data_Ce4S4Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4S4Cl2O
_chemical_formula_sum   'Ce8 S8 Cl4 O2'
_cell_volume   510.42
_cell_formula_units_Z   2
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  0.57  0.82  0.01  1.0
  Ce  Ce1  1  0.57  0.18  0.49  1.0
  Ce  Ce2  1  0.57  0.86  0.14  1.0
  Ce  Ce3  1  0.48  0.64  0.28  1.0
  Ce  Ce4  1  0.65  0.64  0.28  1.0
  Ce  Ce5  1  0.57  0.14  0.65  1.0
  Ce  Ce6  1  0.65  0.36  0.79  1.0
  Ce  Ce7  1  0.48  0.36  0.79  1.0
  S  S8  1  0.57  0.57  0.22  1.0
  S  S9  1  0.69  0.81  0.18  1.0
  S  S10  1  0.45  0.81  0.18  1.0
  S  S11  1  0.57  0.43  0.71  1.0
  S  S12  1  0.45  0.19  0.67  1.0
  S  S13  1  0.69  0.19  0.67  1.0
  S  S14  1  0.57  0.86  0.52  1.0
  S  S15  1  0.57  0.14  0.01  1.0
  Cl  Cl16  1  0.33  0.05  0.52  1.0
  Cl  Cl17  1  0.8  0.05  0.52  1.0
  Cl  Cl18  1  0.8  0.95  0.0  1.0
  Cl  Cl19  1  0.33  0.95  0.0  1.0
  O  O20  1  0.57  0.66  0.43  1.0
  O  O21  1  0.57  0.34  0.94  1.0

data_Ce4S4Cl2O
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.98
_cell_length_b   9.13
_cell_length_c   9.22
_cell_angle_alpha   119.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4S4Cl2O
_chemical_formula_sum   'Ce8 S8 Cl4 O2'
_cell_volume   510.42
_cell_formula_units_Z   2
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  0.01  0.18  0.75  1.0
  Ce  Ce1  1  0.14  0.14  0.71  1.0
  Ce  Ce2  1  0.28  0.36  0.02  1.0
  Ce  Ce3  1  0.28  0.36  0.84  1.0
  Ce  Ce4  1  0.49  0.82  0.39  1.0
  Ce  Ce5  1  0.65  0.86  0.42  1.0
  Ce  Ce6  1  0.79  0.64  0.12  1.0
  Ce  Ce7  1  0.79  0.64  0.29  1.0
  S  S8  1  0.01  0.86  0.42  1.0
  S  S9  1  0.18  0.19  0.63  1.0
  S  S10  1  0.18  0.19  0.88  1.0
  S  S11  1  0.22  0.43  0.99  1.0
  S  S12  1  0.52  0.14  0.71  1.0
  S  S13  1  0.67  0.81  0.26  1.0
  S  S14  1  0.67  0.81  0.5  1.0
  S  S15  1  0.71  0.57  0.14  1.0
  Cl  Cl16  1  0.0  0.05  0.38  1.0
  Cl  Cl17  1  0.0  0.05  0.85  1.0
  Cl  Cl18  1  0.52  0.95  0.28  1.0
  Cl  Cl19  1  0.52  0.95  0.76  1.0
  O  O20  1  0.43  0.34  0.9  1.0
  O  O21  1  0.94  0.66  0.23  1.0

Ce Ce Ce Ce Ce Ce Ce Ce S S S S S S S S Cl Cl Cl Cl O O
Ce Ce Ce Ce Ce Ce Ce Ce S S S S S S S S Cl Cl Cl Cl O O 0 2 o o o 0 9 o o o 0 18 o o o 1 5 o o o 1 12 o o o 1 16 o o o 2 10 o o o 2 9 o o o 2 18 o o o 3 8 o o o 3 20 o o o 4 8 o o o 4 9 o o o 4 20 o o o 5 13 o o o 5 12 o o o 6 21 o o o 6 11 o o o 7 11 o o o 7 12 o o o 7 21 o o o 9 18 o o o 10 19 o o o 12 16 o o o 13 17 o o o 14 20 o o o 14 17 o + o 15 19 o - o 15 21 o o - 
Ce4S4OCl2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Ce4S4OCl2 clusters. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to one Ce(3), one S(2), and one Cl(3) atom. The Ce(1)-Ce(3) bond length is 1.00 Å. The Ce(1)-S(2) bond length is 1.69 Å. The Ce(1)-Cl(3) bond length is 1.88 Å. In the second Ce site, Ce(3) is bonded in a 3-coordinate geometry to one Ce(1), one S(2), and one S(3) atom. The Ce(3)-S(2) bond length is 1.41 Å. The Ce(3)-S(3) bond length is 1.02 Å. In the third Ce site, Ce(4) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one O(1) atom. The Ce(4)-S(1) bond length is 1.29 Å. The Ce(4)-S(2) bond length is 1.89 Å. The Ce(4)-S(3) bond length is 1.90 Å. The Ce(4)-O(1) bond length is 1.28 Å. In the fourth Ce site, Ce(5) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one O(1) atom. The Ce(5)-S(1) bond length is 0.83 Å. The Ce(5)-S(2) bond length is 1.60 Å. The Ce(5)-O(1) bond length is 1.43 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ce(4) and one Ce(5) atom. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(3), one Ce(4), one Ce(5), and one Cl(3) atom. The S(2)-Cl(3) bond length is 1.71 Å. In the third S site, S(3) is bonded in a single-bond geometry to one Ce(3) and one Ce(4) atom. In the fourth S site, S(7) is bonded in a distorted water-like geometry to one O(1) and one Cl(2) atom. The S(7)-O(1) bond length is 1.88 Å. The S(7)-Cl(2) bond length is 1.98 Å. O(1) is bonded in a 3-coordinate geometry to one Ce(4), one Ce(5), and one S(7) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to one S(7) atom. In the second Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Ce(1) and one S(2) atom.