The material described by Cs4Re6Se13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to one Cs(2), one Se(4), two equivalent Se(1), two equivalent Se(2), two equivalent Se(5), two equivalent Se(6), and two equivalent Se(7) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Cs(1), one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), and two equivalent Se(7) atoms. 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(5), and one Se(6) atom to form distorted edge-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(5), and one Se(7) atom to form distorted edge-sharing ReSe5 square pyramids. In the third Re site, Re(3) 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 corner and edge-sharing ReSe5 square pyramids. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), one Re(1), one Re(2), and one Re(3) atom to form distorted edge-sharing SeCs2Re3 square pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(2), two equivalent Cs(1), one Re(1), one Re(2), and one Re(3) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cs(2), one Re(1), one Re(2), and one Re(3) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Re(3) atoms. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Cs(2), two equivalent Cs(1), one Re(1), one Re(2), and one Re(3) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Re(1), and one Se(6) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Re(2), and one Se(7) atom. is represented by the CIF file [CIF]
data_Cs4Re6Se13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.418
_cell_length_b   10.418
_cell_length_c   14.378
_cell_angle_alpha   84.599
_cell_angle_beta   84.599
_cell_angle_gamma   119.880
_symmetry_Int_Tables_number   1
_cell_volume   1328.876
_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
  Cs  Cs0  1  0.337  0.097  0.582  1.0
  Cs  Cs1  1  0.097  0.337  0.082  1.0
  Cs  Cs2  1  0.280  0.318  0.778  1.0
  Cs  Cs3  1  0.318  0.280  0.278  1.0
  Cs  Cs4  1  0.663  0.903  0.418  1.0
  Cs  Cs5  1  0.903  0.663  0.918  1.0
  Cs  Cs6  1  0.682  0.720  0.722  1.0
  Cs  Cs7  1  0.720  0.682  0.222  1.0
  Re  Re8  1  0.684  0.007  0.978  1.0
  Re  Re9  1  0.418  0.852  0.925  1.0
  Re  Re10  1  0.316  0.993  0.022  1.0
  Re  Re11  1  0.582  0.148  0.075  1.0
  Re  Re12  1  0.852  0.418  0.425  1.0
  Re  Re13  1  0.148  0.582  0.575  1.0
  Re  Re14  1  0.007  0.684  0.478  1.0
  Re  Re15  1  0.148  0.562  0.393  1.0
  Re  Re16  1  0.993  0.316  0.522  1.0
  Re  Re17  1  0.852  0.438  0.607  1.0
  Re  Re18  1  0.562  0.148  0.893  1.0
  Re  Re19  1  0.438  0.852  0.107  1.0
  Se  Se20  1  0.187  0.710  0.054  1.0
  Se  Se21  1  0.696  0.010  0.153  1.0
  Se  Se22  1  0.344  0.992  0.196  1.0
  Se  Se23  1  0.710  0.187  0.554  1.0
  Se  Se24  1  0.640  0.360  0.750  1.0
  Se  Se25  1  0.461  0.280  0.993  1.0
  Se  Se26  1  0.656  0.008  0.804  1.0
  Se  Se27  1  0.290  0.813  0.446  1.0
  Se  Se28  1  0.010  0.696  0.653  1.0
  Se  Se29  1  0.949  0.028  0.932  1.0
  Se  Se30  1  0.727  0.364  0.167  1.0
  Se  Se31  1  0.051  0.972  0.068  1.0
  Se  Se32  1  0.720  0.539  0.507  1.0
  Se  Se33  1  0.304  0.990  0.847  1.0
  Se  Se34  1  0.813  0.290  0.946  1.0
  Se  Se35  1  0.008  0.656  0.304  1.0
  Se  Se36  1  0.364  0.727  0.667  1.0
  Se  Se37  1  0.360  0.640  0.250  1.0
  Se  Se38  1  0.992  0.344  0.696  1.0
  Se  Se39  1  0.280  0.461  0.493  1.0
  Se  Se40  1  0.539  0.720  0.007  1.0
  Se  Se41  1  0.273  0.636  0.833  1.0
  Se  Se42  1  0.028  0.949  0.432  1.0
  Se  Se43  1  0.636  0.273  0.333  1.0
  Se  Se44  1  0.972  0.051  0.568  1.0
  Se  Se45  1  0.990  0.304  0.347  1.0
[/CIF]
.
The material described by Cs4Re6Se13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to one Cs(2), one Se(4), two equivalent Se(1), two equivalent Se(2), two equivalent Se(5), two equivalent Se(6), and two equivalent Se(7) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Cs(1), one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), and two equivalent Se(7) atoms. 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(5), and one Se(6) atom to form distorted edge-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(5), and one Se(7) atom to form distorted edge-sharing ReSe5 square pyramids. In the third Re site, Re(3) 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 corner and edge-sharing ReSe5 square pyramids. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cs(1), one Re(1), one Re(2), and one Re(3) atom to form distorted edge-sharing SeCs2Re3 square pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(2), two equivalent Cs(1), one Re(1), one Re(2), and one Re(3) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cs(2), one Re(1), one Re(2), and one Re(3) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Re(3) atoms. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Cs(2), two equivalent Cs(1), one Re(1), one Re(2), and one Re(3) atom. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), one Re(1), and one Se(6) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Re(2), and one Se(7) atom. is represented by the CIF file [CIF]
data_Cs4Re6Se13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.418
_cell_length_b   10.418
_cell_length_c   14.378
_cell_angle_alpha   84.599
_cell_angle_beta   84.599
_cell_angle_gamma   119.880
_symmetry_Int_Tables_number   1
_cell_volume   1328.876
_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
  Cs  Cs0  1  0.337  0.097  0.582  1.0
  Cs  Cs1  1  0.097  0.337  0.082  1.0
  Cs  Cs2  1  0.280  0.318  0.778  1.0
  Cs  Cs3  1  0.318  0.280  0.278  1.0
  Cs  Cs4  1  0.663  0.903  0.418  1.0
  Cs  Cs5  1  0.903  0.663  0.918  1.0
  Cs  Cs6  1  0.682  0.720  0.722  1.0
  Cs  Cs7  1  0.720  0.682  0.222  1.0
  Re  Re8  1  0.684  0.007  0.978  1.0
  Re  Re9  1  0.418  0.852  0.925  1.0
  Re  Re10  1  0.316  0.993  0.022  1.0
  Re  Re11  1  0.582  0.148  0.075  1.0
  Re  Re12  1  0.852  0.418  0.425  1.0
  Re  Re13  1  0.148  0.582  0.575  1.0
  Re  Re14  1  0.007  0.684  0.478  1.0
  Re  Re15  1  0.148  0.562  0.393  1.0
  Re  Re16  1  0.993  0.316  0.522  1.0
  Re  Re17  1  0.852  0.438  0.607  1.0
  Re  Re18  1  0.562  0.148  0.893  1.0
  Re  Re19  1  0.438  0.852  0.107  1.0
  Se  Se20  1  0.187  0.710  0.054  1.0
  Se  Se21  1  0.696  0.010  0.153  1.0
  Se  Se22  1  0.344  0.992  0.196  1.0
  Se  Se23  1  0.710  0.187  0.554  1.0
  Se  Se24  1  0.640  0.360  0.750  1.0
  Se  Se25  1  0.461  0.280  0.993  1.0
  Se  Se26  1  0.656  0.008  0.804  1.0
  Se  Se27  1  0.290  0.813  0.446  1.0
  Se  Se28  1  0.010  0.696  0.653  1.0
  Se  Se29  1  0.949  0.028  0.932  1.0
  Se  Se30  1  0.727  0.364  0.167  1.0
  Se  Se31  1  0.051  0.972  0.068  1.0
  Se  Se32  1  0.720  0.539  0.507  1.0
  Se  Se33  1  0.304  0.990  0.847  1.0
  Se  Se34  1  0.813  0.290  0.946  1.0
  Se  Se35  1  0.008  0.656  0.304  1.0
  Se  Se36  1  0.364  0.727  0.667  1.0
  Se  Se37  1  0.360  0.640  0.250  1.0
  Se  Se38  1  0.992  0.344  0.696  1.0
  Se  Se39  1  0.280  0.461  0.493  1.0
  Se  Se40  1  0.539  0.720  0.007  1.0
  Se  Se41  1  0.273  0.636  0.833  1.0
  Se  Se42  1  0.028  0.949  0.432  1.0
  Se  Se43  1  0.636  0.273  0.333  1.0
  Se  Se44  1  0.972  0.051  0.568  1.0
  Se  Se45  1  0.990  0.304  0.347  1.0
[/CIF]
.