The structure described by Ce3AsS3 crystallizes in the cubic P2_13 space group. Ce(1) is bonded to two equivalent As(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of distorted edge, face, and corner-sharing CeAs2S6 hexagonal bipyramids. As(1) is bonded to six equivalent Ce(1) atoms to form distorted AsCe6 octahedra that share corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with three equivalent S(3)Ce6 octahedra, corners with six equivalent As(1)Ce6 octahedra, edges with three equivalent S(1)Ce6 octahedra, edges with three equivalent S(3)Ce6 octahedra,  a faceface with one S(1)Ce6 octahedra,  a faceface with one S(3)Ce6 octahedra, and faces with three equivalent S(2)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded to six equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent As(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with three equivalent S(3)Ce6 octahedra, corners with six equivalent S(1)Ce6 octahedra, edges with three equivalent As(1)Ce6 octahedra, edges with three equivalent S(2)Ce6 octahedra,  a faceface with one As(1)Ce6 octahedra,  a faceface with one S(2)Ce6 octahedra, and faces with three equivalent S(3)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second S site, S(2) is bonded to six equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent As(1)Ce6 octahedra, corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(3)Ce6 octahedra, corners with six equivalent S(2)Ce6 octahedra, edges with three equivalent S(1)Ce6 octahedra, edges with three equivalent S(3)Ce6 octahedra,  a faceface with one S(1)Ce6 octahedra,  a faceface with one S(3)Ce6 octahedra, and faces with three equivalent As(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-49°. In the third S site, S(3) is bonded to six equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent As(1)Ce6 octahedra, corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with six equivalent S(3)Ce6 octahedra, edges with three equivalent As(1)Ce6 octahedra, edges with three equivalent S(2)Ce6 octahedra,  a faceface with one As(1)Ce6 octahedra,  a faceface with one S(2)Ce6 octahedra, and faces with three equivalent S(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF card [CIF]
data_Ce3AsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.628
_cell_length_b   8.628
_cell_length_c   8.628
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   642.343
_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  0.625  0.498  0.251  1.0
  Ce  Ce1  1  0.249  0.375  0.998  1.0
  Ce  Ce2  1  0.998  0.249  0.375  1.0
  Ce  Ce3  1  0.375  0.998  0.249  1.0
  Ce  Ce4  1  0.749  0.125  0.002  1.0
  Ce  Ce5  1  0.125  0.002  0.749  1.0
  Ce  Ce6  1  0.498  0.251  0.625  1.0
  Ce  Ce7  1  0.751  0.875  0.502  1.0
  Ce  Ce8  1  0.502  0.751  0.875  1.0
  Ce  Ce9  1  0.875  0.502  0.751  1.0
  Ce  Ce10  1  0.251  0.625  0.498  1.0
  Ce  Ce11  1  0.002  0.749  0.125  1.0
  As  As12  1  0.326  0.326  0.326  1.0
  As  As13  1  0.826  0.174  0.674  1.0
  As  As14  1  0.674  0.826  0.174  1.0
  As  As15  1  0.174  0.674  0.826  1.0
  S  S16  1  0.574  0.426  0.926  1.0
  S  S17  1  0.175  0.325  0.675  1.0
  S  S18  1  0.925  0.425  0.075  1.0
  S  S19  1  0.074  0.074  0.074  1.0
  S  S20  1  0.425  0.075  0.925  1.0
  S  S21  1  0.075  0.925  0.425  1.0
  S  S22  1  0.675  0.175  0.325  1.0
  S  S23  1  0.426  0.926  0.574  1.0
  S  S24  1  0.575  0.575  0.575  1.0
  S  S25  1  0.926  0.574  0.426  1.0
  S  S26  1  0.325  0.675  0.175  1.0
  S  S27  1  0.825  0.825  0.825  1.0
[/CIF]
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The structure described by Ce3AsS3 crystallizes in the cubic P2_13 space group. Ce(1) is bonded to two equivalent As(1), two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of distorted edge, face, and corner-sharing CeAs2S6 hexagonal bipyramids. As(1) is bonded to six equivalent Ce(1) atoms to form distorted AsCe6 octahedra that share corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with three equivalent S(3)Ce6 octahedra, corners with six equivalent As(1)Ce6 octahedra, edges with three equivalent S(1)Ce6 octahedra, edges with three equivalent S(3)Ce6 octahedra,  a faceface with one S(1)Ce6 octahedra,  a faceface with one S(3)Ce6 octahedra, and faces with three equivalent S(2)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded to six equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent As(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with three equivalent S(3)Ce6 octahedra, corners with six equivalent S(1)Ce6 octahedra, edges with three equivalent As(1)Ce6 octahedra, edges with three equivalent S(2)Ce6 octahedra,  a faceface with one As(1)Ce6 octahedra,  a faceface with one S(2)Ce6 octahedra, and faces with three equivalent S(3)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. In the second S site, S(2) is bonded to six equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent As(1)Ce6 octahedra, corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(3)Ce6 octahedra, corners with six equivalent S(2)Ce6 octahedra, edges with three equivalent S(1)Ce6 octahedra, edges with three equivalent S(3)Ce6 octahedra,  a faceface with one S(1)Ce6 octahedra,  a faceface with one S(3)Ce6 octahedra, and faces with three equivalent As(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-49°. In the third S site, S(3) is bonded to six equivalent Ce(1) atoms to form distorted SCe6 octahedra that share corners with three equivalent As(1)Ce6 octahedra, corners with three equivalent S(1)Ce6 octahedra, corners with three equivalent S(2)Ce6 octahedra, corners with six equivalent S(3)Ce6 octahedra, edges with three equivalent As(1)Ce6 octahedra, edges with three equivalent S(2)Ce6 octahedra,  a faceface with one As(1)Ce6 octahedra,  a faceface with one S(2)Ce6 octahedra, and faces with three equivalent S(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 17-50°. is represented by the CIF card [CIF]
data_Ce3AsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.628
_cell_length_b   8.628
_cell_length_c   8.628
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   642.343
_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  0.625  0.498  0.251  1.0
  Ce  Ce1  1  0.249  0.375  0.998  1.0
  Ce  Ce2  1  0.998  0.249  0.375  1.0
  Ce  Ce3  1  0.375  0.998  0.249  1.0
  Ce  Ce4  1  0.749  0.125  0.002  1.0
  Ce  Ce5  1  0.125  0.002  0.749  1.0
  Ce  Ce6  1  0.498  0.251  0.625  1.0
  Ce  Ce7  1  0.751  0.875  0.502  1.0
  Ce  Ce8  1  0.502  0.751  0.875  1.0
  Ce  Ce9  1  0.875  0.502  0.751  1.0
  Ce  Ce10  1  0.251  0.625  0.498  1.0
  Ce  Ce11  1  0.002  0.749  0.125  1.0
  As  As12  1  0.326  0.326  0.326  1.0
  As  As13  1  0.826  0.174  0.674  1.0
  As  As14  1  0.674  0.826  0.174  1.0
  As  As15  1  0.174  0.674  0.826  1.0
  S  S16  1  0.574  0.426  0.926  1.0
  S  S17  1  0.175  0.325  0.675  1.0
  S  S18  1  0.925  0.425  0.075  1.0
  S  S19  1  0.074  0.074  0.074  1.0
  S  S20  1  0.425  0.075  0.925  1.0
  S  S21  1  0.075  0.925  0.425  1.0
  S  S22  1  0.675  0.175  0.325  1.0
  S  S23  1  0.426  0.926  0.574  1.0
  S  S24  1  0.575  0.575  0.575  1.0
  S  S25  1  0.926  0.574  0.426  1.0
  S  S26  1  0.325  0.675  0.175  1.0
  S  S27  1  0.825  0.825  0.825  1.0
[/CIF]
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