The material described by Ce4S3O4 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to one S(2), four equivalent S(1), one O(1), and two equivalent O(2) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ce(2) and four equivalent Ce(1) atoms. In the second S site, S(2) is bonded to two equivalent Ce(1) and four equivalent Ce(2) atoms to form SCe6 octahedra that share corners with four equivalent O(2)Ce4 tetrahedra, edges with two equivalent S(2)Ce6 octahedra, and edges with four equivalent O(2)Ce4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form distorted OCe4 tetrahedra that share corners with two equivalent S(2)Ce6 octahedra, corners with two equivalent O(2)Ce4 tetrahedra, edges with two equivalent S(2)Ce6 octahedra, and  an edgeedge with one O(2)Ce4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF card [CIF]
data_Ce4S3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   6.845
_cell_length_c   14.745
_cell_angle_alpha   89.997
_cell_angle_beta   90.003
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   398.717
_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  0.500  0.293  0.658  1.0
  Ce  Ce1  1  0.500  0.707  0.342  1.0
  Ce  Ce2  1  0.500  0.793  0.842  1.0
  Ce  Ce3  1  0.500  0.207  0.159  1.0
  Ce  Ce4  1  0.000  0.218  0.923  1.0
  Ce  Ce5  1  1.000  0.782  0.077  1.0
  Ce  Ce6  1  1.000  0.718  0.577  1.0
  Ce  Ce7  1  0.000  0.282  0.423  1.0
  S  S8  1  1.000  0.006  0.281  1.0
  S  S9  1  0.000  0.994  0.719  1.0
  S  S10  1  1.000  0.506  0.220  1.0
  S  S11  1  0.000  0.494  0.780  1.0
  S  S12  1  0.500  1.000  0.500  1.0
  S  S13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.500  0.119  0.877  1.0
  O  O15  1  0.500  0.881  0.123  1.0
  O  O16  1  0.500  0.619  0.623  1.0
  O  O17  1  0.500  0.381  0.377  1.0
  O  O18  1  1.000  0.361  0.572  1.0
  O  O19  1  0.000  0.639  0.428  1.0
  O  O20  1  0.000  0.861  0.928  1.0
  O  O21  1  1.000  0.139  0.072  1.0
[/CIF]
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The material described by Ce4S3O4 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 3-coordinate geometry to one S(2), four equivalent S(1), one O(1), and two equivalent O(2) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one S(1), two equivalent S(2), two equivalent O(1), and two equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ce(2) and four equivalent Ce(1) atoms. In the second S site, S(2) is bonded to two equivalent Ce(1) and four equivalent Ce(2) atoms to form SCe6 octahedra that share corners with four equivalent O(2)Ce4 tetrahedra, edges with two equivalent S(2)Ce6 octahedra, and edges with four equivalent O(2)Ce4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form distorted OCe4 tetrahedra that share corners with two equivalent S(2)Ce6 octahedra, corners with two equivalent O(2)Ce4 tetrahedra, edges with two equivalent S(2)Ce6 octahedra, and  an edgeedge with one O(2)Ce4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF card [CIF]
data_Ce4S3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   6.845
_cell_length_c   14.745
_cell_angle_alpha   89.997
_cell_angle_beta   90.003
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   398.717
_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  0.500  0.293  0.658  1.0
  Ce  Ce1  1  0.500  0.707  0.342  1.0
  Ce  Ce2  1  0.500  0.793  0.842  1.0
  Ce  Ce3  1  0.500  0.207  0.159  1.0
  Ce  Ce4  1  0.000  0.218  0.923  1.0
  Ce  Ce5  1  1.000  0.782  0.077  1.0
  Ce  Ce6  1  1.000  0.718  0.577  1.0
  Ce  Ce7  1  0.000  0.282  0.423  1.0
  S  S8  1  1.000  0.006  0.281  1.0
  S  S9  1  0.000  0.994  0.719  1.0
  S  S10  1  1.000  0.506  0.220  1.0
  S  S11  1  0.000  0.494  0.780  1.0
  S  S12  1  0.500  1.000  0.500  1.0
  S  S13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.500  0.119  0.877  1.0
  O  O15  1  0.500  0.881  0.123  1.0
  O  O16  1  0.500  0.619  0.623  1.0
  O  O17  1  0.500  0.381  0.377  1.0
  O  O18  1  1.000  0.361  0.572  1.0
  O  O19  1  0.000  0.639  0.428  1.0
  O  O20  1  0.000  0.861  0.928  1.0
  O  O21  1  1.000  0.139  0.072  1.0
[/CIF]
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