.0
  Se  Se34  1  0.431  0.721  0.980  1.0
  Se  Se35  1  0.274  0.572  0.523  1.0
  Se  Se36  1  0.693  0.801  0.432  1.0
  Se  Se37  1  0.198  0.296  0.077  1.0
  Se  Se38  1  0.296  0.198  0.577  1.0
  Se  Se39  1  0.801  0.693  0.932  1.0
[/CIF]
.
The crystal structure described by Re3PbSe6 crystallizes in the monoclinic Cc space group. There are six inequivalent Re sites. In the first Re site, Re(1) is bonded to one Se(10), one Se(11), one Se(2), one Se(4), and one Se(8) 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(12), one Se(3), one Se(7), and one Se(9) 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(12), one Se(2), one Se(3), one Se(8), and one Se(9) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the fourth Re site, Re(4) is bonded to one Se(1), one Se(10), one Se(11), one Se(4), and one Se(7) atom to form a mixture of distorted edge and corner-sharing ReSe5 square pyramids. In the fifth Re site, Re(5) is bonded to one Se(10), one Se(12), one Se(2), one Se(5), and one Se(7) atom to form distorted edge-sharing ReSe5 square pyramids. In the sixth Re site, Re(6) is bonded to one Se(1), one Se(11), one Se(6), one Se(8), and one Se(9) atom to form distorted edge-sharing ReSe5 square pyramids. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one Se(3), one Se(4), one Se(5), one Se(7), and one Se(9) atom. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one Se(11), one Se(3), and one Se(6) atom. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Re(2), one Re(4), and one Re(6) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Re(5) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Re(2), one Re(3), one Pb(1), and one Pb(2) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(4), and one Pb(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Re(5), one Pb(1), and one Se(6) atom. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one Re(6), one Pb(2), and one Se(5) atom. In the seventh Se site, Se(7) is bonded in a 3-coordinate geometry to one Re(2), one Re(4), one Re(5), and one Pb(1) atom. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Re(1), one Re(3), and one Re(6) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Re(2), one Re(3), one Re(6), and one Pb(1) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to one Re(1), one Re(4), and one Re(5) atom. In the eleventh Se site, Se(11) is bonded in a 4-coordinate geometry to one Re(1), one Re(4), one Re(6), and one Pb(2) atom. In the twelfth Se site, Se(12) is bonded in a 3-coordinate geometry to one Re(2), one Re(3), and one Re(5) atom. is represented by the CIF card [CIF]
data_Re3PbSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.886
_cell_length_b   9.886
_cell_length_c   12.417
_cell_angle_alpha   89.682
_cell_angle_beta   89.682
_cell_angle_gamma   60.516
_symmetry_Int_Tables_number   1
_cell_volume   1056.259
_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
  Re  Re0  1  0.600  0.810  0.081  1.0
  Re  Re1  1  0.187  0.398  0.424  1.0
  Re  Re2  1  0.398  0.187  0.924  1.0
  Re  Re3  1  0.810  0.600  0.581  1.0
  Re  Re4  1  0.478  0.110  0.130  1.0
  Re  Re5  1  0.887  0.522  0.374  1.0
  Re  Re6  1  0.522  0.887  0.874  1.0
  Re  Re7  1  0.110  0.478  0.630  1.0
  Re  Re8  1  0.309  0.009  0.030  1.0
  Re  Re9  1  0.986  0.692  0.474  1.0
  Re  Re10  1  0.692  0.986  0.974  1.0
  Re  Re11  1  0.009  0.309  0.530  1.0
  Pb  Pb12  1  0.763  0.261  0.226  1.0
  Pb  Pb13  1  0.261  0.763  0.726  1.0
  Pb  Pb14  1  0.654  0.114  0.496  1.0
  Pb  Pb15  1  0.114  0.654  0.996  1.0
  Se  Se16  1  0.606  0.064  0.780  1.0
  Se  Se17  1  0.936  0.393  0.725  1.0
  Se  Se18  1  0.393  0.936  0.225  1.0
  Se  Se19  1  0.064  0.606  0.280  1.0
  Se  Se20  1  0.454  0.266  0.311  1.0
  Se  Se21  1  0.745  0.548  0.191  1.0
  Se  Se22  1  0.548  0.745  0.691  1.0
  Se  Se23  1  0.266  0.454  0.811  1.0
  Se  Se24  1  0.009  0.057  0.587  1.0
  Se  Se25  1  0.950  0.976  0.919  1.0
  Se  Se26  1  0.976  0.950  0.419  1.0
  Se  Se27  1  0.057  0.009  0.087  1.0
  Se  Se28  1  0.239  0.082  0.834  1.0
  Se  Se29  1  0.915  0.760  0.671  1.0
  Se  Se30  1  0.760  0.915  0.171  1.0
  Se  Se31  1  0.082  0.239  0.334  1.0
  Se  Se32  1  0.572  0.274  0.023  1.0
  Se  Se33  1  0.721  0.431  0.480  1.0
  Se  Se34  1  0.431  0.721  0.980  1.0
  Se  Se35  1  0.274  0.572  0.523  1.0
  Se  Se36  1  0.693  0.801  0.432  1.0
  Se  Se37  1  0.198  0.296  0.077  1.0
  Se  Se38  1  0.296  0.198  0.577  1.0
  Se  Se39  1  0.801  0.693  0.932  1.0
[/CIF]
.