The material described by La4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent La sites. In the first La site, La(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 La site, La(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 La site, La(3) is bonded in a 8-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 La(1) and four equivalent La(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent La(3) atoms. In the third S site, S(3) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form distorted SLa4 trigonal pyramids that share corners with two equivalent O(1)La4 tetrahedra, corners with eight equivalent Cl(1)La4 trigonal pyramids, and  an edgeedge with one O(1)La4 tetrahedra. O(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form OLa4 tetrahedra that share corners with two equivalent S(3)La4 trigonal pyramids, corners with four equivalent Cl(1)La4 trigonal pyramids,  an edgeedge with one S(3)La4 trigonal pyramid, and edges with two equivalent Cl(1)La4 trigonal pyramids. Cl(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form distorted ClLa4 trigonal pyramids that share corners with two equivalent O(1)La4 tetrahedra, corners with four equivalent S(3)La4 trigonal pyramids, corners with four equivalent Cl(1)La4 trigonal pyramids, and  an edgeedge with one O(1)La4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4S4Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.413
_cell_length_b   9.413
_cell_length_c   7.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.600
_symmetry_Int_Tables_number   1
_cell_volume   540.743
_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
  La  La0  1  0.675  0.325  0.786  1.0
  La  La1  1  0.325  0.675  0.286  1.0
  La  La2  1  0.805  0.195  0.235  1.0
  La  La3  1  0.391  0.189  0.258  1.0
  La  La4  1  0.811  0.609  0.258  1.0
  La  La5  1  0.195  0.805  0.735  1.0
  La  La6  1  0.609  0.811  0.758  1.0
  La  La7  1  0.189  0.391  0.758  1.0
  S  S8  1  0.536  0.464  0.529  1.0
  S  S9  1  0.942  0.467  0.526  1.0
  S  S10  1  0.533  0.058  0.526  1.0
  S  S11  1  0.464  0.536  0.029  1.0
  S  S12  1  0.058  0.533  0.026  1.0
  S  S13  1  0.467  0.942  0.026  1.0
  S  S14  1  0.864  0.136  0.860  1.0
  S  S15  1  0.136  0.864  0.360  1.0
  Cl  Cl16  1  0.266  0.133  0.859  1.0
  Cl  Cl17  1  0.867  0.734  0.859  1.0
  Cl  Cl18  1  0.734  0.867  0.359  1.0
  Cl  Cl19  1  0.133  0.266  0.359  1.0
  O  O20  1  0.667  0.333  0.134  1.0
  O  O21  1  0.333  0.667  0.634  1.0
[/CIF]
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The material described by La4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent La sites. In the first La site, La(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 La site, La(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 La site, La(3) is bonded in a 8-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 La(1) and four equivalent La(3) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent La(3) atoms. In the third S site, S(3) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form distorted SLa4 trigonal pyramids that share corners with two equivalent O(1)La4 tetrahedra, corners with eight equivalent Cl(1)La4 trigonal pyramids, and  an edgeedge with one O(1)La4 tetrahedra. O(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form OLa4 tetrahedra that share corners with two equivalent S(3)La4 trigonal pyramids, corners with four equivalent Cl(1)La4 trigonal pyramids,  an edgeedge with one S(3)La4 trigonal pyramid, and edges with two equivalent Cl(1)La4 trigonal pyramids. Cl(1) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form distorted ClLa4 trigonal pyramids that share corners with two equivalent O(1)La4 tetrahedra, corners with four equivalent S(3)La4 trigonal pyramids, corners with four equivalent Cl(1)La4 trigonal pyramids, and  an edgeedge with one O(1)La4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4S4Cl2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.413
_cell_length_b   9.413
_cell_length_c   7.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.600
_symmetry_Int_Tables_number   1
_cell_volume   540.743
_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
  La  La0  1  0.675  0.325  0.786  1.0
  La  La1  1  0.325  0.675  0.286  1.0
  La  La2  1  0.805  0.195  0.235  1.0
  La  La3  1  0.391  0.189  0.258  1.0
  La  La4  1  0.811  0.609  0.258  1.0
  La  La5  1  0.195  0.805  0.735  1.0
  La  La6  1  0.609  0.811  0.758  1.0
  La  La7  1  0.189  0.391  0.758  1.0
  S  S8  1  0.536  0.464  0.529  1.0
  S  S9  1  0.942  0.467  0.526  1.0
  S  S10  1  0.533  0.058  0.526  1.0
  S  S11  1  0.464  0.536  0.029  1.0
  S  S12  1  0.058  0.533  0.026  1.0
  S  S13  1  0.467  0.942  0.026  1.0
  S  S14  1  0.864  0.136  0.860  1.0
  S  S15  1  0.136  0.864  0.360  1.0
  Cl  Cl16  1  0.266  0.133  0.859  1.0
  Cl  Cl17  1  0.867  0.734  0.859  1.0
  Cl  Cl18  1  0.734  0.867  0.359  1.0
  Cl  Cl19  1  0.133  0.266  0.359  1.0
  O  O20  1  0.667  0.333  0.134  1.0
  O  O21  1  0.333  0.667  0.634  1.0
[/CIF]
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