The material structure described by Fe4CN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted FeN4 tetrahedra that share corners with two equivalent Fe(1)N4 tetrahedra, corners with four equivalent Fe(4)N5 trigonal bipyramids, and edges with two equivalent Fe(3)CN5 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Fe site, Fe(3) is bonded to one C(1), one N(2), two equivalent N(1), and two equivalent N(4) atoms to form FeCN5 octahedra that share corners with four equivalent Fe(4)N5 trigonal bipyramids, edges with two equivalent Fe(3)CN5 octahedra, edges with two equivalent Fe(1)N4 tetrahedra,  an edgeedge with one Fe(4)N5 trigonal bipyramid, and  a faceface with one Fe(4)N5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form distorted FeN5 trigonal bipyramids that share corners with four equivalent Fe(3)CN5 octahedra, corners with four equivalent Fe(1)N4 tetrahedra,  an edgeedge with one Fe(3)CN5 octahedra, edges with two equivalent Fe(4)N5 trigonal bipyramids, and  a faceface with one Fe(3)CN5 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. C(1) is bonded in a trigonal planar geometry to one Fe(3), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Fe(3), two equivalent Fe(4), and one C(1) atom. In the second N site, N(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form distorted edge-sharing NFe6 octahedra. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth N site, N(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.983
_cell_length_b   2.708
_cell_length_c   11.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   306.457
_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
  Fe  Fe0  1  0.114  0.250  0.139  1.0
  Fe  Fe1  1  0.614  0.250  0.361  1.0
  Fe  Fe2  1  0.886  0.750  0.861  1.0
  Fe  Fe3  1  0.386  0.750  0.639  1.0
  Fe  Fe4  1  0.883  0.250  0.073  1.0
  Fe  Fe5  1  0.383  0.250  0.427  1.0
  Fe  Fe6  1  0.117  0.750  0.927  1.0
  Fe  Fe7  1  0.617  0.750  0.573  1.0
  Fe  Fe8  1  0.437  0.250  0.851  1.0
  Fe  Fe9  1  0.937  0.250  0.649  1.0
  Fe  Fe10  1  0.563  0.750  0.149  1.0
  Fe  Fe11  1  0.063  0.750  0.351  1.0
  Fe  Fe12  1  0.183  0.250  0.732  1.0
  Fe  Fe13  1  0.683  0.250  0.768  1.0
  Fe  Fe14  1  0.817  0.750  0.268  1.0
  Fe  Fe15  1  0.317  0.750  0.232  1.0
  C  C16  1  0.361  0.250  0.005  1.0
  C  C17  1  0.861  0.250  0.495  1.0
  C  C18  1  0.639  0.750  0.995  1.0
  C  C19  1  0.139  0.750  0.505  1.0
  N  N20  1  0.697  0.250  0.215  1.0
  N  N21  1  0.197  0.250  0.285  1.0
  N  N22  1  0.303  0.750  0.785  1.0
  N  N23  1  0.803  0.750  0.715  1.0
  N  N24  1  0.021  0.250  0.830  1.0
  N  N25  1  0.521  0.250  0.670  1.0
  N  N26  1  0.979  0.750  0.170  1.0
  N  N27  1  0.479  0.750  0.330  1.0
  N  N28  1  0.226  0.250  0.006  1.0
  N  N29  1  0.726  0.250  0.494  1.0
  N  N30  1  0.774  0.750  0.994  1.0
  N  N31  1  0.274  0.750  0.506  1.0
  N  N32  1  0.424  0.250  0.112  1.0
  N  N33  1  0.924  0.250  0.388  1.0
  N  N34  1  0.576  0.750  0.888  1.0
  N  N35  1  0.076  0.750  0.612  1.0
[/CIF]
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The material structure described by Fe4CN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted FeN4 tetrahedra that share corners with two equivalent Fe(1)N4 tetrahedra, corners with four equivalent Fe(4)N5 trigonal bipyramids, and edges with two equivalent Fe(3)CN5 octahedra. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Fe site, Fe(3) is bonded to one C(1), one N(2), two equivalent N(1), and two equivalent N(4) atoms to form FeCN5 octahedra that share corners with four equivalent Fe(4)N5 trigonal bipyramids, edges with two equivalent Fe(3)CN5 octahedra, edges with two equivalent Fe(1)N4 tetrahedra,  an edgeedge with one Fe(4)N5 trigonal bipyramid, and  a faceface with one Fe(4)N5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form distorted FeN5 trigonal bipyramids that share corners with four equivalent Fe(3)CN5 octahedra, corners with four equivalent Fe(1)N4 tetrahedra,  an edgeedge with one Fe(3)CN5 octahedra, edges with two equivalent Fe(4)N5 trigonal bipyramids, and  a faceface with one Fe(3)CN5 octahedra. The corner-sharing octahedral tilt angles range from 4-51°. C(1) is bonded in a trigonal planar geometry to one Fe(3), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Fe(3), two equivalent Fe(4), and one C(1) atom. In the second N site, N(1) is bonded to one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form distorted edge-sharing NFe6 octahedra. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Fe(3), one Fe(4), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth N site, N(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.983
_cell_length_b   2.708
_cell_length_c   11.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   306.457
_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
  Fe  Fe0  1  0.114  0.250  0.139  1.0
  Fe  Fe1  1  0.614  0.250  0.361  1.0
  Fe  Fe2  1  0.886  0.750  0.861  1.0
  Fe  Fe3  1  0.386  0.750  0.639  1.0
  Fe  Fe4  1  0.883  0.250  0.073  1.0
  Fe  Fe5  1  0.383  0.250  0.427  1.0
  Fe  Fe6  1  0.117  0.750  0.927  1.0
  Fe  Fe7  1  0.617  0.750  0.573  1.0
  Fe  Fe8  1  0.437  0.250  0.851  1.0
  Fe  Fe9  1  0.937  0.250  0.649  1.0
  Fe  Fe10  1  0.563  0.750  0.149  1.0
  Fe  Fe11  1  0.063  0.750  0.351  1.0
  Fe  Fe12  1  0.183  0.250  0.732  1.0
  Fe  Fe13  1  0.683  0.250  0.768  1.0
  Fe  Fe14  1  0.817  0.750  0.268  1.0
  Fe  Fe15  1  0.317  0.750  0.232  1.0
  C  C16  1  0.361  0.250  0.005  1.0
  C  C17  1  0.861  0.250  0.495  1.0
  C  C18  1  0.639  0.750  0.995  1.0
  C  C19  1  0.139  0.750  0.505  1.0
  N  N20  1  0.697  0.250  0.215  1.0
  N  N21  1  0.197  0.250  0.285  1.0
  N  N22  1  0.303  0.750  0.785  1.0
  N  N23  1  0.803  0.750  0.715  1.0
  N  N24  1  0.021  0.250  0.830  1.0
  N  N25  1  0.521  0.250  0.670  1.0
  N  N26  1  0.979  0.750  0.170  1.0
  N  N27  1  0.479  0.750  0.330  1.0
  N  N28  1  0.226  0.250  0.006  1.0
  N  N29  1  0.726  0.250  0.494  1.0
  N  N30  1  0.774  0.750  0.994  1.0
  N  N31  1  0.274  0.750  0.506  1.0
  N  N32  1  0.424  0.250  0.112  1.0
  N  N33  1  0.924  0.250  0.388  1.0
  N  N34  1  0.576  0.750  0.888  1.0
  N  N35  1  0.076  0.750  0.612  1.0
[/CIF]
.