data_Ce3AsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3AsS3
_chemical_formula_sum   'Ce12 As4 S12'
_cell_volume   642.34
_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  0.39  0.3  0.16  1.0
  Ce  Ce1  1  0.15  0.24  0.61  1.0
  Ce  Ce2  1  0.61  0.15  0.24  1.0
  Ce  Ce3  1  0.24  0.61  0.15  1.0
  Ce  Ce4  1  0.47  0.08  0.01  1.0
  Ce  Ce5  1  0.08  0.01  0.47  1.0
  Ce  Ce6  1  0.3  0.16  0.39  1.0
  Ce  Ce7  1  0.48  0.55  0.33  1.0
  Ce  Ce8  1  0.33  0.48  0.55  1.0
  Ce  Ce9  1  0.55  0.33  0.48  1.0
  Ce  Ce10  1  0.16  0.39  0.3  1.0
  Ce  Ce11  1  0.01  0.47  0.08  1.0
  As  As12  1  0.81  0.81  0.81  1.0
  As  As13  1  0.13  0.5  0.81  1.0
  As  As14  1  0.81  0.13  0.5  1.0
  As  As15  1  0.5  0.81  0.13  1.0
  S  S16  1  0.95  0.68  0.99  1.0
  S  S17  1  0.51  0.8  0.83  1.0
  S  S18  1  0.98  0.67  0.65  1.0
  S  S19  1  0.64  0.64  0.64  1.0
  S  S20  1  0.67  0.65  0.98  1.0
  S  S21  1  0.65  0.98  0.67  1.0
  S  S22  1  0.83  0.51  0.8  1.0
  S  S23  1  0.68  0.99  0.95  1.0
  S  S24  1  0.96  0.96  0.96  1.0
  S  S25  1  0.99  0.95  0.68  1.0
  S  S26  1  0.8  0.83  0.51  1.0
  S  S27  1  0.12  0.12  0.12  1.0

data_Ce3AsS3
_symmetry_space_group_name_H-M   R3
_cell_length_a   12.2
_cell_length_b   12.2
_cell_length_c   14.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ce3AsS3
_chemical_formula_sum   'Ce36 As12 S36'
_cell_volume   1927.03
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.02  0.89  0.28  1.0
  Ce  Ce1  9  0.02  0.12  0.45  1.0
  Ce  Ce2  9  0.15  0.39  0.0  1.0
  Ce  Ce3  9  0.16  0.78  0.85  1.0
  As  As4  9  0.02  0.35  0.48  1.0
  As  As5  3  0.0  0.0  0.81  1.0
  S  S6  9  0.08  0.88  0.87  1.0
  S  S7  9  0.09  0.2  0.71  1.0
  S  S8  9  0.22  0.76  0.43  1.0
  S  S9  3  0.0  0.0  0.12  1.0
  S  S10  3  0.0  0.0  0.64  1.0
  S  S11  3  0.0  0.0  0.96  1.0

Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce As As As As S S S S S S S S S S S S
Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce As As As As S S S S S S S S S S S S 0 27 o o o 0 6 o o o 0 10 o o o 0 4 o o o 0 2 o o o 0 7 o o o 0 3 o o o 1 5 o o o 1 25 - - o 1 13 o o o 1 6 o o o 1 10 o o o 1 8 o o o 2 4 o o o 2 9 o o o 2 6 o o o 2 23 o - - 2 14 o o o 3 11 o o o 3 10 o o o 3 16 - o - 3 7 o o o 3 15 o o o 4 23 o - - 4 15 o - o 5 25 - - o 5 14 - o o 5 6 o o o 6 27 o o o 6 10 o o o 6 9 o o o 7 8 o o o 7 9 o o o 7 15 o o o 8 10 o o o 8 13 o o o 8 9 o o o 9 14 o o o 10 27 o o o 10 11 o o o 11 16 - o - 11 13 o o - 12 19 o o o 12 20 o o o 12 17 o o o 12 26 o o o 12 21 o o o 12 23 o o o 12 22 o o o 12 18 o o o 12 16 o o o 12 25 o o o 12 24 o o o 13 22 - o o 13 18 - o o 13 16 - o o 14 26 o - o 14 21 o - o 14 25 o - o 15 20 o o - 15 17 o o - 15 23 o o - 16 22 o o o 16 20 o o o 16 24 o o o 17 19 o o o 17 20 o o o 17 21 o o o 17 23 o o o 18 22 o o o 18 26 o o o 18 25 o o o 18 19 o o o 19 22 o o o 19 26 o o o 19 21 o o o 19 20 o o o 20 22 o o o 21 26 o o o 21 23 o o o 23 24 o o o 24 25 o o o 24 27 + + + 25 26 o o o 
Ce3AsS3 crystallizes in the trigonal R3 space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 1-coordinate geometry to one Ce(4) and one S(6) atom. The Ce(1)-Ce(4) bond length is 2.70 Å. The Ce(1)-S(6) bond length is 2.86 Å. In the second Ce site, Ce(2) is bonded in a 2-coordinate geometry to one Ce(4), two equivalent As(2), and one S(1) atom. The Ce(2)-Ce(4) bond length is 2.60 Å. There is one shorter (2.83 Å) and one longer (3.23 Å) Ce(2)-As(2) bond length. The Ce(2)-S(1) bond length is 2.89 Å. In the third Ce site, Ce(3) is bonded in a 1-coordinate geometry to one As(2), one S(1), one S(2), and one S(6) atom. The Ce(3)-As(2) bond length is 2.49 Å. The Ce(3)-S(1) bond length is 2.02 Å. The Ce(3)-S(2) bond length is 2.88 Å. The Ce(3)-S(6) bond length is 3.16 Å. In the fourth Ce site, Ce(4) is bonded in a 7-coordinate geometry to one Ce(1), one Ce(2), two equivalent Ce(4), one As(2), one S(3), and one S(4) atom. Both Ce(4)-Ce(4) bond lengths are 2.42 Å. The Ce(4)-As(2) bond length is 2.83 Å. The Ce(4)-S(3) bond length is 3.51 Å. The Ce(4)-S(4) bond length is 3.11 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 11-coordinate geometry to one S(4), one S(5), three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. The As(1)-S(4) bond length is 2.64 Å. The As(1)-S(5) bond length is 2.19 Å. All As(1)-S(1) bond lengths are 2.26 Å. All As(1)-S(2) bond lengths are 2.62 Å. All As(1)-S(3) bond lengths are 2.40 Å. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Ce(3), one Ce(4), two equivalent Ce(2), one S(1), one S(2), and one S(3) atom. The As(2)-S(1) bond length is 2.64 Å. The As(2)-S(2) bond length is 2.62 Å. The As(2)-S(3) bond length is 2.40 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to one Ce(2), one Ce(3), one As(1), one As(2), and one S(2) atom. The S(1)-S(2) bond length is 2.41 Å. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Ce(3), one As(1), one As(2), one S(1), one S(4), and two equivalent S(3) atoms. The S(2)-S(4) bond length is 2.41 Å. There is one shorter (2.33 Å) and one longer (2.37 Å) S(2)-S(3) bond length. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Ce(4), one As(1), one As(2), and two equivalent S(2) atoms. In the fourth S site, S(4) is bonded in a 7-coordinate geometry to three equivalent Ce(4), one As(1), and three equivalent S(2) atoms. In the fifth S site, S(5) is bonded in a distorted single-bond geometry to one As(1) and one S(6) atom. The S(5)-S(6) bond length is 2.33 Å. In the sixth S site, S(6) is bonded in a 7-coordinate geometry to three equivalent Ce(1), three equivalent Ce(3), and one S(5) atom.