The material structure described by PdCu31N8 crystallizes in the orthorhombic Pmmm space group. Pd(1) is bonded in a linear geometry to four equivalent Cu(1) and two equivalent N(1) atoms. There are fourteen inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Pd(1), one Cu(10), one Cu(11), one Cu(13), two equivalent Cu(3), two equivalent Cu(5), two equivalent Cu(6), and two equivalent Cu(8) atoms to form distorted CuCu11Pd cuboctahedra that share corners with four equivalent Cu(2)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Cu11Pd cuboctahedra,  a faceface with one Cu(2)Cu12 cuboctahedra, faces with five equivalent Cu(1)Cu11Pd cuboctahedra, faces with two equivalent N(1)Cu4Pd2 octahedra, faces with two equivalent N(3)Cu6 octahedra, faces with two equivalent N(5)Cu6 octahedra, and faces with two equivalent N(6)Cu6 octahedra. In the second Cu site, Cu(2) is bonded to one Cu(10), one Cu(12), one Cu(13), one Cu(14), two equivalent Cu(4), two equivalent Cu(5), two equivalent Cu(7), and two equivalent Cu(9) atoms to form CuCu12 cuboctahedra that share corners with four equivalent Cu(1)Cu11Pd cuboctahedra, corners with eight equivalent Cu(2)Cu12 cuboctahedra,  a faceface with one Cu(1)Cu11Pd cuboctahedra, faces with five equivalent Cu(2)Cu12 cuboctahedra, faces with two equivalent N(2)Cu6 octahedra, faces with two equivalent N(4)Cu6 octahedra, faces with two equivalent N(5)Cu6 octahedra, and faces with two equivalent N(6)Cu6 octahedra. In the third Cu site, Cu(3) is bonded in a linear geometry to four equivalent Cu(1), one N(3), and one N(6) atom. In the fourth Cu site, Cu(4) is bonded in a linear geometry to four equivalent Cu(2), one N(4), and one N(6) atom. In the fifth Cu site, Cu(5) is bonded in a linear geometry to two equivalent Cu(1), two equivalent Cu(2), one N(5), and one N(6) atom. In the sixth Cu site, Cu(6) is bonded in a linear geometry to four equivalent Cu(1), one N(1), and one N(5) atom. In the seventh Cu site, Cu(7) is bonded in a linear geometry to four equivalent Cu(2), one N(2), and one N(5) atom. In the eighth Cu site, Cu(8) is bonded in a linear geometry to four equivalent Cu(1), one N(1), and one N(3) atom. In the ninth Cu site, Cu(9) is bonded in a linear geometry to four equivalent Cu(2), one N(2), and one N(4) atom. In the tenth Cu site, Cu(10) is bonded in a linear geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent N(6) atoms. In the eleventh Cu site, Cu(11) is bonded in a linear geometry to four equivalent Cu(1) and two equivalent N(3) atoms. In the twelfth Cu site, Cu(12) is bonded in a linear geometry to four equivalent Cu(2) and two equivalent N(4) atoms. In the thirteenth Cu site, Cu(13) is bonded in a linear geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent N(5) atoms. In the fourteenth Cu site, Cu(14) is bonded in a linear geometry to four equivalent Cu(2) and two equivalent N(2) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Pd(1), two equivalent Cu(6), and two equivalent Cu(8) atoms to form NCu4Pd2 octahedra that share corners with two equivalent N(1)Cu4Pd2 octahedra, corners with two equivalent N(3)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, and faces with eight equivalent Cu(1)Cu11Pd cuboctahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Cu(14), two equivalent Cu(7), and two equivalent Cu(9) atoms to form NCu6 octahedra that share corners with two equivalent N(2)Cu6 octahedra, corners with two equivalent N(4)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, and faces with eight equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded to two equivalent Cu(11), two equivalent Cu(3), and two equivalent Cu(8) atoms to form NCu6 octahedra that share corners with two equivalent N(1)Cu4Pd2 octahedra, corners with two equivalent N(3)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, and faces with eight equivalent Cu(1)Cu11Pd cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth N site, N(4) is bonded to two equivalent Cu(12), two equivalent Cu(4), and two equivalent Cu(9) atoms to form NCu6 octahedra that share corners with two equivalent N(2)Cu6 octahedra, corners with two equivalent N(4)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, and faces with eight equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fifth N site, N(5) is bonded to one Cu(6), one Cu(7), two equivalent Cu(13), and two equivalent Cu(5) atoms to form NCu6 octahedra that share  a cornercorner with one N(1)Cu4Pd2 octahedra,  a cornercorner with one N(2)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, faces with four equivalent Cu(1)Cu11Pd cuboctahedra, and faces with four equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth N site, N(6) is bonded to one Cu(3), one Cu(4), two equivalent Cu(10), and two equivalent Cu(5) atoms to form NCu6 octahedra that share  a cornercorner with one N(3)Cu6 octahedra,  a cornercorner with one N(4)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, faces with four equivalent Cu(1)Cu11Pd cuboctahedra, and faces with four equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu31PdN8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   7.709
_cell_length_c   15.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   462.144
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.500  0.250  0.126  1.0
  Cu  Cu1  1  0.500  0.250  0.625  1.0
  Cu  Cu2  1  0.500  0.750  0.375  1.0
  Cu  Cu3  1  0.500  0.750  0.874  1.0
  Cu  Cu4  1  0.500  0.750  0.126  1.0
  Cu  Cu5  1  0.500  0.750  0.625  1.0
  Cu  Cu6  1  0.500  0.250  0.375  1.0
  Cu  Cu7  1  0.500  0.250  0.874  1.0
  Cu  Cu8  1  0.000  0.500  0.125  1.0
  Cu  Cu9  1  0.000  0.500  0.625  1.0
  Cu  Cu10  1  0.000  0.500  0.375  1.0
  Cu  Cu11  1  0.000  0.500  0.875  1.0
  Cu  Cu12  1  0.000  0.750  0.250  1.0
  Cu  Cu13  1  0.000  0.750  0.750  1.0
  Cu  Cu14  1  0.000  0.250  0.250  1.0
  Cu  Cu15  1  0.000  0.250  0.750  1.0
  Cu  Cu16  1  0.000  0.000  0.126  1.0
  Cu  Cu17  1  0.000  0.000  0.625  1.0
  Cu  Cu18  1  0.000  0.000  0.375  1.0
  Cu  Cu19  1  0.000  0.000  0.874  1.0
  Cu  Cu20  1  0.000  0.749  0.000  1.0
  Cu  Cu21  1  0.000  0.750  0.500  1.0
  Cu  Cu22  1  0.000  0.251  0.000  1.0
  Cu  Cu23  1  0.000  0.250  0.500  1.0
  Cu  Cu24  1  0.500  0.500  0.250  1.0
  Cu  Cu25  1  0.500  0.500  0.750  1.0
  Cu  Cu26  1  0.500  0.500  0.000  1.0
  Cu  Cu27  1  0.500  0.500  0.500  1.0
  Cu  Cu28  1  0.500  0.000  0.250  1.0
  Cu  Cu29  1  0.500  0.000  0.750  1.0
  Cu  Cu30  1  0.500  0.000  0.500  1.0
  Pd  Pd31  1  0.500  0.000  0.000  1.0
  N  N32  1  0.000  0.000  0.000  1.0
  N  N33  1  0.000  0.000  0.500  1.0
  N  N34  1  0.000  0.500  0.000  1.0
  N  N35  1  0.000  0.500  0.500  1.0
  N  N36  1  0.000  0.000  0.250  1.0
  N  N37  1  0.000  0.000  0.750  1.0
  N  N38  1  0.000  0.500  0.250  1.0
  N  N39  1  0.000  0.500  0.750  1.0
[/CIF]
.
The material structure described by PdCu31N8 crystallizes in the orthorhombic Pmmm space group. Pd(1) is bonded in a linear geometry to four equivalent Cu(1) and two equivalent N(1) atoms. There are fourteen inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Pd(1), one Cu(10), one Cu(11), one Cu(13), two equivalent Cu(3), two equivalent Cu(5), two equivalent Cu(6), and two equivalent Cu(8) atoms to form distorted CuCu11Pd cuboctahedra that share corners with four equivalent Cu(2)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Cu11Pd cuboctahedra,  a faceface with one Cu(2)Cu12 cuboctahedra, faces with five equivalent Cu(1)Cu11Pd cuboctahedra, faces with two equivalent N(1)Cu4Pd2 octahedra, faces with two equivalent N(3)Cu6 octahedra, faces with two equivalent N(5)Cu6 octahedra, and faces with two equivalent N(6)Cu6 octahedra. In the second Cu site, Cu(2) is bonded to one Cu(10), one Cu(12), one Cu(13), one Cu(14), two equivalent Cu(4), two equivalent Cu(5), two equivalent Cu(7), and two equivalent Cu(9) atoms to form CuCu12 cuboctahedra that share corners with four equivalent Cu(1)Cu11Pd cuboctahedra, corners with eight equivalent Cu(2)Cu12 cuboctahedra,  a faceface with one Cu(1)Cu11Pd cuboctahedra, faces with five equivalent Cu(2)Cu12 cuboctahedra, faces with two equivalent N(2)Cu6 octahedra, faces with two equivalent N(4)Cu6 octahedra, faces with two equivalent N(5)Cu6 octahedra, and faces with two equivalent N(6)Cu6 octahedra. In the third Cu site, Cu(3) is bonded in a linear geometry to four equivalent Cu(1), one N(3), and one N(6) atom. In the fourth Cu site, Cu(4) is bonded in a linear geometry to four equivalent Cu(2), one N(4), and one N(6) atom. In the fifth Cu site, Cu(5) is bonded in a linear geometry to two equivalent Cu(1), two equivalent Cu(2), one N(5), and one N(6) atom. In the sixth Cu site, Cu(6) is bonded in a linear geometry to four equivalent Cu(1), one N(1), and one N(5) atom. In the seventh Cu site, Cu(7) is bonded in a linear geometry to four equivalent Cu(2), one N(2), and one N(5) atom. In the eighth Cu site, Cu(8) is bonded in a linear geometry to four equivalent Cu(1), one N(1), and one N(3) atom. In the ninth Cu site, Cu(9) is bonded in a linear geometry to four equivalent Cu(2), one N(2), and one N(4) atom. In the tenth Cu site, Cu(10) is bonded in a linear geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent N(6) atoms. In the eleventh Cu site, Cu(11) is bonded in a linear geometry to four equivalent Cu(1) and two equivalent N(3) atoms. In the twelfth Cu site, Cu(12) is bonded in a linear geometry to four equivalent Cu(2) and two equivalent N(4) atoms. In the thirteenth Cu site, Cu(13) is bonded in a linear geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent N(5) atoms. In the fourteenth Cu site, Cu(14) is bonded in a linear geometry to four equivalent Cu(2) and two equivalent N(2) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Pd(1), two equivalent Cu(6), and two equivalent Cu(8) atoms to form NCu4Pd2 octahedra that share corners with two equivalent N(1)Cu4Pd2 octahedra, corners with two equivalent N(3)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, and faces with eight equivalent Cu(1)Cu11Pd cuboctahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Cu(14), two equivalent Cu(7), and two equivalent Cu(9) atoms to form NCu6 octahedra that share corners with two equivalent N(2)Cu6 octahedra, corners with two equivalent N(4)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, and faces with eight equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded to two equivalent Cu(11), two equivalent Cu(3), and two equivalent Cu(8) atoms to form NCu6 octahedra that share corners with two equivalent N(1)Cu4Pd2 octahedra, corners with two equivalent N(3)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, and faces with eight equivalent Cu(1)Cu11Pd cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth N site, N(4) is bonded to two equivalent Cu(12), two equivalent Cu(4), and two equivalent Cu(9) atoms to form NCu6 octahedra that share corners with two equivalent N(2)Cu6 octahedra, corners with two equivalent N(4)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, and faces with eight equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fifth N site, N(5) is bonded to one Cu(6), one Cu(7), two equivalent Cu(13), and two equivalent Cu(5) atoms to form NCu6 octahedra that share  a cornercorner with one N(1)Cu4Pd2 octahedra,  a cornercorner with one N(2)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, faces with four equivalent Cu(1)Cu11Pd cuboctahedra, and faces with four equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth N site, N(6) is bonded to one Cu(3), one Cu(4), two equivalent Cu(10), and two equivalent Cu(5) atoms to form NCu6 octahedra that share  a cornercorner with one N(3)Cu6 octahedra,  a cornercorner with one N(4)Cu6 octahedra, corners with two equivalent N(5)Cu6 octahedra, corners with two equivalent N(6)Cu6 octahedra, faces with four equivalent Cu(1)Cu11Pd cuboctahedra, and faces with four equivalent Cu(2)Cu12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu31PdN8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   7.709
_cell_length_c   15.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   462.144
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.500  0.250  0.126  1.0
  Cu  Cu1  1  0.500  0.250  0.625  1.0
  Cu  Cu2  1  0.500  0.750  0.375  1.0
  Cu  Cu3  1  0.500  0.750  0.874  1.0
  Cu  Cu4  1  0.500  0.750  0.126  1.0
  Cu  Cu5  1  0.500  0.750  0.625  1.0
  Cu  Cu6  1  0.500  0.250  0.375  1.0
  Cu  Cu7  1  0.500  0.250  0.874  1.0
  Cu  Cu8  1  0.000  0.500  0.125  1.0
  Cu  Cu9  1  0.000  0.500  0.625  1.0
  Cu  Cu10  1  0.000  0.500  0.375  1.0
  Cu  Cu11  1  0.000  0.500  0.875  1.0
  Cu  Cu12  1  0.000  0.750  0.250  1.0
  Cu  Cu13  1  0.000  0.750  0.750  1.0
  Cu  Cu14  1  0.000  0.250  0.250  1.0
  Cu  Cu15  1  0.000  0.250  0.750  1.0
  Cu  Cu16  1  0.000  0.000  0.126  1.0
  Cu  Cu17  1  0.000  0.000  0.625  1.0
  Cu  Cu18  1  0.000  0.000  0.375  1.0
  Cu  Cu19  1  0.000  0.000  0.874  1.0
  Cu  Cu20  1  0.000  0.749  0.000  1.0
  Cu  Cu21  1  0.000  0.750  0.500  1.0
  Cu  Cu22  1  0.000  0.251  0.000  1.0
  Cu  Cu23  1  0.000  0.250  0.500  1.0
  Cu  Cu24  1  0.500  0.500  0.250  1.0
  Cu  Cu25  1  0.500  0.500  0.750  1.0
  Cu  Cu26  1  0.500  0.500  0.000  1.0
  Cu  Cu27  1  0.500  0.500  0.500  1.0
  Cu  Cu28  1  0.500  0.000  0.250  1.0
  Cu  Cu29  1  0.500  0.000  0.750  1.0
  Cu  Cu30  1  0.500  0.000  0.500  1.0
  Pd  Pd31  1  0.500  0.000  0.000  1.0
  N  N32  1  0.000  0.000  0.000  1.0
  N  N33  1  0.000  0.000  0.500  1.0
  N  N34  1  0.000  0.500  0.000  1.0
  N  N35  1  0.000  0.500  0.500  1.0
  N  N36  1  0.000  0.000  0.250  1.0
  N  N37  1  0.000  0.000  0.750  1.0
  N  N38  1  0.000  0.500  0.250  1.0
  N  N39  1  0.000  0.500  0.750  1.0
[/CIF]
.