The material structure described by Cs4(BSe)9 crystallizes in the triclinic P-1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one B(8), one B(9), one Se(3), one Se(6), one Se(8), one Se(9), two equivalent Se(2), and two equivalent Se(7) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one B(7), one B(8), one Se(1), one Se(3), one Se(4), one Se(5), one Se(7), one Se(9), and two equivalent Se(8) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), one Se(6), one Se(8), two equivalent Se(7), and two equivalent Se(9) atoms. In the fourth Cs site, Cs(4) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and two equivalent Se(5) atoms. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one B(2), one B(3), one B(4), one B(5), one B(6), and one Se(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(4), one B(5), one B(6), and one Se(2) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(4), one B(5), one B(6), and one Se(3) atom. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(5), one B(6), and one Se(4) atom. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(4), one B(6), and one Se(5) atom. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(3), one B(4), one B(5), and one Se(6) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one Cs(2), one Se(1), one Se(2), and one Se(7) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one Cs(1), one Cs(2), one Se(3), one Se(4), and one Se(8) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one Cs(1), one Se(5), one Se(6), and one Se(9) atom. There are nine inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Cs(2), one Cs(3), one Cs(4), one B(1), and one B(7) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to one Cs(4), two equivalent Cs(1), one B(2), and one B(7) atom. In the third Se site, Se(3) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(3), and one B(8) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Cs(2), one Cs(3), one Cs(4), one B(4), and one B(8) atom. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(4), one B(5), and one B(9) atom. In the sixth Se site, Se(6) is bonded in a distorted water-like geometry to one Cs(1), one Cs(3), one B(6), and one B(9) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(4), two equivalent Cs(1), two equivalent Cs(3), and one B(7) atom. In the eighth Se site, Se(8) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), one Cs(4), two equivalent Cs(2), and one B(8) atom. In the ninth Se site, Se(9) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(4), two equivalent Cs(3), and one B(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4(BSe)9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.031
_cell_length_b   11.153
_cell_length_c   11.493
_cell_angle_alpha   92.833
_cell_angle_beta   102.964
_cell_angle_gamma   110.394
_symmetry_Int_Tables_number   1
_cell_volume   1278.907
_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  0.646  0.006  0.373  1.0
  Cs  Cs1  1  0.354  0.994  0.627  1.0
  Cs  Cs2  1  0.612  0.368  0.131  1.0
  Cs  Cs3  1  0.388  0.632  0.869  1.0
  Cs  Cs4  1  0.753  0.628  0.473  1.0
  Cs  Cs5  1  0.247  0.372  0.527  1.0
  Cs  Cs6  1  0.826  0.382  0.748  1.0
  Cs  Cs7  1  0.174  0.618  0.252  1.0
  B  B8  1  0.123  0.134  0.082  1.0
  B  B9  1  0.877  0.866  0.918  1.0
  B  B10  1  0.114  0.979  0.116  1.0
  B  B11  1  0.886  0.021  0.884  1.0
  B  B12  1  0.155  0.032  0.981  1.0
  B  B13  1  0.845  0.968  0.019  1.0
  B  B14  1  0.059  0.125  0.924  1.0
  B  B15  1  0.941  0.875  0.076  1.0
  B  B16  1  0.957  0.130  0.024  1.0
  B  B17  1  0.043  0.870  0.976  1.0
  B  B18  1  0.991  0.038  0.140  1.0
  B  B19  1  0.009  0.962  0.860  1.0
  B  B20  1  0.350  0.177  0.299  1.0
  B  B21  1  0.650  0.823  0.701  1.0
  B  B22  1  0.322  0.230  0.859  1.0
  B  B23  1  0.678  0.770  0.141  1.0
  B  B24  1  0.928  0.250  0.252  1.0
  B  B25  1  0.072  0.750  0.748  1.0
  Se  Se26  1  0.275  0.282  0.193  1.0
  Se  Se27  1  0.725  0.718  0.807  1.0
  Se  Se28  1  0.262  0.985  0.259  1.0
  Se  Se29  1  0.738  0.015  0.741  1.0
  Se  Se30  1  0.335  0.085  0.946  1.0
  Se  Se31  1  0.665  0.915  0.054  1.0
  Se  Se32  1  0.154  0.266  0.836  1.0
  Se  Se33  1  0.846  0.734  0.164  1.0
  Se  Se34  1  0.912  0.280  0.080  1.0
  Se  Se35  1  0.088  0.720  0.920  1.0
  Se  Se36  1  0.975  0.101  0.301  1.0
  Se  Se37  1  0.025  0.899  0.699  1.0
  Se  Se38  1  0.503  0.256  0.434  1.0
  Se  Se39  1  0.497  0.744  0.566  1.0
  Se  Se40  1  0.467  0.335  0.799  1.0
  Se  Se41  1  0.533  0.665  0.201  1.0
  Se  Se42  1  0.904  0.363  0.367  1.0
  Se  Se43  1  0.096  0.637  0.633  1.0
[/CIF]
.
The material structure described by Cs4(BSe)9 crystallizes in the triclinic P-1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one B(8), one B(9), one Se(3), one Se(6), one Se(8), one Se(9), two equivalent Se(2), and two equivalent Se(7) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one B(7), one B(8), one Se(1), one Se(3), one Se(4), one Se(5), one Se(7), one Se(9), and two equivalent Se(8) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), one Se(6), one Se(8), two equivalent Se(7), and two equivalent Se(9) atoms. In the fourth Cs site, Cs(4) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and two equivalent Se(5) atoms. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one B(2), one B(3), one B(4), one B(5), one B(6), and one Se(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(1), one B(3), one B(4), one B(5), one B(6), and one Se(2) atom. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(4), one B(5), one B(6), and one Se(3) atom. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(5), one B(6), and one Se(4) atom. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(4), one B(6), and one Se(5) atom. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one B(1), one B(2), one B(3), one B(4), one B(5), and one Se(6) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one Cs(2), one Se(1), one Se(2), and one Se(7) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one Cs(1), one Cs(2), one Se(3), one Se(4), and one Se(8) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one Cs(1), one Se(5), one Se(6), and one Se(9) atom. There are nine inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Cs(2), one Cs(3), one Cs(4), one B(1), and one B(7) atom. In the second Se site, Se(2) is bonded in a distorted water-like geometry to one Cs(4), two equivalent Cs(1), one B(2), and one B(7) atom. In the third Se site, Se(3) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(2), one B(3), and one B(8) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Cs(2), one Cs(3), one Cs(4), one B(4), and one B(8) atom. In the fifth Se site, Se(5) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(4), one B(5), and one B(9) atom. In the sixth Se site, Se(6) is bonded in a distorted water-like geometry to one Cs(1), one Cs(3), one B(6), and one B(9) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(4), two equivalent Cs(1), two equivalent Cs(3), and one B(7) atom. In the eighth Se site, Se(8) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), one Cs(4), two equivalent Cs(2), and one B(8) atom. In the ninth Se site, Se(9) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(4), two equivalent Cs(3), and one B(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4(BSe)9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.031
_cell_length_b   11.153
_cell_length_c   11.493
_cell_angle_alpha   92.833
_cell_angle_beta   102.964
_cell_angle_gamma   110.394
_symmetry_Int_Tables_number   1
_cell_volume   1278.907
_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  0.646  0.006  0.373  1.0
  Cs  Cs1  1  0.354  0.994  0.627  1.0
  Cs  Cs2  1  0.612  0.368  0.131  1.0
  Cs  Cs3  1  0.388  0.632  0.869  1.0
  Cs  Cs4  1  0.753  0.628  0.473  1.0
  Cs  Cs5  1  0.247  0.372  0.527  1.0
  Cs  Cs6  1  0.826  0.382  0.748  1.0
  Cs  Cs7  1  0.174  0.618  0.252  1.0
  B  B8  1  0.123  0.134  0.082  1.0
  B  B9  1  0.877  0.866  0.918  1.0
  B  B10  1  0.114  0.979  0.116  1.0
  B  B11  1  0.886  0.021  0.884  1.0
  B  B12  1  0.155  0.032  0.981  1.0
  B  B13  1  0.845  0.968  0.019  1.0
  B  B14  1  0.059  0.125  0.924  1.0
  B  B15  1  0.941  0.875  0.076  1.0
  B  B16  1  0.957  0.130  0.024  1.0
  B  B17  1  0.043  0.870  0.976  1.0
  B  B18  1  0.991  0.038  0.140  1.0
  B  B19  1  0.009  0.962  0.860  1.0
  B  B20  1  0.350  0.177  0.299  1.0
  B  B21  1  0.650  0.823  0.701  1.0
  B  B22  1  0.322  0.230  0.859  1.0
  B  B23  1  0.678  0.770  0.141  1.0
  B  B24  1  0.928  0.250  0.252  1.0
  B  B25  1  0.072  0.750  0.748  1.0
  Se  Se26  1  0.275  0.282  0.193  1.0
  Se  Se27  1  0.725  0.718  0.807  1.0
  Se  Se28  1  0.262  0.985  0.259  1.0
  Se  Se29  1  0.738  0.015  0.741  1.0
  Se  Se30  1  0.335  0.085  0.946  1.0
  Se  Se31  1  0.665  0.915  0.054  1.0
  Se  Se32  1  0.154  0.266  0.836  1.0
  Se  Se33  1  0.846  0.734  0.164  1.0
  Se  Se34  1  0.912  0.280  0.080  1.0
  Se  Se35  1  0.088  0.720  0.920  1.0
  Se  Se36  1  0.975  0.101  0.301  1.0
  Se  Se37  1  0.025  0.899  0.699  1.0
  Se  Se38  1  0.503  0.256  0.434  1.0
  Se  Se39  1  0.497  0.744  0.566  1.0
  Se  Se40  1  0.467  0.335  0.799  1.0
  Se  Se41  1  0.533  0.665  0.201  1.0
  Se  Se42  1  0.904  0.363  0.367  1.0
  Se  Se43  1  0.096  0.637  0.633  1.0
[/CIF]
.