The material described by Ce3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 1-coordinate geometry to one N(1), one S(1), two equivalent S(3), and three equivalent S(2) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Ce site, Ce(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(2), one S(3), and three equivalent S(1) atoms. N(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form NCe4 tetrahedra that share corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with two equivalent N(1)Ce4 tetrahedra, edges with two equivalent S(2)Ce6 octahedra, and edges with three equivalent S(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ce(1), two equivalent Ce(2), and three equivalent Ce(3) atoms to form distorted SCe6 octahedra that share corners with seven equivalent S(2)Ce6 octahedra, corners with three equivalent N(1)Ce4 tetrahedra, edges with four equivalent S(1)Ce6 octahedra, edges with three equivalent N(1)Ce4 tetrahedra, and  a faceface with one S(2)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the second S site, S(2) is bonded to one Ce(3), two equivalent Ce(2), and three equivalent Ce(1) atoms to form SCe6 octahedra that share corners with seven equivalent S(1)Ce6 octahedra, corners with three equivalent N(1)Ce4 tetrahedra, edges with four equivalent S(2)Ce6 octahedra, edges with two equivalent N(1)Ce4 tetrahedra, and  a faceface with one S(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ce(3), two equivalent Ce(1), and two equivalent Ce(2) atoms. is represented by the CIF file [CIF]
data_Ce3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.084
_cell_length_b   12.103
_cell_length_c   13.035
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.340
_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  0.750  0.407  0.874  1.0
  Ce  Ce1  1  0.250  0.593  0.126  1.0
  Ce  Ce2  1  0.750  0.907  0.626  1.0
  Ce  Ce3  1  0.250  0.093  0.374  1.0
  Ce  Ce4  1  0.750  0.770  0.869  1.0
  Ce  Ce5  1  0.250  0.230  0.131  1.0
  Ce  Ce6  1  0.750  0.270  0.631  1.0
  Ce  Ce7  1  0.250  0.730  0.369  1.0
  Ce  Ce8  1  0.750  0.965  0.152  1.0
  Ce  Ce9  1  0.250  0.035  0.848  1.0
  Ce  Ce10  1  0.750  0.465  0.348  1.0
  Ce  Ce11  1  0.250  0.535  0.652  1.0
  S  S12  1  0.750  0.642  0.502  1.0
  S  S13  1  0.250  0.358  0.498  1.0
  S  S14  1  0.750  0.142  0.998  1.0
  S  S15  1  0.250  0.858  0.002  1.0
  S  S16  1  0.750  0.426  0.107  1.0
  S  S17  1  0.250  0.574  0.893  1.0
  S  S18  1  0.750  0.926  0.393  1.0
  S  S19  1  0.250  0.074  0.607  1.0
  S  S20  1  0.750  0.734  0.205  1.0
  S  S21  1  0.250  0.266  0.795  1.0
  S  S22  1  0.750  0.234  0.295  1.0
  S  S23  1  0.250  0.766  0.705  1.0
  N  N24  1  0.750  0.447  0.702  1.0
  N  N25  1  0.250  0.553  0.298  1.0
  N  N26  1  0.750  0.947  0.798  1.0
  N  N27  1  0.250  0.053  0.202  1.0
[/CIF]
.
The material described by Ce3NS3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 1-coordinate geometry to one N(1), one S(1), two equivalent S(3), and three equivalent S(2) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one N(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. In the third Ce site, Ce(3) is bonded in a 7-coordinate geometry to two equivalent N(1), one S(2), one S(3), and three equivalent S(1) atoms. N(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form NCe4 tetrahedra that share corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with two equivalent N(1)Ce4 tetrahedra, edges with two equivalent S(2)Ce6 octahedra, and edges with three equivalent S(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-51°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ce(1), two equivalent Ce(2), and three equivalent Ce(3) atoms to form distorted SCe6 octahedra that share corners with seven equivalent S(2)Ce6 octahedra, corners with three equivalent N(1)Ce4 tetrahedra, edges with four equivalent S(1)Ce6 octahedra, edges with three equivalent N(1)Ce4 tetrahedra, and  a faceface with one S(2)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the second S site, S(2) is bonded to one Ce(3), two equivalent Ce(2), and three equivalent Ce(1) atoms to form SCe6 octahedra that share corners with seven equivalent S(1)Ce6 octahedra, corners with three equivalent N(1)Ce4 tetrahedra, edges with four equivalent S(2)Ce6 octahedra, edges with two equivalent N(1)Ce4 tetrahedra, and  a faceface with one S(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ce(3), two equivalent Ce(1), and two equivalent Ce(2) atoms. is represented by the CIF file [CIF]
data_Ce3S3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.084
_cell_length_b   12.103
_cell_length_c   13.035
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.340
_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  0.750  0.407  0.874  1.0
  Ce  Ce1  1  0.250  0.593  0.126  1.0
  Ce  Ce2  1  0.750  0.907  0.626  1.0
  Ce  Ce3  1  0.250  0.093  0.374  1.0
  Ce  Ce4  1  0.750  0.770  0.869  1.0
  Ce  Ce5  1  0.250  0.230  0.131  1.0
  Ce  Ce6  1  0.750  0.270  0.631  1.0
  Ce  Ce7  1  0.250  0.730  0.369  1.0
  Ce  Ce8  1  0.750  0.965  0.152  1.0
  Ce  Ce9  1  0.250  0.035  0.848  1.0
  Ce  Ce10  1  0.750  0.465  0.348  1.0
  Ce  Ce11  1  0.250  0.535  0.652  1.0
  S  S12  1  0.750  0.642  0.502  1.0
  S  S13  1  0.250  0.358  0.498  1.0
  S  S14  1  0.750  0.142  0.998  1.0
  S  S15  1  0.250  0.858  0.002  1.0
  S  S16  1  0.750  0.426  0.107  1.0
  S  S17  1  0.250  0.574  0.893  1.0
  S  S18  1  0.750  0.926  0.393  1.0
  S  S19  1  0.250  0.074  0.607  1.0
  S  S20  1  0.750  0.734  0.205  1.0
  S  S21  1  0.250  0.266  0.795  1.0
  S  S22  1  0.750  0.234  0.295  1.0
  S  S23  1  0.250  0.766  0.705  1.0
  N  N24  1  0.750  0.447  0.702  1.0
  N  N25  1  0.250  0.553  0.298  1.0
  N  N26  1  0.750  0.947  0.798  1.0
  N  N27  1  0.250  0.053  0.202  1.0
[/CIF]
.