The material structure described by La3CuO2S3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to two equivalent S(1), two equivalent S(3), three equivalent S(2), and one O(2) atom. In the second La site, La(2) is bonded in a 3-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), one O(1), and two equivalent O(2) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(2), and three equivalent O(1) atoms. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), and one Cu(1) atom. In the second S site, S(2) is bonded to one La(2), three equivalent La(1), and two equivalent Cu(1) atoms to form distorted SLa4Cu2 octahedra that share  a cornercorner with one O(1)La4 tetrahedra,  a cornercorner with one O(2)La4 tetrahedra, edges with four equivalent S(2)La4Cu2 octahedra, and edges with two equivalent O(2)La4 tetrahedra. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), and one Cu(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one La(2) and three equivalent La(3) atoms to form OLa4 tetrahedra that share  a cornercorner with one S(2)La4Cu2 octahedra,  a cornercorner with one O(2)La4 tetrahedra, corners with two equivalent O(1)La4 tetrahedra, edges with two equivalent O(1)La4 tetrahedra, and edges with two equivalent O(2)La4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the second O site, O(2) is bonded to one La(1), one La(3), and two equivalent La(2) atoms to form OLa4 tetrahedra that share  a cornercorner with one S(2)La4Cu2 octahedra,  a cornercorner with one O(1)La4 tetrahedra, corners with two equivalent O(2)La4 tetrahedra, edges with two equivalent S(2)La4Cu2 octahedra, and edges with two equivalent O(1)La4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_La3CuS3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   12.574
_cell_length_c   14.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   697.951
_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
  La  La0  1  0.750  0.904  0.368  1.0
  La  La1  1  0.250  0.388  0.708  1.0
  La  La2  1  0.750  0.612  0.292  1.0
  La  La3  1  0.750  0.900  0.078  1.0
  La  La4  1  0.250  0.100  0.922  1.0
  La  La5  1  0.250  0.400  0.422  1.0
  La  La6  1  0.250  0.096  0.632  1.0
  La  La7  1  0.750  0.600  0.578  1.0
  La  La8  1  0.750  0.596  0.868  1.0
  La  La9  1  0.250  0.112  0.208  1.0
  La  La10  1  0.750  0.888  0.792  1.0
  La  La11  1  0.250  0.404  0.132  1.0
  Cu  Cu12  1  0.750  0.172  0.414  1.0
  Cu  Cu13  1  0.250  0.672  0.086  1.0
  Cu  Cu14  1  0.250  0.828  0.586  1.0
  Cu  Cu15  1  0.750  0.328  0.914  1.0
  S  S16  1  0.250  0.788  0.218  1.0
  S  S17  1  0.750  0.568  0.087  1.0
  S  S18  1  0.250  0.712  0.718  1.0
  S  S19  1  0.250  0.432  0.913  1.0
  S  S20  1  0.750  0.932  0.587  1.0
  S  S21  1  0.750  0.236  0.056  1.0
  S  S22  1  0.250  0.736  0.444  1.0
  S  S23  1  0.750  0.264  0.556  1.0
  S  S24  1  0.750  0.212  0.782  1.0
  S  S25  1  0.250  0.068  0.413  1.0
  S  S26  1  0.750  0.288  0.282  1.0
  S  S27  1  0.250  0.764  0.944  1.0
  O  O28  1  0.250  0.493  0.573  1.0
  O  O29  1  0.750  0.507  0.427  1.0
  O  O30  1  0.750  0.493  0.729  1.0
  O  O31  1  0.250  0.007  0.073  1.0
  O  O32  1  0.250  0.507  0.271  1.0
  O  O33  1  0.750  0.993  0.927  1.0
  O  O34  1  0.750  0.007  0.229  1.0
  O  O35  1  0.250  0.993  0.771  1.0
[/CIF]
.
The material structure described by La3CuO2S3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to two equivalent S(1), two equivalent S(3), three equivalent S(2), and one O(2) atom. In the second La site, La(2) is bonded in a 3-coordinate geometry to one S(2), two equivalent S(1), two equivalent S(3), one O(1), and two equivalent O(2) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to two equivalent S(1), two equivalent S(3), one O(2), and three equivalent O(1) atoms. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), and one Cu(1) atom. In the second S site, S(2) is bonded to one La(2), three equivalent La(1), and two equivalent Cu(1) atoms to form distorted SLa4Cu2 octahedra that share  a cornercorner with one O(1)La4 tetrahedra,  a cornercorner with one O(2)La4 tetrahedra, edges with four equivalent S(2)La4Cu2 octahedra, and edges with two equivalent O(2)La4 tetrahedra. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent La(3), and one Cu(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one La(2) and three equivalent La(3) atoms to form OLa4 tetrahedra that share  a cornercorner with one S(2)La4Cu2 octahedra,  a cornercorner with one O(2)La4 tetrahedra, corners with two equivalent O(1)La4 tetrahedra, edges with two equivalent O(1)La4 tetrahedra, and edges with two equivalent O(2)La4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the second O site, O(2) is bonded to one La(1), one La(3), and two equivalent La(2) atoms to form OLa4 tetrahedra that share  a cornercorner with one S(2)La4Cu2 octahedra,  a cornercorner with one O(1)La4 tetrahedra, corners with two equivalent O(2)La4 tetrahedra, edges with two equivalent S(2)La4Cu2 octahedra, and edges with two equivalent O(1)La4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_La3CuS3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   12.574
_cell_length_c   14.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   697.951
_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
  La  La0  1  0.750  0.904  0.368  1.0
  La  La1  1  0.250  0.388  0.708  1.0
  La  La2  1  0.750  0.612  0.292  1.0
  La  La3  1  0.750  0.900  0.078  1.0
  La  La4  1  0.250  0.100  0.922  1.0
  La  La5  1  0.250  0.400  0.422  1.0
  La  La6  1  0.250  0.096  0.632  1.0
  La  La7  1  0.750  0.600  0.578  1.0
  La  La8  1  0.750  0.596  0.868  1.0
  La  La9  1  0.250  0.112  0.208  1.0
  La  La10  1  0.750  0.888  0.792  1.0
  La  La11  1  0.250  0.404  0.132  1.0
  Cu  Cu12  1  0.750  0.172  0.414  1.0
  Cu  Cu13  1  0.250  0.672  0.086  1.0
  Cu  Cu14  1  0.250  0.828  0.586  1.0
  Cu  Cu15  1  0.750  0.328  0.914  1.0
  S  S16  1  0.250  0.788  0.218  1.0
  S  S17  1  0.750  0.568  0.087  1.0
  S  S18  1  0.250  0.712  0.718  1.0
  S  S19  1  0.250  0.432  0.913  1.0
  S  S20  1  0.750  0.932  0.587  1.0
  S  S21  1  0.750  0.236  0.056  1.0
  S  S22  1  0.250  0.736  0.444  1.0
  S  S23  1  0.750  0.264  0.556  1.0
  S  S24  1  0.750  0.212  0.782  1.0
  S  S25  1  0.250  0.068  0.413  1.0
  S  S26  1  0.750  0.288  0.282  1.0
  S  S27  1  0.250  0.764  0.944  1.0
  O  O28  1  0.250  0.493  0.573  1.0
  O  O29  1  0.750  0.507  0.427  1.0
  O  O30  1  0.750  0.493  0.729  1.0
  O  O31  1  0.250  0.007  0.073  1.0
  O  O32  1  0.250  0.507  0.271  1.0
  O  O33  1  0.750  0.993  0.927  1.0
  O  O34  1  0.750  0.007  0.229  1.0
  O  O35  1  0.250  0.993  0.771  1.0
[/CIF]
.