data_Cu12PdN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu12PdN4
_chemical_formula_sum   'Cu12 Pd1 N4'
_cell_volume   218.28
_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  0.87  0.72  0.0  1.0
  Cu  Cu1  1  0.58  0.72  0.0  1.0
  Cu  Cu2  1  0.72  0.58  0.0  1.0
  Cu  Cu3  1  0.72  0.87  0.0  1.0
  Cu  Cu4  1  0.91  0.0  0.0  1.0
  Cu  Cu5  1  0.54  0.0  0.0  1.0
  Cu  Cu6  1  0.0  0.54  0.0  1.0
  Cu  Cu7  1  0.0  0.91  0.0  1.0
  Cu  Cu8  1  0.87  0.87  0.97  1.0
  Cu  Cu9  1  0.58  0.58  0.97  1.0
  Cu  Cu10  1  0.87  0.58  0.97  1.0
  Cu  Cu11  1  0.58  0.87  0.97  1.0
  Pd  Pd12  1  0.0  0.0  0.97  1.0
  N  N13  1  0.0  0.0  0.0  1.0
  N  N14  1  0.72  0.72  0.0  1.0
  N  N15  1  0.0  0.72  0.0  1.0
  N  N16  1  0.72  0.0  0.0  1.0

data_Cu12PdN4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   10.53
_cell_length_b   10.53
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu12PdN4
_chemical_formula_sum   'Cu24 Pd2 N8'
_cell_volume   436.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.15  0.43  -0.0  1.0
  Cu  Cu1  4  0.22  0.35  0.97  1.0
  Cu  Cu2  4  0.27  0.27  0.0  1.0
  Cu  Cu3  4  0.3  0.43  -0.0  1.0
  Cu  Cu4  4  0.45  0.45  0.0  1.0
  Cu  Cu5  2  0.08  0.5  0.97  1.0
  Cu  Cu6  2  0.37  0.5  0.97  1.0
  Pd  Pd7  2  0.0  0.0  0.97  1.0
  N  N8  4  0.36  0.36  -0.0  1.0
  N  N9  2  0.0  0.0  0.0  1.0
  N  N10  2  0.22  0.5  -0.0  1.0

Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Pd N N N N
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Pd N N N N 0 14 o o o 0 10 o o - 0 8 o o - 0 15 + o o 1 9 o o - 1 11 o o - 1 14 o o o 2 9 o o - 2 10 o o - 2 14 o o o 3 11 o o - 3 14 o o o 3 8 o o - 3 16 o + o 4 12 + o - 4 13 + o o 4 8 o - - 5 11 o - - 6 10 - o - 7 12 o + - 7 13 o + o 7 8 - o - 12 13 o o + 
PdCu12N4 is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two PdCu12N4 clusters. Pd(1) is bonded in a single-bond geometry to two equivalent Cu(3) and one N(1) atom. Both Pd(1)-Cu(3) bond lengths are 0.70 Å. The Pd(1)-N(1) bond length is 0.13 Å. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted linear geometry to one Cu(5), one Cu(7), one N(2), and one N(3) atom. The Cu(1)-Cu(5) bond length is 1.11 Å. The Cu(1)-Cu(7) bond length is 1.11 Å. The Cu(1)-N(2) bond length is 1.08 Å. The Cu(1)-N(3) bond length is 0.98 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Cu(6), one Cu(7), and one N(2) atom. The Cu(2)-Cu(6) bond length is 1.11 Å. The Cu(2)-Cu(7) bond length is 1.11 Å. The Cu(2)-N(2) bond length is 1.08 Å. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one Pd(1), one Cu(3), one Cu(5), one N(1), and one N(3) atom. The Cu(3)-Cu(3) bond length is 0.98 Å. The Cu(3)-Cu(5) bond length is 1.01 Å. The Cu(3)-N(1) bond length is 0.69 Å. The Cu(3)-N(3) bond length is 1.37 Å. In the fourth Cu site, Cu(4) is bonded in a 2-coordinate geometry to one Cu(7) and one N(3) atom. The Cu(4)-Cu(7) bond length is 1.01 Å. The Cu(4)-N(3) bond length is 1.37 Å. In the fifth Cu site, Cu(5) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Cu(3), and two equivalent N(3) atoms. Both Cu(5)-N(3) bond lengths are 1.47 Å. In the sixth Cu site, Cu(6) is bonded in an L-shaped geometry to two equivalent Cu(2) atoms. In the seventh Cu site, Cu(7) is bonded in a distorted rectangular see-saw-like geometry to one Cu(1), one Cu(2), one Cu(4), and one N(3) atom. The Cu(7)-N(3) bond length is 1.47 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one Pd(1) and two equivalent Cu(3) atoms. In the second N site, N(2) is bonded in a square co-planar geometry to two equivalent Cu(1) and two equivalent Cu(2) atoms. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(3), one Cu(4), one Cu(5), and one Cu(7) atom.