The material structure described by Ce4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 1-coordinate geometry to one S(1), one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the third Ce site, Ce(3) is bonded in a 1-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), and two equivalent Cl(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ce(1) and four equivalent Ce(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and two equivalent Ce(3) atoms. In the third S site, S(3) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form distorted SCe4 trigonal pyramids that share corners with two equivalent O(1)Ce4 tetrahedra, corners with eight equivalent Cl(1)Ce4 trigonal pyramids, and  an edgeedge with one O(1)Ce4 tetrahedra. O(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form OCe4 tetrahedra that share corners with two equivalent S(3)Ce4 trigonal pyramids, corners with four equivalent Cl(1)Ce4 trigonal pyramids,  an edgeedge with one S(3)Ce4 trigonal pyramid, and edges with two equivalent Cl(1)Ce4 trigonal pyramids. Cl(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form distorted ClCe4 trigonal pyramids that share corners with two equivalent O(1)Ce4 tetrahedra, corners with four equivalent S(3)Ce4 trigonal pyramids, corners with four equivalent Cl(1)Ce4 trigonal pyramids, and  an edgeedge with one O(1)Ce4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4S4Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.219
_cell_length_b   9.219
_cell_length_c   6.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.608
_symmetry_Int_Tables_number   1
_cell_volume   510.422
_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  0.324  0.676  0.713  1.0
  Ce  Ce1  1  0.676  0.324  0.213  1.0
  Ce  Ce2  1  0.197  0.803  0.263  1.0
  Ce  Ce3  1  0.188  0.393  0.244  1.0
  Ce  Ce4  1  0.607  0.812  0.244  1.0
  Ce  Ce5  1  0.803  0.197  0.763  1.0
  Ce  Ce6  1  0.812  0.607  0.744  1.0
  Ce  Ce7  1  0.393  0.188  0.744  1.0
  S  S8  1  0.464  0.536  0.969  1.0
  S  S9  1  0.468  0.944  0.974  1.0
  S  S10  1  0.056  0.532  0.974  1.0
  S  S11  1  0.536  0.464  0.469  1.0
  S  S12  1  0.532  0.056  0.474  1.0
  S  S13  1  0.944  0.468  0.474  1.0
  S  S14  1  0.134  0.866  0.639  1.0
  S  S15  1  0.866  0.134  0.139  1.0
  Cl  Cl16  1  0.132  0.263  0.639  1.0
  Cl  Cl17  1  0.737  0.868  0.639  1.0
  Cl  Cl18  1  0.868  0.737  0.139  1.0
  Cl  Cl19  1  0.263  0.132  0.139  1.0
  O  O20  1  0.334  0.666  0.365  1.0
  O  O21  1  0.666  0.334  0.865  1.0
[/CIF]
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The material structure described by Ce4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 1-coordinate geometry to one S(1), one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to one S(3), four equivalent S(2), one O(1), and two equivalent Cl(1) atoms. In the third Ce site, Ce(3) is bonded in a 1-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), one O(1), and two equivalent Cl(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ce(1) and four equivalent Ce(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and two equivalent Ce(3) atoms. In the third S site, S(3) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form distorted SCe4 trigonal pyramids that share corners with two equivalent O(1)Ce4 tetrahedra, corners with eight equivalent Cl(1)Ce4 trigonal pyramids, and  an edgeedge with one O(1)Ce4 tetrahedra. O(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form OCe4 tetrahedra that share corners with two equivalent S(3)Ce4 trigonal pyramids, corners with four equivalent Cl(1)Ce4 trigonal pyramids,  an edgeedge with one S(3)Ce4 trigonal pyramid, and edges with two equivalent Cl(1)Ce4 trigonal pyramids. Cl(1) is bonded to one Ce(1), one Ce(2), and two equivalent Ce(3) atoms to form distorted ClCe4 trigonal pyramids that share corners with two equivalent O(1)Ce4 tetrahedra, corners with four equivalent S(3)Ce4 trigonal pyramids, corners with four equivalent Cl(1)Ce4 trigonal pyramids, and  an edgeedge with one O(1)Ce4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4S4Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.219
_cell_length_b   9.219
_cell_length_c   6.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.608
_symmetry_Int_Tables_number   1
_cell_volume   510.422
_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  0.324  0.676  0.713  1.0
  Ce  Ce1  1  0.676  0.324  0.213  1.0
  Ce  Ce2  1  0.197  0.803  0.263  1.0
  Ce  Ce3  1  0.188  0.393  0.244  1.0
  Ce  Ce4  1  0.607  0.812  0.244  1.0
  Ce  Ce5  1  0.803  0.197  0.763  1.0
  Ce  Ce6  1  0.812  0.607  0.744  1.0
  Ce  Ce7  1  0.393  0.188  0.744  1.0
  S  S8  1  0.464  0.536  0.969  1.0
  S  S9  1  0.468  0.944  0.974  1.0
  S  S10  1  0.056  0.532  0.974  1.0
  S  S11  1  0.536  0.464  0.469  1.0
  S  S12  1  0.532  0.056  0.474  1.0
  S  S13  1  0.944  0.468  0.474  1.0
  S  S14  1  0.134  0.866  0.639  1.0
  S  S15  1  0.866  0.134  0.139  1.0
  Cl  Cl16  1  0.132  0.263  0.639  1.0
  Cl  Cl17  1  0.737  0.868  0.639  1.0
  Cl  Cl18  1  0.868  0.737  0.139  1.0
  Cl  Cl19  1  0.263  0.132  0.139  1.0
  O  O20  1  0.334  0.666  0.365  1.0
  O  O21  1  0.666  0.334  0.865  1.0
[/CIF]
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