The material structure described by KPSe3 crystallizes in the trigonal P3_121 space group. K(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent K(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one K(1), one P(1), and one Se(2) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.309
_cell_length_b   7.309
_cell_length_c   18.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   877.616
_cell_formula_units_Z   6
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
  K  K0  1  0.284  0.735  0.412  1.0
  K  K1  1  0.735  0.284  0.588  1.0
  K  K2  1  0.716  0.452  0.921  1.0
  K  K3  1  0.452  0.716  0.079  1.0
  K  K4  1  0.265  0.548  0.746  1.0
  K  K5  1  0.548  0.265  0.254  1.0
  P  P6  1  0.936  0.070  0.388  1.0
  P  P7  1  0.070  0.936  0.612  1.0
  P  P8  1  0.866  0.930  0.279  1.0
  P  P9  1  0.930  0.866  0.721  1.0
  P  P10  1  0.134  0.064  0.054  1.0
  P  P11  1  0.064  0.134  0.946  1.0
  Se  Se12  1  0.001  0.729  0.060  1.0
  Se  Se13  1  0.925  0.180  0.110  1.0
  Se  Se14  1  0.820  0.745  0.443  1.0
  Se  Se15  1  0.255  0.075  0.777  1.0
  Se  Se16  1  0.999  0.728  0.273  1.0
  Se  Se17  1  0.539  0.796  0.253  1.0
  Se  Se18  1  0.180  0.925  0.890  1.0
  Se  Se19  1  0.272  0.271  0.607  1.0
  Se  Se20  1  0.745  0.820  0.557  1.0
  Se  Se21  1  0.271  0.272  0.393  1.0
  Se  Se22  1  0.461  0.257  0.080  1.0
  Se  Se23  1  0.257  0.461  0.920  1.0
  Se  Se24  1  0.204  0.743  0.586  1.0
  Se  Se25  1  0.796  0.539  0.747  1.0
  Se  Se26  1  0.729  0.001  0.940  1.0
  Se  Se27  1  0.075  0.255  0.223  1.0
  Se  Se28  1  0.743  0.204  0.414  1.0
  Se  Se29  1  0.728  0.999  0.727  1.0
[/CIF]
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The material structure described by KPSe3 crystallizes in the trigonal P3_121 space group. K(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent K(1) and one P(1) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one K(1), one P(1), and one Se(2) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to three equivalent K(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KPSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.309
_cell_length_b   7.309
_cell_length_c   18.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   877.616
_cell_formula_units_Z   6
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
  K  K0  1  0.284  0.735  0.412  1.0
  K  K1  1  0.735  0.284  0.588  1.0
  K  K2  1  0.716  0.452  0.921  1.0
  K  K3  1  0.452  0.716  0.079  1.0
  K  K4  1  0.265  0.548  0.746  1.0
  K  K5  1  0.548  0.265  0.254  1.0
  P  P6  1  0.936  0.070  0.388  1.0
  P  P7  1  0.070  0.936  0.612  1.0
  P  P8  1  0.866  0.930  0.279  1.0
  P  P9  1  0.930  0.866  0.721  1.0
  P  P10  1  0.134  0.064  0.054  1.0
  P  P11  1  0.064  0.134  0.946  1.0
  Se  Se12  1  0.001  0.729  0.060  1.0
  Se  Se13  1  0.925  0.180  0.110  1.0
  Se  Se14  1  0.820  0.745  0.443  1.0
  Se  Se15  1  0.255  0.075  0.777  1.0
  Se  Se16  1  0.999  0.728  0.273  1.0
  Se  Se17  1  0.539  0.796  0.253  1.0
  Se  Se18  1  0.180  0.925  0.890  1.0
  Se  Se19  1  0.272  0.271  0.607  1.0
  Se  Se20  1  0.745  0.820  0.557  1.0
  Se  Se21  1  0.271  0.272  0.393  1.0
  Se  Se22  1  0.461  0.257  0.080  1.0
  Se  Se23  1  0.257  0.461  0.920  1.0
  Se  Se24  1  0.204  0.743  0.586  1.0
  Se  Se25  1  0.796  0.539  0.747  1.0
  Se  Se26  1  0.729  0.001  0.940  1.0
  Se  Se27  1  0.075  0.255  0.223  1.0
  Se  Se28  1  0.743  0.204  0.414  1.0
  Se  Se29  1  0.728  0.999  0.727  1.0
[/CIF]
.