The material described by Ce4CNI6 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 2-coordinate geometry to two equivalent N(1), one I(1), and four equivalent I(3) atoms. In the second Ce site, Ce(2) is bonded in a distorted single-bond geometry to two equivalent C(1), one N(1), one I(1), one I(2), and two equivalent I(3) atoms. In the third Ce site, Ce(3) is bonded in a distorted octahedral geometry to one C(1), one I(2), and four equivalent I(3) atoms. C(1) is bonded in a 6-coordinate geometry to one Ce(3), four equivalent Ce(2), and one C(1) atom. N(1) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ce(2) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Ce(3) and two equivalent Ce(2) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), and one Ce(3) atom. is represented by the CIF file [CIF]
data_Ce4CI6N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.616
_cell_length_b   14.089
_cell_length_c   14.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1908.757
_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
  Ce  Ce0  1  0.500  0.090  0.910  1.0
  Ce  Ce1  1  0.500  0.910  0.090  1.0
  Ce  Ce2  1  0.000  0.410  0.410  1.0
  Ce  Ce3  1  0.000  0.590  0.590  1.0
  Ce  Ce4  1  0.309  0.413  0.587  1.0
  Ce  Ce5  1  0.309  0.587  0.413  1.0
  Ce  Ce6  1  0.809  0.087  0.087  1.0
  Ce  Ce7  1  0.809  0.913  0.913  1.0
  Ce  Ce8  1  0.691  0.587  0.413  1.0
  Ce  Ce9  1  0.691  0.413  0.587  1.0
  Ce  Ce10  1  0.191  0.913  0.913  1.0
  Ce  Ce11  1  0.191  0.087  0.087  1.0
  Ce  Ce12  1  0.500  0.348  0.348  1.0
  Ce  Ce13  1  0.500  0.652  0.652  1.0
  Ce  Ce14  1  0.000  0.152  0.848  1.0
  Ce  Ce15  1  0.000  0.848  0.152  1.0
  C  C16  1  0.500  0.464  0.464  1.0
  C  C17  1  0.500  0.536  0.536  1.0
  C  C18  1  0.000  0.036  0.964  1.0
  C  C19  1  0.000  0.964  0.036  1.0
  I  I20  1  0.500  0.281  0.719  1.0
  I  I21  1  0.500  0.719  0.281  1.0
  I  I22  1  0.000  0.219  0.219  1.0
  I  I23  1  0.000  0.781  0.781  1.0
  I  I24  1  0.500  0.171  0.171  1.0
  I  I25  1  0.500  0.829  0.829  1.0
  I  I26  1  0.000  0.329  0.671  1.0
  I  I27  1  0.000  0.671  0.329  1.0
  I  I28  1  0.248  0.049  0.736  1.0
  I  I29  1  0.248  0.951  0.264  1.0
  I  I30  1  0.748  0.451  0.236  1.0
  I  I31  1  0.748  0.549  0.764  1.0
  I  I32  1  0.752  0.951  0.264  1.0
  I  I33  1  0.752  0.049  0.736  1.0
  I  I34  1  0.252  0.549  0.764  1.0
  I  I35  1  0.252  0.451  0.236  1.0
  I  I36  1  0.248  0.736  0.049  1.0
  I  I37  1  0.248  0.264  0.951  1.0
  I  I38  1  0.748  0.236  0.451  1.0
  I  I39  1  0.748  0.764  0.549  1.0
  I  I40  1  0.752  0.264  0.951  1.0
  I  I41  1  0.752  0.736  0.049  1.0
  I  I42  1  0.252  0.764  0.549  1.0
  I  I43  1  0.252  0.236  0.451  1.0
  N  N44  1  0.152  0.500  0.500  1.0
  N  N45  1  0.652  0.000  0.000  1.0
  N  N46  1  0.848  0.500  0.500  1.0
  N  N47  1  0.348  0.000  0.000  1.0
[/CIF]
.
The material described by Ce4CNI6 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 2-coordinate geometry to two equivalent N(1), one I(1), and four equivalent I(3) atoms. In the second Ce site, Ce(2) is bonded in a distorted single-bond geometry to two equivalent C(1), one N(1), one I(1), one I(2), and two equivalent I(3) atoms. In the third Ce site, Ce(3) is bonded in a distorted octahedral geometry to one C(1), one I(2), and four equivalent I(3) atoms. C(1) is bonded in a 6-coordinate geometry to one Ce(3), four equivalent Ce(2), and one C(1) atom. N(1) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ce(2) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Ce(3) and two equivalent Ce(2) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), and one Ce(3) atom. is represented by the CIF file [CIF]
data_Ce4CI6N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.616
_cell_length_b   14.089
_cell_length_c   14.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1908.757
_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
  Ce  Ce0  1  0.500  0.090  0.910  1.0
  Ce  Ce1  1  0.500  0.910  0.090  1.0
  Ce  Ce2  1  0.000  0.410  0.410  1.0
  Ce  Ce3  1  0.000  0.590  0.590  1.0
  Ce  Ce4  1  0.309  0.413  0.587  1.0
  Ce  Ce5  1  0.309  0.587  0.413  1.0
  Ce  Ce6  1  0.809  0.087  0.087  1.0
  Ce  Ce7  1  0.809  0.913  0.913  1.0
  Ce  Ce8  1  0.691  0.587  0.413  1.0
  Ce  Ce9  1  0.691  0.413  0.587  1.0
  Ce  Ce10  1  0.191  0.913  0.913  1.0
  Ce  Ce11  1  0.191  0.087  0.087  1.0
  Ce  Ce12  1  0.500  0.348  0.348  1.0
  Ce  Ce13  1  0.500  0.652  0.652  1.0
  Ce  Ce14  1  0.000  0.152  0.848  1.0
  Ce  Ce15  1  0.000  0.848  0.152  1.0
  C  C16  1  0.500  0.464  0.464  1.0
  C  C17  1  0.500  0.536  0.536  1.0
  C  C18  1  0.000  0.036  0.964  1.0
  C  C19  1  0.000  0.964  0.036  1.0
  I  I20  1  0.500  0.281  0.719  1.0
  I  I21  1  0.500  0.719  0.281  1.0
  I  I22  1  0.000  0.219  0.219  1.0
  I  I23  1  0.000  0.781  0.781  1.0
  I  I24  1  0.500  0.171  0.171  1.0
  I  I25  1  0.500  0.829  0.829  1.0
  I  I26  1  0.000  0.329  0.671  1.0
  I  I27  1  0.000  0.671  0.329  1.0
  I  I28  1  0.248  0.049  0.736  1.0
  I  I29  1  0.248  0.951  0.264  1.0
  I  I30  1  0.748  0.451  0.236  1.0
  I  I31  1  0.748  0.549  0.764  1.0
  I  I32  1  0.752  0.951  0.264  1.0
  I  I33  1  0.752  0.049  0.736  1.0
  I  I34  1  0.252  0.549  0.764  1.0
  I  I35  1  0.252  0.451  0.236  1.0
  I  I36  1  0.248  0.736  0.049  1.0
  I  I37  1  0.248  0.264  0.951  1.0
  I  I38  1  0.748  0.236  0.451  1.0
  I  I39  1  0.748  0.764  0.549  1.0
  I  I40  1  0.752  0.264  0.951  1.0
  I  I41  1  0.752  0.736  0.049  1.0
  I  I42  1  0.252  0.764  0.549  1.0
  I  I43  1  0.252  0.236  0.451  1.0
  N  N44  1  0.152  0.500  0.500  1.0
  N  N45  1  0.652  0.000  0.000  1.0
  N  N46  1  0.848  0.500  0.500  1.0
  N  N47  1  0.348  0.000  0.000  1.0
[/CIF]
.