The compound described by KLa(PSe3)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to one Se(4), one Se(5), two equivalent Se(1), two equivalent Se(3), and two equivalent Se(6) atoms. La(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(3), one Se(6), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(2), and one Se(5) atom. In the second P site, P(2) is bonded to one P(1), one Se(3), one Se(4), and one Se(6) atom to form distorted PPSe3 tetrahedra that share  a cornercorner with one Se(1)K2LaP tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1), one La(1), and one P(1) atom to form distorted SeK2LaP tetrahedra that share  a cornercorner with one P(2)PSe3 tetrahedra and corners with two equivalent Se(1)K2LaP tetrahedra. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to two equivalent La(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted see-saw-like geometry to two equivalent K(1), one La(1), and one P(2) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent La(1), and one P(2) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one K(1), two equivalent La(1), and one P(1) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one La(1), and one P(2) atom. is represented by the CIF card [CIF]
data_KLa(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.946
_cell_length_b   12.014
_cell_length_c   12.641
_cell_angle_alpha   70.606
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1138.294
_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
  K  K0  1  0.588  0.874  0.872  1.0
  K  K1  1  0.088  0.626  0.128  1.0
  K  K2  1  0.412  0.126  0.128  1.0
  K  K3  1  0.912  0.374  0.872  1.0
  La  La4  1  0.603  0.404  0.351  1.0
  La  La5  1  0.397  0.596  0.649  1.0
  La  La6  1  0.897  0.904  0.351  1.0
  La  La7  1  0.103  0.096  0.649  1.0
  P  P8  1  0.403  0.747  0.325  1.0
  P  P9  1  0.884  0.232  0.211  1.0
  P  P10  1  0.597  0.253  0.675  1.0
  P  P11  1  0.097  0.247  0.325  1.0
  P  P12  1  0.116  0.768  0.789  1.0
  P  P13  1  0.384  0.268  0.789  1.0
  P  P14  1  0.903  0.753  0.675  1.0
  P  P15  1  0.616  0.732  0.211  1.0
  Se  Se16  1  0.712  0.639  0.784  1.0
  Se  Se17  1  0.973  0.318  0.448  1.0
  Se  Se18  1  0.288  0.086  0.870  1.0
  Se  Se19  1  0.811  0.634  0.329  1.0
  Se  Se20  1  0.212  0.861  0.216  1.0
  Se  Se21  1  0.788  0.414  0.130  1.0
  Se  Se22  1  0.690  0.435  0.588  1.0
  Se  Se23  1  0.481  0.372  0.888  1.0
  Se  Se24  1  0.190  0.065  0.412  1.0
  Se  Se25  1  0.810  0.935  0.588  1.0
  Se  Se26  1  0.527  0.818  0.448  1.0
  Se  Se27  1  0.310  0.565  0.412  1.0
  Se  Se28  1  0.027  0.682  0.552  1.0
  Se  Se29  1  0.473  0.182  0.552  1.0
  Se  Se30  1  0.519  0.628  0.112  1.0
  Se  Se31  1  0.689  0.134  0.329  1.0
  Se  Se32  1  0.212  0.586  0.870  1.0
  Se  Se33  1  0.288  0.361  0.216  1.0
  Se  Se34  1  0.311  0.866  0.671  1.0
  Se  Se35  1  0.712  0.914  0.130  1.0
  Se  Se36  1  0.019  0.872  0.888  1.0
  Se  Se37  1  0.189  0.366  0.671  1.0
  Se  Se38  1  0.788  0.139  0.784  1.0
  Se  Se39  1  0.981  0.128  0.112  1.0
[/CIF]
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The compound described by KLa(PSe3)2 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to one Se(4), one Se(5), two equivalent Se(1), two equivalent Se(3), and two equivalent Se(6) atoms. La(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(3), one Se(6), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one P(2), one Se(1), one Se(2), and one Se(5) atom. In the second P site, P(2) is bonded to one P(1), one Se(3), one Se(4), and one Se(6) atom to form distorted PPSe3 tetrahedra that share  a cornercorner with one Se(1)K2LaP tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent K(1), one La(1), and one P(1) atom to form distorted SeK2LaP tetrahedra that share  a cornercorner with one P(2)PSe3 tetrahedra and corners with two equivalent Se(1)K2LaP tetrahedra. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to two equivalent La(1) and one P(1) atom. In the third Se site, Se(3) is bonded in a distorted see-saw-like geometry to two equivalent K(1), one La(1), and one P(2) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), two equivalent La(1), and one P(2) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one K(1), two equivalent La(1), and one P(1) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to two equivalent K(1), one La(1), and one P(2) atom. is represented by the CIF card [CIF]
data_KLa(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.946
_cell_length_b   12.014
_cell_length_c   12.641
_cell_angle_alpha   70.606
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1138.294
_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
  K  K0  1  0.588  0.874  0.872  1.0
  K  K1  1  0.088  0.626  0.128  1.0
  K  K2  1  0.412  0.126  0.128  1.0
  K  K3  1  0.912  0.374  0.872  1.0
  La  La4  1  0.603  0.404  0.351  1.0
  La  La5  1  0.397  0.596  0.649  1.0
  La  La6  1  0.897  0.904  0.351  1.0
  La  La7  1  0.103  0.096  0.649  1.0
  P  P8  1  0.403  0.747  0.325  1.0
  P  P9  1  0.884  0.232  0.211  1.0
  P  P10  1  0.597  0.253  0.675  1.0
  P  P11  1  0.097  0.247  0.325  1.0
  P  P12  1  0.116  0.768  0.789  1.0
  P  P13  1  0.384  0.268  0.789  1.0
  P  P14  1  0.903  0.753  0.675  1.0
  P  P15  1  0.616  0.732  0.211  1.0
  Se  Se16  1  0.712  0.639  0.784  1.0
  Se  Se17  1  0.973  0.318  0.448  1.0
  Se  Se18  1  0.288  0.086  0.870  1.0
  Se  Se19  1  0.811  0.634  0.329  1.0
  Se  Se20  1  0.212  0.861  0.216  1.0
  Se  Se21  1  0.788  0.414  0.130  1.0
  Se  Se22  1  0.690  0.435  0.588  1.0
  Se  Se23  1  0.481  0.372  0.888  1.0
  Se  Se24  1  0.190  0.065  0.412  1.0
  Se  Se25  1  0.810  0.935  0.588  1.0
  Se  Se26  1  0.527  0.818  0.448  1.0
  Se  Se27  1  0.310  0.565  0.412  1.0
  Se  Se28  1  0.027  0.682  0.552  1.0
  Se  Se29  1  0.473  0.182  0.552  1.0
  Se  Se30  1  0.519  0.628  0.112  1.0
  Se  Se31  1  0.689  0.134  0.329  1.0
  Se  Se32  1  0.212  0.586  0.870  1.0
  Se  Se33  1  0.288  0.361  0.216  1.0
  Se  Se34  1  0.311  0.866  0.671  1.0
  Se  Se35  1  0.712  0.914  0.130  1.0
  Se  Se36  1  0.019  0.872  0.888  1.0
  Se  Se37  1  0.189  0.366  0.671  1.0
  Se  Se38  1  0.788  0.139  0.784  1.0
  Se  Se39  1  0.981  0.128  0.112  1.0
[/CIF]
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