The material described by Cs3B3Se10 crystallizes in the triclinic P-1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Se(10), one Se(3), one Se(7), two equivalent Se(5), two equivalent Se(8), and three equivalent Se(9) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Se(1), one Se(10), one Se(3), one Se(5), one Se(6), one Se(7), two equivalent Se(2), and two equivalent Se(4) atoms. In the third Cs site, Cs(3) is bonded in a 11-coordinate geometry to one Se(10), one Se(2), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), two equivalent Se(1), and two equivalent Se(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form corner-sharing BSe4 tetrahedra. In the second B site, B(2) is bonded to one Se(4), one Se(5), one Se(6), and one Se(7) atom to form corner-sharing BSe4 tetrahedra. In the third B site, B(3) is bonded to one Se(10), one Se(7), one Se(8), and one Se(9) atom to form corner-sharing BSe4 tetrahedra. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(3), and one B(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Cs(3), two equivalent Cs(2), and one B(1) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one B(1) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Cs(3), two equivalent Cs(2), one B(1), and one B(2) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(3), two equivalent Cs(1), and one B(2) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(3), and one B(2) atom. In the seventh Se site, Se(7) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one Cs(3), one B(2), and one B(3) atom. In the eighth Se site, Se(8) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one B(3) atom. In the ninth Se site, Se(9) is bonded in a distorted single-bond geometry to one Cs(3), three equivalent Cs(1), and one B(3) atom. In the tenth Se site, Se(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one B(3) atom. is represented by the CIF file [CIF]
data_Cs3B3Se10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.880
_cell_length_b   8.773
_cell_length_c   15.596
_cell_angle_alpha   105.798
_cell_angle_beta   88.920
_cell_angle_gamma   102.300
_symmetry_Int_Tables_number   1
_cell_volume   1012.681
_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  0.664  0.829  0.516  1.0
  Cs  Cs1  1  0.336  0.171  0.484  1.0
  Cs  Cs2  1  0.256  0.522  0.858  1.0
  Cs  Cs3  1  0.744  0.478  0.142  1.0
  Cs  Cs4  1  0.041  0.937  0.784  1.0
  Cs  Cs5  1  0.959  0.063  0.216  1.0
  B  B6  1  0.612  0.102  0.907  1.0
  B  B7  1  0.388  0.898  0.093  1.0
  B  B8  1  0.729  0.305  0.763  1.0
  B  B9  1  0.271  0.695  0.237  1.0
  B  B10  1  0.903  0.399  0.593  1.0
  B  B11  1  0.097  0.601  0.407  1.0
  Se  Se12  1  0.764  0.016  0.980  1.0
  Se  Se13  1  0.236  0.984  0.020  1.0
  Se  Se14  1  0.420  0.204  0.974  1.0
  Se  Se15  1  0.580  0.796  0.026  1.0
  Se  Se16  1  0.538  0.942  0.783  1.0
  Se  Se17  1  0.462  0.058  0.217  1.0
  Se  Se18  1  0.794  0.302  0.891  1.0
  Se  Se19  1  0.206  0.698  0.109  1.0
  Se  Se20  1  0.491  0.149  0.719  1.0
  Se  Se21  1  0.509  0.851  0.281  1.0
  Se  Se22  1  0.711  0.540  0.779  1.0
  Se  Se23  1  0.289  0.460  0.221  1.0
  Se  Se24  1  0.923  0.248  0.672  1.0
  Se  Se25  1  0.077  0.752  0.328  1.0
  Se  Se26  1  0.696  0.510  0.622  1.0
  Se  Se27  1  0.304  0.490  0.378  1.0
  Se  Se28  1  0.857  0.252  0.464  1.0
  Se  Se29  1  0.143  0.748  0.536  1.0
  Se  Se30  1  0.144  0.552  0.621  1.0
  Se  Se31  1  0.856  0.448  0.379  1.0
[/CIF]
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The material described by Cs3B3Se10 crystallizes in the triclinic P-1 space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Se(10), one Se(3), one Se(7), two equivalent Se(5), two equivalent Se(8), and three equivalent Se(9) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Se(1), one Se(10), one Se(3), one Se(5), one Se(6), one Se(7), two equivalent Se(2), and two equivalent Se(4) atoms. In the third Cs site, Cs(3) is bonded in a 11-coordinate geometry to one Se(10), one Se(2), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), two equivalent Se(1), and two equivalent Se(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(4) atom to form corner-sharing BSe4 tetrahedra. In the second B site, B(2) is bonded to one Se(4), one Se(5), one Se(6), and one Se(7) atom to form corner-sharing BSe4 tetrahedra. In the third B site, B(3) is bonded to one Se(10), one Se(7), one Se(8), and one Se(9) atom to form corner-sharing BSe4 tetrahedra. There are ten inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(3), and one B(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Cs(3), two equivalent Cs(2), and one B(1) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one B(1) atom. In the fourth Se site, Se(4) is bonded in a distorted water-like geometry to one Cs(3), two equivalent Cs(2), one B(1), and one B(2) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(3), two equivalent Cs(1), and one B(2) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(3), and one B(2) atom. In the seventh Se site, Se(7) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one Cs(3), one B(2), and one B(3) atom. In the eighth Se site, Se(8) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one B(3) atom. In the ninth Se site, Se(9) is bonded in a distorted single-bond geometry to one Cs(3), three equivalent Cs(1), and one B(3) atom. In the tenth Se site, Se(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one B(3) atom. is represented by the CIF file [CIF]
data_Cs3B3Se10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.880
_cell_length_b   8.773
_cell_length_c   15.596
_cell_angle_alpha   105.798
_cell_angle_beta   88.920
_cell_angle_gamma   102.300
_symmetry_Int_Tables_number   1
_cell_volume   1012.681
_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  0.664  0.829  0.516  1.0
  Cs  Cs1  1  0.336  0.171  0.484  1.0
  Cs  Cs2  1  0.256  0.522  0.858  1.0
  Cs  Cs3  1  0.744  0.478  0.142  1.0
  Cs  Cs4  1  0.041  0.937  0.784  1.0
  Cs  Cs5  1  0.959  0.063  0.216  1.0
  B  B6  1  0.612  0.102  0.907  1.0
  B  B7  1  0.388  0.898  0.093  1.0
  B  B8  1  0.729  0.305  0.763  1.0
  B  B9  1  0.271  0.695  0.237  1.0
  B  B10  1  0.903  0.399  0.593  1.0
  B  B11  1  0.097  0.601  0.407  1.0
  Se  Se12  1  0.764  0.016  0.980  1.0
  Se  Se13  1  0.236  0.984  0.020  1.0
  Se  Se14  1  0.420  0.204  0.974  1.0
  Se  Se15  1  0.580  0.796  0.026  1.0
  Se  Se16  1  0.538  0.942  0.783  1.0
  Se  Se17  1  0.462  0.058  0.217  1.0
  Se  Se18  1  0.794  0.302  0.891  1.0
  Se  Se19  1  0.206  0.698  0.109  1.0
  Se  Se20  1  0.491  0.149  0.719  1.0
  Se  Se21  1  0.509  0.851  0.281  1.0
  Se  Se22  1  0.711  0.540  0.779  1.0
  Se  Se23  1  0.289  0.460  0.221  1.0
  Se  Se24  1  0.923  0.248  0.672  1.0
  Se  Se25  1  0.077  0.752  0.328  1.0
  Se  Se26  1  0.696  0.510  0.622  1.0
  Se  Se27  1  0.304  0.490  0.378  1.0
  Se  Se28  1  0.857  0.252  0.464  1.0
  Se  Se29  1  0.143  0.748  0.536  1.0
  Se  Se30  1  0.144  0.552  0.621  1.0
  Se  Se31  1  0.856  0.448  0.379  1.0
[/CIF]
.