The crystal structure described by Ca4PbN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one Pb(1), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ca site, Ca(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form edge-sharing CaN5 square pyramids. Pb(1) is bonded in a 2-coordinate geometry to one Ca(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Pb(1) atom to form NCa5Pb octahedra that share corners with four equivalent N(1)Ca6 octahedra,  an edgeedge with one N(1)Ca6 octahedra, edges with two equivalent N(2)Ca5N octahedra, edges with two equivalent N(4)Ca5Pb octahedra, and  a faceface with one N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. In the second N site, N(1) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with two equivalent N(2)Ca5N octahedra, corners with four equivalent N(4)Ca5Pb octahedra,  an edgeedge with one N(4)Ca5Pb octahedra, edges with two equivalent N(2)Ca5N octahedra, edges with two equivalent N(1)Ca6 octahedra, and  a faceface with one N(4)Ca5Pb octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form NCa5N octahedra that share corners with two equivalent N(1)Ca6 octahedra, edges with two equivalent N(2)Ca5N octahedra, edges with two equivalent N(4)Ca5Pb octahedra, and edges with two equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth N site, N(3) is bonded in a 4-coordinate geometry to three equivalent Ca(2) and one N(2) atom. is represented by the CIF file [CIF]
data_Ca4PbN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.960
_cell_length_b   3.596
_cell_length_c   16.133
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   693.968
_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
  Ca  Ca0  1  0.130  0.250  0.206  1.0
  Ca  Ca1  1  0.630  0.250  0.294  1.0
  Ca  Ca2  1  0.870  0.750  0.794  1.0
  Ca  Ca3  1  0.370  0.750  0.706  1.0
  Ca  Ca4  1  0.902  0.250  0.071  1.0
  Ca  Ca5  1  0.402  0.250  0.429  1.0
  Ca  Ca6  1  0.098  0.750  0.929  1.0
  Ca  Ca7  1  0.598  0.750  0.571  1.0
  Ca  Ca8  1  0.361  0.250  0.869  1.0
  Ca  Ca9  1  0.861  0.250  0.631  1.0
  Ca  Ca10  1  0.639  0.750  0.131  1.0
  Ca  Ca11  1  0.139  0.750  0.369  1.0
  Ca  Ca12  1  0.114  0.250  0.750  1.0
  Ca  Ca13  1  0.614  0.250  0.750  1.0
  Ca  Ca14  1  0.886  0.750  0.250  1.0
  Ca  Ca15  1  0.386  0.750  0.250  1.0
  Pb  Pb16  1  0.404  0.250  0.069  1.0
  Pb  Pb17  1  0.904  0.250  0.431  1.0
  Pb  Pb18  1  0.596  0.750  0.931  1.0
  Pb  Pb19  1  0.096  0.750  0.569  1.0
  N  N20  1  0.766  0.250  0.184  1.0
  N  N21  1  0.266  0.250  0.316  1.0
  N  N22  1  0.234  0.750  0.816  1.0
  N  N23  1  0.734  0.750  0.684  1.0
  N  N24  1  0.981  0.250  0.862  1.0
  N  N25  1  0.481  0.250  0.638  1.0
  N  N26  1  0.019  0.750  0.138  1.0
  N  N27  1  0.519  0.750  0.362  1.0
  N  N28  1  0.947  0.250  0.936  1.0
  N  N29  1  0.447  0.250  0.564  1.0
  N  N30  1  0.053  0.750  0.064  1.0
  N  N31  1  0.553  0.750  0.436  1.0
  N  N32  1  0.006  0.250  0.316  1.0
  N  N33  1  0.506  0.250  0.184  1.0
  N  N34  1  0.994  0.750  0.684  1.0
  N  N35  1  0.494  0.750  0.816  1.0
[/CIF]
.
The crystal structure described by Ca4PbN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one Pb(1), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ca site, Ca(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form edge-sharing CaN5 square pyramids. Pb(1) is bonded in a 2-coordinate geometry to one Ca(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Pb(1) atom to form NCa5Pb octahedra that share corners with four equivalent N(1)Ca6 octahedra,  an edgeedge with one N(1)Ca6 octahedra, edges with two equivalent N(2)Ca5N octahedra, edges with two equivalent N(4)Ca5Pb octahedra, and  a faceface with one N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. In the second N site, N(1) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with two equivalent N(2)Ca5N octahedra, corners with four equivalent N(4)Ca5Pb octahedra,  an edgeedge with one N(4)Ca5Pb octahedra, edges with two equivalent N(2)Ca5N octahedra, edges with two equivalent N(1)Ca6 octahedra, and  a faceface with one N(4)Ca5Pb octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom to form NCa5N octahedra that share corners with two equivalent N(1)Ca6 octahedra, edges with two equivalent N(2)Ca5N octahedra, edges with two equivalent N(4)Ca5Pb octahedra, and edges with two equivalent N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the fourth N site, N(3) is bonded in a 4-coordinate geometry to three equivalent Ca(2) and one N(2) atom. is represented by the CIF file [CIF]
data_Ca4PbN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.960
_cell_length_b   3.596
_cell_length_c   16.133
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   693.968
_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
  Ca  Ca0  1  0.130  0.250  0.206  1.0
  Ca  Ca1  1  0.630  0.250  0.294  1.0
  Ca  Ca2  1  0.870  0.750  0.794  1.0
  Ca  Ca3  1  0.370  0.750  0.706  1.0
  Ca  Ca4  1  0.902  0.250  0.071  1.0
  Ca  Ca5  1  0.402  0.250  0.429  1.0
  Ca  Ca6  1  0.098  0.750  0.929  1.0
  Ca  Ca7  1  0.598  0.750  0.571  1.0
  Ca  Ca8  1  0.361  0.250  0.869  1.0
  Ca  Ca9  1  0.861  0.250  0.631  1.0
  Ca  Ca10  1  0.639  0.750  0.131  1.0
  Ca  Ca11  1  0.139  0.750  0.369  1.0
  Ca  Ca12  1  0.114  0.250  0.750  1.0
  Ca  Ca13  1  0.614  0.250  0.750  1.0
  Ca  Ca14  1  0.886  0.750  0.250  1.0
  Ca  Ca15  1  0.386  0.750  0.250  1.0
  Pb  Pb16  1  0.404  0.250  0.069  1.0
  Pb  Pb17  1  0.904  0.250  0.431  1.0
  Pb  Pb18  1  0.596  0.750  0.931  1.0
  Pb  Pb19  1  0.096  0.750  0.569  1.0
  N  N20  1  0.766  0.250  0.184  1.0
  N  N21  1  0.266  0.250  0.316  1.0
  N  N22  1  0.234  0.750  0.816  1.0
  N  N23  1  0.734  0.750  0.684  1.0
  N  N24  1  0.981  0.250  0.862  1.0
  N  N25  1  0.481  0.250  0.638  1.0
  N  N26  1  0.019  0.750  0.138  1.0
  N  N27  1  0.519  0.750  0.362  1.0
  N  N28  1  0.947  0.250  0.936  1.0
  N  N29  1  0.447  0.250  0.564  1.0
  N  N30  1  0.053  0.750  0.064  1.0
  N  N31  1  0.553  0.750  0.436  1.0
  N  N32  1  0.006  0.250  0.316  1.0
  N  N33  1  0.506  0.250  0.184  1.0
  N  N34  1  0.994  0.750  0.684  1.0
  N  N35  1  0.494  0.750  0.816  1.0
[/CIF]
.