The structure described by La4CNI6 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent La sites. In the first La site, La(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 La site, La(2) is bonded in a distorted octahedral geometry to one C(1), one I(2), and four equivalent I(3) atoms. In the third La site, La(3) 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. C(1) is bonded in a 6-coordinate geometry to one La(2), four equivalent La(3), and one C(1) atom. N(1) is bonded to two equivalent La(1) and two equivalent La(3) atoms to form edge-sharing NLa4 tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one La(1) and two equivalent La(3) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one La(2) and two equivalent La(3) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one La(3) atom. is represented by the CIF file [CIF]
data_La4CI6N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.324
_cell_length_b   14.324
_cell_length_c   9.811
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2012.954
_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
  La  La0  1  0.590  0.410  0.000  1.0
  La  La1  1  0.410  0.590  0.000  1.0
  La  La2  1  0.910  0.910  0.500  1.0
  La  La3  1  0.090  0.090  0.500  1.0
  La  La4  1  0.152  0.152  0.000  1.0
  La  La5  1  0.848  0.848  0.000  1.0
  La  La6  1  0.652  0.348  0.500  1.0
  La  La7  1  0.348  0.652  0.500  1.0
  La  La8  1  0.411  0.411  0.305  1.0
  La  La9  1  0.589  0.589  0.695  1.0
  La  La10  1  0.589  0.589  0.305  1.0
  La  La11  1  0.911  0.089  0.805  1.0
  La  La12  1  0.911  0.089  0.195  1.0
  La  La13  1  0.411  0.411  0.695  1.0
  La  La14  1  0.089  0.911  0.195  1.0
  La  La15  1  0.089  0.911  0.805  1.0
  C  C16  1  0.035  0.035  0.000  1.0
  C  C17  1  0.965  0.965  0.000  1.0
  C  C18  1  0.535  0.465  0.500  1.0
  C  C19  1  0.465  0.535  0.500  1.0
  I  I20  1  0.780  0.220  0.000  1.0
  I  I21  1  0.220  0.780  0.000  1.0
  I  I22  1  0.720  0.720  0.500  1.0
  I  I23  1  0.280  0.280  0.500  1.0
  I  I24  1  0.327  0.327  0.000  1.0
  I  I25  1  0.673  0.673  0.000  1.0
  I  I26  1  0.827  0.173  0.500  1.0
  I  I27  1  0.173  0.827  0.500  1.0
  I  I28  1  0.263  0.050  0.250  1.0
  I  I29  1  0.737  0.950  0.750  1.0
  I  I30  1  0.737  0.950  0.250  1.0
  I  I31  1  0.550  0.237  0.750  1.0
  I  I32  1  0.763  0.450  0.250  1.0
  I  I33  1  0.263  0.050  0.750  1.0
  I  I34  1  0.450  0.763  0.250  1.0
  I  I35  1  0.237  0.550  0.750  1.0
  I  I36  1  0.450  0.763  0.750  1.0
  I  I37  1  0.237  0.550  0.250  1.0
  I  I38  1  0.550  0.237  0.250  1.0
  I  I39  1  0.763  0.450  0.750  1.0
  I  I40  1  0.050  0.263  0.750  1.0
  I  I41  1  0.950  0.737  0.250  1.0
  I  I42  1  0.950  0.737  0.750  1.0
  I  I43  1  0.050  0.263  0.250  1.0
  N  N44  1  0.000  0.000  0.350  1.0
  N  N45  1  0.000  0.000  0.650  1.0
  N  N46  1  0.500  0.500  0.850  1.0
  N  N47  1  0.500  0.500  0.150  1.0
[/CIF]
.
The structure described by La4CNI6 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent La sites. In the first La site, La(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 La site, La(2) is bonded in a distorted octahedral geometry to one C(1), one I(2), and four equivalent I(3) atoms. In the third La site, La(3) 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. C(1) is bonded in a 6-coordinate geometry to one La(2), four equivalent La(3), and one C(1) atom. N(1) is bonded to two equivalent La(1) and two equivalent La(3) atoms to form edge-sharing NLa4 tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one La(1) and two equivalent La(3) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one La(2) and two equivalent La(3) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one La(3) atom. is represented by the CIF file [CIF]
data_La4CI6N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.324
_cell_length_b   14.324
_cell_length_c   9.811
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2012.954
_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
  La  La0  1  0.590  0.410  0.000  1.0
  La  La1  1  0.410  0.590  0.000  1.0
  La  La2  1  0.910  0.910  0.500  1.0
  La  La3  1  0.090  0.090  0.500  1.0
  La  La4  1  0.152  0.152  0.000  1.0
  La  La5  1  0.848  0.848  0.000  1.0
  La  La6  1  0.652  0.348  0.500  1.0
  La  La7  1  0.348  0.652  0.500  1.0
  La  La8  1  0.411  0.411  0.305  1.0
  La  La9  1  0.589  0.589  0.695  1.0
  La  La10  1  0.589  0.589  0.305  1.0
  La  La11  1  0.911  0.089  0.805  1.0
  La  La12  1  0.911  0.089  0.195  1.0
  La  La13  1  0.411  0.411  0.695  1.0
  La  La14  1  0.089  0.911  0.195  1.0
  La  La15  1  0.089  0.911  0.805  1.0
  C  C16  1  0.035  0.035  0.000  1.0
  C  C17  1  0.965  0.965  0.000  1.0
  C  C18  1  0.535  0.465  0.500  1.0
  C  C19  1  0.465  0.535  0.500  1.0
  I  I20  1  0.780  0.220  0.000  1.0
  I  I21  1  0.220  0.780  0.000  1.0
  I  I22  1  0.720  0.720  0.500  1.0
  I  I23  1  0.280  0.280  0.500  1.0
  I  I24  1  0.327  0.327  0.000  1.0
  I  I25  1  0.673  0.673  0.000  1.0
  I  I26  1  0.827  0.173  0.500  1.0
  I  I27  1  0.173  0.827  0.500  1.0
  I  I28  1  0.263  0.050  0.250  1.0
  I  I29  1  0.737  0.950  0.750  1.0
  I  I30  1  0.737  0.950  0.250  1.0
  I  I31  1  0.550  0.237  0.750  1.0
  I  I32  1  0.763  0.450  0.250  1.0
  I  I33  1  0.263  0.050  0.750  1.0
  I  I34  1  0.450  0.763  0.250  1.0
  I  I35  1  0.237  0.550  0.750  1.0
  I  I36  1  0.450  0.763  0.750  1.0
  I  I37  1  0.237  0.550  0.250  1.0
  I  I38  1  0.550  0.237  0.250  1.0
  I  I39  1  0.763  0.450  0.750  1.0
  I  I40  1  0.050  0.263  0.750  1.0
  I  I41  1  0.950  0.737  0.250  1.0
  I  I42  1  0.950  0.737  0.750  1.0
  I  I43  1  0.050  0.263  0.250  1.0
  N  N44  1  0.000  0.000  0.350  1.0
  N  N45  1  0.000  0.000  0.650  1.0
  N  N46  1  0.500  0.500  0.850  1.0
  N  N47  1  0.500  0.500  0.150  1.0
[/CIF]
.