The material described by Ce2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. In the second Ce site, Ce(2) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted edge, corner, and face-sharing CeS8 hexagonal bipyramids. In the third Ce site, Ce(3) is bonded to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form a mixture of distorted edge, corner, and face-sharing CeS8 hexagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ce(3), two equivalent Ce(2), and three equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent S(1)Ce6 octahedra, corners with five equivalent S(2)Ce5 square pyramids, corners with seven equivalent S(3)Ce5 square pyramids, edges with two equivalent S(1)Ce6 octahedra,  an edgeedge with one S(3)Ce5 square pyramid, edges with three equivalent S(2)Ce5 square pyramids, faces with two equivalent S(1)Ce6 octahedra,  a faceface with one S(2)Ce5 square pyramid, and faces with two equivalent S(3)Ce5 square pyramids. The corner-sharing octahedral tilt angles range from 18-49°. In the second S site, S(2) is bonded to one Ce(2), two equivalent Ce(1), and two equivalent Ce(3) atoms to form SCe5 square pyramids that share corners with five equivalent S(1)Ce6 octahedra, corners with four equivalent S(2)Ce5 square pyramids, corners with four equivalent S(3)Ce5 square pyramids, edges with three equivalent S(1)Ce6 octahedra,  an edgeedge with one S(2)Ce5 square pyramid, edges with four equivalent S(3)Ce5 square pyramids,  a faceface with one S(1)Ce6 octahedra, and  a faceface with one S(2)Ce5 square pyramid. The corner-sharing octahedral tilt angles range from 22-49°. In the third S site, S(3) is bonded to one Ce(2), one Ce(3), and three equivalent Ce(1) atoms to form distorted SCe5 square pyramids that share corners with seven equivalent S(1)Ce6 octahedra, corners with four equivalent S(2)Ce5 square pyramids, corners with five equivalent S(3)Ce5 square pyramids,  an edgeedge with one S(1)Ce6 octahedra, edges with four equivalent S(2)Ce5 square pyramids, faces with two equivalent S(1)Ce6 octahedra, and  a faceface with one S(3)Ce5 square pyramid. The corner-sharing octahedral tilt angles range from 12-54°. is represented by the CIF file [CIF]
data_Ce2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.141
_cell_length_b   8.527
_cell_length_c   8.527
_cell_angle_alpha   90.000
_cell_angle_beta   54.710
_cell_angle_gamma   54.710
_symmetry_Int_Tables_number   1
_cell_volume   928.392
_cell_formula_units_Z   8
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  0.995  0.395  0.251  1.0
  Ce  Ce1  1  0.086  0.622  0.372  1.0
  Ce  Ce2  1  0.167  0.250  0.630  1.0
  Ce  Ce3  1  0.248  0.878  0.128  1.0
  Ce  Ce4  1  0.338  0.380  0.249  1.0
  Ce  Ce5  1  0.338  0.105  0.737  1.0
  Ce  Ce6  1  0.167  0.750  0.870  1.0
  Ce  Ce7  1  0.495  0.263  0.620  1.0
  Ce  Ce8  1  0.586  0.872  0.122  1.0
  Ce  Ce9  1  0.667  0.370  0.250  1.0
  Ce  Ce10  1  0.667  0.130  0.750  1.0
  Ce  Ce11  1  0.495  0.751  0.895  1.0
  Ce  Ce12  1  0.748  0.628  0.378  1.0
  Ce  Ce13  1  0.838  0.237  0.605  1.0
  Ce  Ce14  1  0.995  0.120  0.763  1.0
  Ce  Ce15  1  0.838  0.749  0.880  1.0
  S  S16  1  0.051  1.000  0.351  1.0
  S  S17  1  0.125  0.488  0.993  1.0
  S  S18  1  0.051  0.349  0.498  1.0
  S  S19  1  0.283  0.151  0.149  1.0
  S  S20  1  0.283  0.500  0.002  1.0
  S  S21  1  0.208  0.012  0.869  1.0
  S  S22  1  0.125  0.636  0.631  1.0
  S  S23  1  0.384  0.005  0.344  1.0
  S  S24  1  0.208  0.864  0.507  1.0
  S  S25  1  0.449  0.497  0.995  1.0
  S  S26  1  0.384  0.342  0.503  1.0
  S  S27  1  0.625  0.131  0.136  1.0
  S  S28  1  0.625  0.493  0.988  1.0
  S  S29  1  0.551  0.998  0.849  1.0
  S  S30  1  0.449  0.656  0.658  1.0
  S  S31  1  0.708  0.007  0.364  1.0
  S  S32  1  0.551  0.851  0.500  1.0
  S  S33  1  0.783  0.502  0.000  1.0
  S  S34  1  0.708  0.369  0.512  1.0
  S  S35  1  0.949  0.158  0.156  1.0
  S  S36  1  0.949  0.495  0.997  1.0
  S  S37  1  0.884  0.003  0.842  1.0
  S  S38  1  0.783  0.649  0.651  1.0
  S  S39  1  0.884  0.844  0.505  1.0
[/CIF]
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The material described by Ce2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. In the second Ce site, Ce(2) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted edge, corner, and face-sharing CeS8 hexagonal bipyramids. In the third Ce site, Ce(3) is bonded to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form a mixture of distorted edge, corner, and face-sharing CeS8 hexagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ce(3), two equivalent Ce(2), and three equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent S(1)Ce6 octahedra, corners with five equivalent S(2)Ce5 square pyramids, corners with seven equivalent S(3)Ce5 square pyramids, edges with two equivalent S(1)Ce6 octahedra,  an edgeedge with one S(3)Ce5 square pyramid, edges with three equivalent S(2)Ce5 square pyramids, faces with two equivalent S(1)Ce6 octahedra,  a faceface with one S(2)Ce5 square pyramid, and faces with two equivalent S(3)Ce5 square pyramids. The corner-sharing octahedral tilt angles range from 18-49°. In the second S site, S(2) is bonded to one Ce(2), two equivalent Ce(1), and two equivalent Ce(3) atoms to form SCe5 square pyramids that share corners with five equivalent S(1)Ce6 octahedra, corners with four equivalent S(2)Ce5 square pyramids, corners with four equivalent S(3)Ce5 square pyramids, edges with three equivalent S(1)Ce6 octahedra,  an edgeedge with one S(2)Ce5 square pyramid, edges with four equivalent S(3)Ce5 square pyramids,  a faceface with one S(1)Ce6 octahedra, and  a faceface with one S(2)Ce5 square pyramid. The corner-sharing octahedral tilt angles range from 22-49°. In the third S site, S(3) is bonded to one Ce(2), one Ce(3), and three equivalent Ce(1) atoms to form distorted SCe5 square pyramids that share corners with seven equivalent S(1)Ce6 octahedra, corners with four equivalent S(2)Ce5 square pyramids, corners with five equivalent S(3)Ce5 square pyramids,  an edgeedge with one S(1)Ce6 octahedra, edges with four equivalent S(2)Ce5 square pyramids, faces with two equivalent S(1)Ce6 octahedra, and  a faceface with one S(3)Ce5 square pyramid. The corner-sharing octahedral tilt angles range from 12-54°. is represented by the CIF file [CIF]
data_Ce2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.141
_cell_length_b   8.527
_cell_length_c   8.527
_cell_angle_alpha   90.000
_cell_angle_beta   54.710
_cell_angle_gamma   54.710
_symmetry_Int_Tables_number   1
_cell_volume   928.392
_cell_formula_units_Z   8
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  0.995  0.395  0.251  1.0
  Ce  Ce1  1  0.086  0.622  0.372  1.0
  Ce  Ce2  1  0.167  0.250  0.630  1.0
  Ce  Ce3  1  0.248  0.878  0.128  1.0
  Ce  Ce4  1  0.338  0.380  0.249  1.0
  Ce  Ce5  1  0.338  0.105  0.737  1.0
  Ce  Ce6  1  0.167  0.750  0.870  1.0
  Ce  Ce7  1  0.495  0.263  0.620  1.0
  Ce  Ce8  1  0.586  0.872  0.122  1.0
  Ce  Ce9  1  0.667  0.370  0.250  1.0
  Ce  Ce10  1  0.667  0.130  0.750  1.0
  Ce  Ce11  1  0.495  0.751  0.895  1.0
  Ce  Ce12  1  0.748  0.628  0.378  1.0
  Ce  Ce13  1  0.838  0.237  0.605  1.0
  Ce  Ce14  1  0.995  0.120  0.763  1.0
  Ce  Ce15  1  0.838  0.749  0.880  1.0
  S  S16  1  0.051  1.000  0.351  1.0
  S  S17  1  0.125  0.488  0.993  1.0
  S  S18  1  0.051  0.349  0.498  1.0
  S  S19  1  0.283  0.151  0.149  1.0
  S  S20  1  0.283  0.500  0.002  1.0
  S  S21  1  0.208  0.012  0.869  1.0
  S  S22  1  0.125  0.636  0.631  1.0
  S  S23  1  0.384  0.005  0.344  1.0
  S  S24  1  0.208  0.864  0.507  1.0
  S  S25  1  0.449  0.497  0.995  1.0
  S  S26  1  0.384  0.342  0.503  1.0
  S  S27  1  0.625  0.131  0.136  1.0
  S  S28  1  0.625  0.493  0.988  1.0
  S  S29  1  0.551  0.998  0.849  1.0
  S  S30  1  0.449  0.656  0.658  1.0
  S  S31  1  0.708  0.007  0.364  1.0
  S  S32  1  0.551  0.851  0.500  1.0
  S  S33  1  0.783  0.502  0.000  1.0
  S  S34  1  0.708  0.369  0.512  1.0
  S  S35  1  0.949  0.158  0.156  1.0
  S  S36  1  0.949  0.495  0.997  1.0
  S  S37  1  0.884  0.003  0.842  1.0
  S  S38  1  0.783  0.649  0.651  1.0
  S  S39  1  0.884  0.844  0.505  1.0
[/CIF]
.