The structure described by Ca4N2(CN2) crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded to one N(4), two equivalent N(2), and three equivalent N(3) atoms to form CaN6 octahedra that share corners with three equivalent Ca(4)N4 trigonal pyramids, edges with four equivalent Ca(3)N6 octahedra, and edges with three equivalent Ca(4)N4 trigonal pyramids. In the fourth Ca site, Ca(4) is bonded to one N(2), one N(4), and two equivalent N(3) atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent Ca(3)N6 octahedra, corners with two equivalent Ca(4)N4 trigonal pyramids, and edges with three equivalent Ca(3)N6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to one Ca(3), one Ca(4), two equivalent Ca(1), and two equivalent Ca(2) atoms to form NCa6 octahedra that share corners with three equivalent N(3)Ca6 octahedra,  a cornercorner with one N(2)Ca4C trigonal bipyramid, edges with two equivalent N(3)Ca6 octahedra, edges with two equivalent N(4)Ca6 octahedra, and edges with two equivalent N(2)Ca4C trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-54°. In the second N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one C(1) atom. In the third N site, N(2) is bonded to one Ca(2), one Ca(4), two equivalent Ca(3), and one C(1) atom to form distorted NCa4C trigonal bipyramids that share  a cornercorner with one N(4)Ca6 octahedra, corners with two equivalent N(3)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids, edges with two equivalent N(4)Ca6 octahedra, and edges with three equivalent N(3)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 5-78°. In the fourth N site, N(3) is bonded to one Ca(1), two equivalent Ca(4), and three equivalent Ca(3) atoms to form NCa6 octahedra that share corners with three equivalent N(4)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids, edges with two equivalent N(4)Ca6 octahedra, edges with four equivalent N(3)Ca6 octahedra, and edges with three equivalent N(2)Ca4C trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.564
_cell_length_b   11.421
_cell_length_c   13.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   566.572
_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  0.250  0.639  0.260  1.0
  Ca  Ca1  1  0.750  0.361  0.740  1.0
  Ca  Ca2  1  0.250  0.139  0.240  1.0
  Ca  Ca3  1  0.750  0.861  0.760  1.0
  Ca  Ca4  1  0.250  0.876  0.383  1.0
  Ca  Ca5  1  0.750  0.124  0.617  1.0
  Ca  Ca6  1  0.250  0.376  0.117  1.0
  Ca  Ca7  1  0.750  0.624  0.883  1.0
  Ca  Ca8  1  0.250  0.380  0.541  1.0
  Ca  Ca9  1  0.750  0.620  0.459  1.0
  Ca  Ca10  1  0.250  0.880  0.959  1.0
  Ca  Ca11  1  0.750  0.120  0.041  1.0
  Ca  Ca12  1  0.250  0.616  0.670  1.0
  Ca  Ca13  1  0.750  0.384  0.330  1.0
  Ca  Ca14  1  0.250  0.116  0.830  1.0
  Ca  Ca15  1  0.750  0.884  0.170  1.0
  C  C16  1  0.250  0.861  0.586  1.0
  C  C17  1  0.750  0.139  0.414  1.0
  C  C18  1  0.250  0.361  0.914  1.0
  C  C19  1  0.750  0.639  0.086  1.0
  N  N20  1  0.250  0.954  0.632  1.0
  N  N21  1  0.750  0.046  0.368  1.0
  N  N22  1  0.250  0.454  0.868  1.0
  N  N23  1  0.750  0.546  0.132  1.0
  N  N24  1  0.250  0.769  0.540  1.0
  N  N25  1  0.750  0.231  0.460  1.0
  N  N26  1  0.250  0.269  0.960  1.0
  N  N27  1  0.750  0.731  0.040  1.0
  N  N28  1  0.250  0.499  0.384  1.0
  N  N29  1  0.750  0.501  0.616  1.0
  N  N30  1  0.250  0.999  0.116  1.0
  N  N31  1  0.750  0.001  0.884  1.0
  N  N32  1  0.750  0.266  0.186  1.0
  N  N33  1  0.250  0.734  0.814  1.0
  N  N34  1  0.750  0.766  0.314  1.0
  N  N35  1  0.250  0.234  0.686  1.0
[/CIF]
.
The structure described by Ca4N2(CN2) crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded to one N(4), two equivalent N(2), and three equivalent N(3) atoms to form CaN6 octahedra that share corners with three equivalent Ca(4)N4 trigonal pyramids, edges with four equivalent Ca(3)N6 octahedra, and edges with three equivalent Ca(4)N4 trigonal pyramids. In the fourth Ca site, Ca(4) is bonded to one N(2), one N(4), and two equivalent N(3) atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent Ca(3)N6 octahedra, corners with two equivalent Ca(4)N4 trigonal pyramids, and edges with three equivalent Ca(3)N6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded to one Ca(3), one Ca(4), two equivalent Ca(1), and two equivalent Ca(2) atoms to form NCa6 octahedra that share corners with three equivalent N(3)Ca6 octahedra,  a cornercorner with one N(2)Ca4C trigonal bipyramid, edges with two equivalent N(3)Ca6 octahedra, edges with two equivalent N(4)Ca6 octahedra, and edges with two equivalent N(2)Ca4C trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-54°. In the second N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one C(1) atom. In the third N site, N(2) is bonded to one Ca(2), one Ca(4), two equivalent Ca(3), and one C(1) atom to form distorted NCa4C trigonal bipyramids that share  a cornercorner with one N(4)Ca6 octahedra, corners with two equivalent N(3)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids, edges with two equivalent N(4)Ca6 octahedra, and edges with three equivalent N(3)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 5-78°. In the fourth N site, N(3) is bonded to one Ca(1), two equivalent Ca(4), and three equivalent Ca(3) atoms to form NCa6 octahedra that share corners with three equivalent N(4)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids, edges with two equivalent N(4)Ca6 octahedra, edges with four equivalent N(3)Ca6 octahedra, and edges with three equivalent N(2)Ca4C trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.564
_cell_length_b   11.421
_cell_length_c   13.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   566.572
_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  0.250  0.639  0.260  1.0
  Ca  Ca1  1  0.750  0.361  0.740  1.0
  Ca  Ca2  1  0.250  0.139  0.240  1.0
  Ca  Ca3  1  0.750  0.861  0.760  1.0
  Ca  Ca4  1  0.250  0.876  0.383  1.0
  Ca  Ca5  1  0.750  0.124  0.617  1.0
  Ca  Ca6  1  0.250  0.376  0.117  1.0
  Ca  Ca7  1  0.750  0.624  0.883  1.0
  Ca  Ca8  1  0.250  0.380  0.541  1.0
  Ca  Ca9  1  0.750  0.620  0.459  1.0
  Ca  Ca10  1  0.250  0.880  0.959  1.0
  Ca  Ca11  1  0.750  0.120  0.041  1.0
  Ca  Ca12  1  0.250  0.616  0.670  1.0
  Ca  Ca13  1  0.750  0.384  0.330  1.0
  Ca  Ca14  1  0.250  0.116  0.830  1.0
  Ca  Ca15  1  0.750  0.884  0.170  1.0
  C  C16  1  0.250  0.861  0.586  1.0
  C  C17  1  0.750  0.139  0.414  1.0
  C  C18  1  0.250  0.361  0.914  1.0
  C  C19  1  0.750  0.639  0.086  1.0
  N  N20  1  0.250  0.954  0.632  1.0
  N  N21  1  0.750  0.046  0.368  1.0
  N  N22  1  0.250  0.454  0.868  1.0
  N  N23  1  0.750  0.546  0.132  1.0
  N  N24  1  0.250  0.769  0.540  1.0
  N  N25  1  0.750  0.231  0.460  1.0
  N  N26  1  0.250  0.269  0.960  1.0
  N  N27  1  0.750  0.731  0.040  1.0
  N  N28  1  0.250  0.499  0.384  1.0
  N  N29  1  0.750  0.501  0.616  1.0
  N  N30  1  0.250  0.999  0.116  1.0
  N  N31  1  0.750  0.001  0.884  1.0
  N  N32  1  0.750  0.266  0.186  1.0
  N  N33  1  0.250  0.734  0.814  1.0
  N  N34  1  0.750  0.766  0.314  1.0
  N  N35  1  0.250  0.234  0.686  1.0
[/CIF]
.