The material structure described by BaLaCuS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. La(1) is bonded to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent La(1)S7 pentagonal bipyramids,  a cornercorner with one Cu(1)S4 tetrahedra, edges with four equivalent La(1)S7 pentagonal bipyramids, and edges with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one La(1)S7 pentagonal bipyramid, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent La(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1), two equivalent La(1), and one Cu(1) atom to form distorted edge-sharing SBa3La2Cu octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent La(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.258
_cell_length_b   11.353
_cell_length_c   11.893
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   574.923
_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
  Ba  Ba0  1  0.250  0.317  0.008  1.0
  Ba  Ba1  1  0.750  0.683  0.992  1.0
  Ba  Ba2  1  0.750  0.183  0.508  1.0
  Ba  Ba3  1  0.250  0.817  0.492  1.0
  La  La4  1  0.250  0.990  0.818  1.0
  La  La5  1  0.750  0.010  0.182  1.0
  La  La6  1  0.250  0.490  0.682  1.0
  La  La7  1  0.750  0.510  0.318  1.0
  Cu  Cu8  1  0.250  0.748  0.208  1.0
  Cu  Cu9  1  0.250  0.248  0.292  1.0
  Cu  Cu10  1  0.750  0.252  0.792  1.0
  Cu  Cu11  1  0.750  0.752  0.708  1.0
  S  S12  1  0.750  0.949  0.651  1.0
  S  S13  1  0.250  0.051  0.349  1.0
  S  S14  1  0.750  0.449  0.849  1.0
  S  S15  1  0.250  0.551  0.151  1.0
  S  S16  1  0.250  0.889  0.060  1.0
  S  S17  1  0.750  0.111  0.940  1.0
  S  S18  1  0.250  0.389  0.440  1.0
  S  S19  1  0.750  0.775  0.296  1.0
  S  S20  1  0.250  0.725  0.796  1.0
  S  S21  1  0.750  0.275  0.204  1.0
  S  S22  1  0.250  0.225  0.704  1.0
  S  S23  1  0.750  0.611  0.560  1.0
[/CIF]
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The material structure described by BaLaCuS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. La(1) is bonded to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent La(1)S7 pentagonal bipyramids,  a cornercorner with one Cu(1)S4 tetrahedra, edges with four equivalent La(1)S7 pentagonal bipyramids, and edges with four equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one La(1)S7 pentagonal bipyramid, corners with two equivalent Cu(1)S4 tetrahedra, and edges with four equivalent La(1)S7 pentagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1), two equivalent La(1), and one Cu(1) atom to form distorted edge-sharing SBa3La2Cu octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent La(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.258
_cell_length_b   11.353
_cell_length_c   11.893
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   574.923
_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
  Ba  Ba0  1  0.250  0.317  0.008  1.0
  Ba  Ba1  1  0.750  0.683  0.992  1.0
  Ba  Ba2  1  0.750  0.183  0.508  1.0
  Ba  Ba3  1  0.250  0.817  0.492  1.0
  La  La4  1  0.250  0.990  0.818  1.0
  La  La5  1  0.750  0.010  0.182  1.0
  La  La6  1  0.250  0.490  0.682  1.0
  La  La7  1  0.750  0.510  0.318  1.0
  Cu  Cu8  1  0.250  0.748  0.208  1.0
  Cu  Cu9  1  0.250  0.248  0.292  1.0
  Cu  Cu10  1  0.750  0.252  0.792  1.0
  Cu  Cu11  1  0.750  0.752  0.708  1.0
  S  S12  1  0.750  0.949  0.651  1.0
  S  S13  1  0.250  0.051  0.349  1.0
  S  S14  1  0.750  0.449  0.849  1.0
  S  S15  1  0.250  0.551  0.151  1.0
  S  S16  1  0.250  0.889  0.060  1.0
  S  S17  1  0.750  0.111  0.940  1.0
  S  S18  1  0.250  0.389  0.440  1.0
  S  S19  1  0.750  0.775  0.296  1.0
  S  S20  1  0.250  0.725  0.796  1.0
  S  S21  1  0.750  0.275  0.204  1.0
  S  S22  1  0.250  0.225  0.704  1.0
  S  S23  1  0.750  0.611  0.560  1.0
[/CIF]
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