The material structure described by K5(PbAs)3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Pb(1), two equivalent Pb(2), one As(1), and three equivalent As(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Pb(2), two equivalent Pb(1), two equivalent As(1), and two equivalent As(2) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to two equivalent Pb(2), four equivalent Pb(1), one As(1), and two equivalent As(2) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to four equivalent Pb(1), two equivalent As(1), and two equivalent As(2) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 11-coordinate geometry to one K(1), one K(2), two equivalent K(3), two equivalent K(4), one Pb(2), two equivalent Pb(1), one As(1), and one As(2) atom. In the second Pb site, Pb(2) is bonded in a 11-coordinate geometry to one K(2), two equivalent K(3), four equivalent K(1), two equivalent Pb(1), and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one K(3), two equivalent K(1), two equivalent K(2), two equivalent K(4), and two equivalent Pb(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(2), one K(3), one K(4), three equivalent K(1), one Pb(1), and one Pb(2) atom. is represented by the CIF file [CIF]
data_K5(AsPb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   12.255
_cell_length_c   19.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1585.301
_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  0.771  0.545  0.321  1.0
  K  K1  1  0.260  0.750  0.878  1.0
  K  K2  1  0.453  0.750  0.601  1.0
  K  K3  1  0.760  0.250  0.622  1.0
  K  K4  1  0.240  0.750  0.378  1.0
  K  K5  1  0.547  0.250  0.399  1.0
  K  K6  1  0.271  0.455  0.179  1.0
  K  K7  1  0.047  0.750  0.101  1.0
  K  K8  1  0.771  0.955  0.321  1.0
  K  K9  1  0.729  0.955  0.821  1.0
  K  K10  1  0.271  0.045  0.179  1.0
  K  K11  1  0.729  0.545  0.821  1.0
  K  K12  1  0.000  0.000  0.000  1.0
  K  K13  1  0.229  0.455  0.679  1.0
  K  K14  1  0.229  0.045  0.679  1.0
  K  K15  1  0.500  0.000  0.500  1.0
  K  K16  1  0.953  0.250  0.899  1.0
  K  K17  1  0.740  0.250  0.122  1.0
  K  K18  1  0.500  0.500  0.500  1.0
  K  K19  1  0.000  0.500  0.000  1.0
  As  As20  1  0.741  0.750  0.456  1.0
  As  As21  1  0.759  0.750  0.956  1.0
  As  As22  1  0.235  0.446  0.848  1.0
  As  As23  1  0.765  0.946  0.152  1.0
  As  As24  1  0.265  0.054  0.348  1.0
  As  As25  1  0.735  0.554  0.652  1.0
  As  As26  1  0.735  0.946  0.652  1.0
  As  As27  1  0.235  0.054  0.848  1.0
  As  As28  1  0.259  0.250  0.544  1.0
  As  As29  1  0.265  0.446  0.348  1.0
  As  As30  1  0.765  0.554  0.152  1.0
  As  As31  1  0.241  0.250  0.044  1.0
  Pb  Pb32  1  0.979  0.882  0.544  1.0
  Pb  Pb33  1  0.021  0.118  0.456  1.0
  Pb  Pb34  1  0.939  0.750  0.693  1.0
  Pb  Pb35  1  0.561  0.750  0.193  1.0
  Pb  Pb36  1  0.979  0.618  0.544  1.0
  Pb  Pb37  1  0.061  0.250  0.307  1.0
  Pb  Pb38  1  0.021  0.382  0.456  1.0
  Pb  Pb39  1  0.521  0.882  0.044  1.0
  Pb  Pb40  1  0.479  0.382  0.956  1.0
  Pb  Pb41  1  0.479  0.118  0.956  1.0
  Pb  Pb42  1  0.521  0.618  0.044  1.0
  Pb  Pb43  1  0.439  0.250  0.807  1.0
[/CIF]
.
The material structure described by K5(PbAs)3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Pb(1), two equivalent Pb(2), one As(1), and three equivalent As(2) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Pb(2), two equivalent Pb(1), two equivalent As(1), and two equivalent As(2) atoms. In the third K site, K(3) is bonded in a 7-coordinate geometry to two equivalent Pb(2), four equivalent Pb(1), one As(1), and two equivalent As(2) atoms. In the fourth K site, K(4) is bonded in a 8-coordinate geometry to four equivalent Pb(1), two equivalent As(1), and two equivalent As(2) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 11-coordinate geometry to one K(1), one K(2), two equivalent K(3), two equivalent K(4), one Pb(2), two equivalent Pb(1), one As(1), and one As(2) atom. In the second Pb site, Pb(2) is bonded in a 11-coordinate geometry to one K(2), two equivalent K(3), four equivalent K(1), two equivalent Pb(1), and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one K(3), two equivalent K(1), two equivalent K(2), two equivalent K(4), and two equivalent Pb(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one K(2), one K(3), one K(4), three equivalent K(1), one Pb(1), and one Pb(2) atom. is represented by the CIF file [CIF]
data_K5(AsPb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   12.255
_cell_length_c   19.577
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1585.301
_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  0.771  0.545  0.321  1.0
  K  K1  1  0.260  0.750  0.878  1.0
  K  K2  1  0.453  0.750  0.601  1.0
  K  K3  1  0.760  0.250  0.622  1.0
  K  K4  1  0.240  0.750  0.378  1.0
  K  K5  1  0.547  0.250  0.399  1.0
  K  K6  1  0.271  0.455  0.179  1.0
  K  K7  1  0.047  0.750  0.101  1.0
  K  K8  1  0.771  0.955  0.321  1.0
  K  K9  1  0.729  0.955  0.821  1.0
  K  K10  1  0.271  0.045  0.179  1.0
  K  K11  1  0.729  0.545  0.821  1.0
  K  K12  1  0.000  0.000  0.000  1.0
  K  K13  1  0.229  0.455  0.679  1.0
  K  K14  1  0.229  0.045  0.679  1.0
  K  K15  1  0.500  0.000  0.500  1.0
  K  K16  1  0.953  0.250  0.899  1.0
  K  K17  1  0.740  0.250  0.122  1.0
  K  K18  1  0.500  0.500  0.500  1.0
  K  K19  1  0.000  0.500  0.000  1.0
  As  As20  1  0.741  0.750  0.456  1.0
  As  As21  1  0.759  0.750  0.956  1.0
  As  As22  1  0.235  0.446  0.848  1.0
  As  As23  1  0.765  0.946  0.152  1.0
  As  As24  1  0.265  0.054  0.348  1.0
  As  As25  1  0.735  0.554  0.652  1.0
  As  As26  1  0.735  0.946  0.652  1.0
  As  As27  1  0.235  0.054  0.848  1.0
  As  As28  1  0.259  0.250  0.544  1.0
  As  As29  1  0.265  0.446  0.348  1.0
  As  As30  1  0.765  0.554  0.152  1.0
  As  As31  1  0.241  0.250  0.044  1.0
  Pb  Pb32  1  0.979  0.882  0.544  1.0
  Pb  Pb33  1  0.021  0.118  0.456  1.0
  Pb  Pb34  1  0.939  0.750  0.693  1.0
  Pb  Pb35  1  0.561  0.750  0.193  1.0
  Pb  Pb36  1  0.979  0.618  0.544  1.0
  Pb  Pb37  1  0.061  0.250  0.307  1.0
  Pb  Pb38  1  0.021  0.382  0.456  1.0
  Pb  Pb39  1  0.521  0.882  0.044  1.0
  Pb  Pb40  1  0.479  0.382  0.956  1.0
  Pb  Pb41  1  0.479  0.118  0.956  1.0
  Pb  Pb42  1  0.521  0.618  0.044  1.0
  Pb  Pb43  1  0.439  0.250  0.807  1.0
[/CIF]
.