The material described by CsPSe6 crystallizes in the monoclinic Pc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 14-coordinate geometry to one Se(1), one Se(2), one Se(5), one Se(6), two equivalent Se(10), two equivalent Se(9), three equivalent Se(11), and three equivalent Se(12) atoms. In the second Cs site, Cs(2) is bonded in a 16-coordinate geometry to two equivalent P(2), one Se(1), one Se(2), one Se(5), one Se(6), two equivalent Se(3), two equivalent Se(4), three equivalent Se(7), and three equivalent Se(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one Se(11), one Se(12), one Se(5), and one Se(6) atom. In the second P site, P(2) is bonded to two equivalent Cs(2), one Se(1), one Se(2), one Se(7), and one Se(8) atom to form PCs2Se4 tetrahedra that share  a cornercorner with one Se(10)Cs2Se2 tetrahedra,  a cornercorner with one Se(9)Cs2Se2 tetrahedra, and corners with two equivalent P(2)Cs2Se4 tetrahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(2), and one Se(9) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(2), and one Se(10) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Se(10), and one Se(6) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Se(5), and one Se(9) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(1), and one Se(4) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(1), and one Se(3) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(2) atom. In the eighth Se site, Se(8) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(2) atom. In the ninth Se site, Se(9) is bonded to two equivalent Cs(1), one Se(1), and one Se(4) atom to form distorted SeCs2Se2 tetrahedra that share  a cornercorner with one P(2)Cs2Se4 tetrahedra, corners with two equivalent Se(10)Cs2Se2 tetrahedra, corners with two equivalent Se(9)Cs2Se2 tetrahedra, and  an edgeedge with one Se(10)Cs2Se2 tetrahedra. In the tenth Se site, Se(10) is bonded to two equivalent Cs(1), one Se(2), and one Se(3) atom to form distorted SeCs2Se2 tetrahedra that share  a cornercorner with one P(2)Cs2Se4 tetrahedra, corners with two equivalent Se(10)Cs2Se2 tetrahedra, corners with two equivalent Se(9)Cs2Se2 tetrahedra, and  an edgeedge with one Se(9)Cs2Se2 tetrahedra. In the eleventh Se site, Se(11) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(1) atom. In the twelfth Se site, Se(12) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CsPSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.950
_cell_length_b   7.035
_cell_length_c   13.243
_cell_angle_alpha   59.562
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1040.204
_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
  Cs  Cs0  1  0.978  0.001  0.749  1.0
  Cs  Cs1  1  0.022  0.001  0.249  1.0
  Cs  Cs2  1  0.502  0.509  0.000  1.0
  Cs  Cs3  1  0.498  0.509  0.500  1.0
  P  P4  1  0.152  0.501  0.750  1.0
  P  P5  1  0.848  0.501  0.250  1.0
  P  P6  1  0.659  0.502  0.750  1.0
  P  P7  1  0.341  0.502  0.250  1.0
  Se  Se8  1  0.764  0.506  0.888  1.0
  Se  Se9  1  0.238  0.495  0.111  1.0
  Se  Se10  1  0.762  0.495  0.611  1.0
  Se  Se11  1  0.236  0.506  0.388  1.0
  Se  Se12  1  0.678  0.067  0.424  1.0
  Se  Se13  1  0.323  0.936  0.577  1.0
  Se  Se14  1  0.677  0.936  0.077  1.0
  Se  Se15  1  0.322  0.067  0.924  1.0
  Se  Se16  1  0.253  0.743  0.769  1.0
  Se  Se17  1  0.746  0.259  0.231  1.0
  Se  Se18  1  0.254  0.259  0.731  1.0
  Se  Se19  1  0.747  0.743  0.269  1.0
  Se  Se20  1  0.575  0.805  0.680  1.0
  Se  Se21  1  0.427  0.201  0.321  1.0
  Se  Se22  1  0.573  0.201  0.821  1.0
  Se  Se23  1  0.425  0.805  0.180  1.0
  Se  Se24  1  0.828  0.142  0.974  1.0
  Se  Se25  1  0.172  0.859  0.026  1.0
  Se  Se26  1  0.828  0.859  0.526  1.0
  Se  Se27  1  0.172  0.142  0.474  1.0
  Se  Se28  1  0.065  0.353  0.910  1.0
  Se  Se29  1  0.934  0.648  0.089  1.0
  Se  Se30  1  0.066  0.648  0.589  1.0
  Se  Se31  1  0.935  0.353  0.410  1.0
[/CIF]
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The material described by CsPSe6 crystallizes in the monoclinic Pc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 14-coordinate geometry to one Se(1), one Se(2), one Se(5), one Se(6), two equivalent Se(10), two equivalent Se(9), three equivalent Se(11), and three equivalent Se(12) atoms. In the second Cs site, Cs(2) is bonded in a 16-coordinate geometry to two equivalent P(2), one Se(1), one Se(2), one Se(5), one Se(6), two equivalent Se(3), two equivalent Se(4), three equivalent Se(7), and three equivalent Se(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one Se(11), one Se(12), one Se(5), and one Se(6) atom. In the second P site, P(2) is bonded to two equivalent Cs(2), one Se(1), one Se(2), one Se(7), and one Se(8) atom to form PCs2Se4 tetrahedra that share  a cornercorner with one Se(10)Cs2Se2 tetrahedra,  a cornercorner with one Se(9)Cs2Se2 tetrahedra, and corners with two equivalent P(2)Cs2Se4 tetrahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(2), and one Se(9) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(2), and one Se(10) atom. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Se(10), and one Se(6) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Se(5), and one Se(9) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(1), and one Se(4) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one P(1), and one Se(3) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(2) atom. In the eighth Se site, Se(8) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(2) atom. In the ninth Se site, Se(9) is bonded to two equivalent Cs(1), one Se(1), and one Se(4) atom to form distorted SeCs2Se2 tetrahedra that share  a cornercorner with one P(2)Cs2Se4 tetrahedra, corners with two equivalent Se(10)Cs2Se2 tetrahedra, corners with two equivalent Se(9)Cs2Se2 tetrahedra, and  an edgeedge with one Se(10)Cs2Se2 tetrahedra. In the tenth Se site, Se(10) is bonded to two equivalent Cs(1), one Se(2), and one Se(3) atom to form distorted SeCs2Se2 tetrahedra that share  a cornercorner with one P(2)Cs2Se4 tetrahedra, corners with two equivalent Se(10)Cs2Se2 tetrahedra, corners with two equivalent Se(9)Cs2Se2 tetrahedra, and  an edgeedge with one Se(9)Cs2Se2 tetrahedra. In the eleventh Se site, Se(11) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(1) atom. In the twelfth Se site, Se(12) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CsPSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.950
_cell_length_b   7.035
_cell_length_c   13.243
_cell_angle_alpha   59.562
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1040.204
_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
  Cs  Cs0  1  0.978  0.001  0.749  1.0
  Cs  Cs1  1  0.022  0.001  0.249  1.0
  Cs  Cs2  1  0.502  0.509  0.000  1.0
  Cs  Cs3  1  0.498  0.509  0.500  1.0
  P  P4  1  0.152  0.501  0.750  1.0
  P  P5  1  0.848  0.501  0.250  1.0
  P  P6  1  0.659  0.502  0.750  1.0
  P  P7  1  0.341  0.502  0.250  1.0
  Se  Se8  1  0.764  0.506  0.888  1.0
  Se  Se9  1  0.238  0.495  0.111  1.0
  Se  Se10  1  0.762  0.495  0.611  1.0
  Se  Se11  1  0.236  0.506  0.388  1.0
  Se  Se12  1  0.678  0.067  0.424  1.0
  Se  Se13  1  0.323  0.936  0.577  1.0
  Se  Se14  1  0.677  0.936  0.077  1.0
  Se  Se15  1  0.322  0.067  0.924  1.0
  Se  Se16  1  0.253  0.743  0.769  1.0
  Se  Se17  1  0.746  0.259  0.231  1.0
  Se  Se18  1  0.254  0.259  0.731  1.0
  Se  Se19  1  0.747  0.743  0.269  1.0
  Se  Se20  1  0.575  0.805  0.680  1.0
  Se  Se21  1  0.427  0.201  0.321  1.0
  Se  Se22  1  0.573  0.201  0.821  1.0
  Se  Se23  1  0.425  0.805  0.180  1.0
  Se  Se24  1  0.828  0.142  0.974  1.0
  Se  Se25  1  0.172  0.859  0.026  1.0
  Se  Se26  1  0.828  0.859  0.526  1.0
  Se  Se27  1  0.172  0.142  0.474  1.0
  Se  Se28  1  0.065  0.353  0.910  1.0
  Se  Se29  1  0.934  0.648  0.089  1.0
  Se  Se30  1  0.066  0.648  0.589  1.0
  Se  Se31  1  0.935  0.353  0.410  1.0
[/CIF]
.