The crystal structure described by La2CuBiS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one Cu(1), two equivalent S(1), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(5), and three equivalent S(3) atoms. Cu(1) is bonded to one La(1), one S(5), and three equivalent S(2) atoms to form distorted CuLaS4 tetrahedra that share corners with two equivalent S(2)La2Cu3Bi octahedra, corners with three equivalent Bi(1)S6 octahedra, corners with two equivalent S(1)La4Bi square pyramids, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(4)La3Bi2 trigonal bipyramids, corners with two equivalent S(5)La4Cu trigonal bipyramids, and edges with two equivalent Cu(1)LaS4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-137°. Bi(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form BiS6 octahedra that share corners with three equivalent Cu(1)LaS4 tetrahedra and edges with two equivalent Bi(1)S6 octahedra. There are five inequivalent S sites. In the first S site, S(5) is bonded to two equivalent La(1), two equivalent La(2), and one Cu(1) atom to form distorted SLa4Cu trigonal bipyramids that share corners with four equivalent S(2)La2Cu3Bi octahedra, corners with four equivalent S(1)La4Bi square pyramids, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(4)La3Bi2 trigonal bipyramids, corners with four equivalent S(3)La3Bi2 trigonal bipyramids, edges with two equivalent S(1)La4Bi square pyramids,  an edgeedge with one S(3)La3Bi2 trigonal bipyramid, edges with two equivalent S(4)La3Bi2 trigonal bipyramids, edges with two equivalent S(5)La4Cu trigonal bipyramids, and  a faceface with one S(2)La2Cu3Bi octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second S site, S(1) is bonded to two equivalent La(1), two equivalent La(2), and one Bi(1) atom to form SLa4Bi square pyramids that share corners with three equivalent S(2)La2Cu3Bi octahedra, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(3)La3Bi2 trigonal bipyramids, corners with four equivalent S(5)La4Cu trigonal bipyramids,  an edgeedge with one S(2)La2Cu3Bi octahedra, edges with two equivalent S(1)La4Bi square pyramids, edges with two equivalent S(5)La4Cu trigonal bipyramids, edges with three equivalent S(3)La3Bi2 trigonal bipyramids, and edges with four equivalent S(4)La3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-39°. In the third S site, S(2) is bonded to two equivalent La(1), three equivalent Cu(1), and one Bi(1) atom to form distorted SLa2Cu3Bi octahedra that share corners with three equivalent S(1)La4Bi square pyramids, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(3)La3Bi2 trigonal bipyramids, corners with two equivalent S(4)La3Bi2 trigonal bipyramids, corners with four equivalent S(5)La4Cu trigonal bipyramids, edges with four equivalent S(2)La2Cu3Bi octahedra,  an edgeedge with one S(1)La4Bi square pyramid, edges with two equivalent S(4)La3Bi2 trigonal bipyramids, and  a faceface with one S(5)La4Cu trigonal bipyramid. In the fourth S site, S(3) is bonded to three equivalent La(2) and two equivalent Bi(1) atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent S(2)La2Cu3Bi octahedra, corners with two equivalent S(1)La4Bi square pyramids, corners with four equivalent S(5)La4Cu trigonal bipyramids, corners with five equivalent S(4)La3Bi2 trigonal bipyramids, edges with three equivalent S(1)La4Bi square pyramids,  an edgeedge with one S(4)La3Bi2 trigonal bipyramid,  an edgeedge with one S(5)La4Cu trigonal bipyramid, and edges with four equivalent S(3)La3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 83°. In the fifth S site, S(4) is bonded to one La(2), two equivalent La(1), and two equivalent Bi(1) atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent S(2)La2Cu3Bi octahedra, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(5)La4Cu trigonal bipyramids, corners with four equivalent S(4)La3Bi2 trigonal bipyramids, corners with five equivalent S(3)La3Bi2 trigonal bipyramids, edges with two equivalent S(2)La2Cu3Bi octahedra, edges with four equivalent S(1)La4Bi square pyramids,  an edgeedge with one S(3)La3Bi2 trigonal bipyramid, and edges with two equivalent S(5)La4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. is represented by the CIF file [CIF]
data_La2CuBiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.000
_cell_length_b   12.030
_cell_length_c   17.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   820.932
_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  0.250  0.033  0.673  1.0
  La  La1  1  0.250  0.533  0.827  1.0
  La  La2  1  0.750  0.967  0.327  1.0
  La  La3  1  0.750  0.467  0.173  1.0
  La  La4  1  0.250  0.374  0.597  1.0
  La  La5  1  0.250  0.874  0.903  1.0
  La  La6  1  0.750  0.626  0.403  1.0
  La  La7  1  0.750  0.126  0.097  1.0
  Cu  Cu8  1  0.250  0.408  0.998  1.0
  Cu  Cu9  1  0.250  0.908  0.502  1.0
  Cu  Cu10  1  0.750  0.592  0.002  1.0
  Cu  Cu11  1  0.750  0.092  0.498  1.0
  Bi  Bi12  1  0.250  0.300  0.363  1.0
  Bi  Bi13  1  0.250  0.800  0.137  1.0
  Bi  Bi14  1  0.750  0.700  0.637  1.0
  Bi  Bi15  1  0.750  0.200  0.863  1.0
  S  S16  1  0.250  0.011  0.202  1.0
  S  S17  1  0.250  0.511  0.298  1.0
  S  S18  1  0.750  0.989  0.798  1.0
  S  S19  1  0.750  0.489  0.702  1.0
  S  S20  1  0.250  0.086  0.427  1.0
  S  S21  1  0.250  0.586  0.073  1.0
  S  S22  1  0.750  0.914  0.573  1.0
  S  S23  1  0.750  0.414  0.927  1.0
  S  S24  1  0.250  0.106  0.969  1.0
  S  S25  1  0.250  0.606  0.531  1.0
  S  S26  1  0.750  0.894  0.031  1.0
  S  S27  1  0.750  0.394  0.469  1.0
  S  S28  1  0.250  0.264  0.766  1.0
  S  S29  1  0.250  0.764  0.734  1.0
  S  S30  1  0.750  0.736  0.234  1.0
  S  S31  1  0.750  0.236  0.266  1.0
  S  S32  1  0.250  0.309  0.111  1.0
  S  S33  1  0.250  0.809  0.389  1.0
  S  S34  1  0.750  0.691  0.889  1.0
  S  S35  1  0.750  0.191  0.611  1.0
[/CIF]
.
The crystal structure described by La2CuBiS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one Cu(1), two equivalent S(1), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(5), and three equivalent S(3) atoms. Cu(1) is bonded to one La(1), one S(5), and three equivalent S(2) atoms to form distorted CuLaS4 tetrahedra that share corners with two equivalent S(2)La2Cu3Bi octahedra, corners with three equivalent Bi(1)S6 octahedra, corners with two equivalent S(1)La4Bi square pyramids, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(4)La3Bi2 trigonal bipyramids, corners with two equivalent S(5)La4Cu trigonal bipyramids, and edges with two equivalent Cu(1)LaS4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-137°. Bi(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form BiS6 octahedra that share corners with three equivalent Cu(1)LaS4 tetrahedra and edges with two equivalent Bi(1)S6 octahedra. There are five inequivalent S sites. In the first S site, S(5) is bonded to two equivalent La(1), two equivalent La(2), and one Cu(1) atom to form distorted SLa4Cu trigonal bipyramids that share corners with four equivalent S(2)La2Cu3Bi octahedra, corners with four equivalent S(1)La4Bi square pyramids, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(4)La3Bi2 trigonal bipyramids, corners with four equivalent S(3)La3Bi2 trigonal bipyramids, edges with two equivalent S(1)La4Bi square pyramids,  an edgeedge with one S(3)La3Bi2 trigonal bipyramid, edges with two equivalent S(4)La3Bi2 trigonal bipyramids, edges with two equivalent S(5)La4Cu trigonal bipyramids, and  a faceface with one S(2)La2Cu3Bi octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second S site, S(1) is bonded to two equivalent La(1), two equivalent La(2), and one Bi(1) atom to form SLa4Bi square pyramids that share corners with three equivalent S(2)La2Cu3Bi octahedra, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(3)La3Bi2 trigonal bipyramids, corners with four equivalent S(5)La4Cu trigonal bipyramids,  an edgeedge with one S(2)La2Cu3Bi octahedra, edges with two equivalent S(1)La4Bi square pyramids, edges with two equivalent S(5)La4Cu trigonal bipyramids, edges with three equivalent S(3)La3Bi2 trigonal bipyramids, and edges with four equivalent S(4)La3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-39°. In the third S site, S(2) is bonded to two equivalent La(1), three equivalent Cu(1), and one Bi(1) atom to form distorted SLa2Cu3Bi octahedra that share corners with three equivalent S(1)La4Bi square pyramids, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(3)La3Bi2 trigonal bipyramids, corners with two equivalent S(4)La3Bi2 trigonal bipyramids, corners with four equivalent S(5)La4Cu trigonal bipyramids, edges with four equivalent S(2)La2Cu3Bi octahedra,  an edgeedge with one S(1)La4Bi square pyramid, edges with two equivalent S(4)La3Bi2 trigonal bipyramids, and  a faceface with one S(5)La4Cu trigonal bipyramid. In the fourth S site, S(3) is bonded to three equivalent La(2) and two equivalent Bi(1) atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent S(2)La2Cu3Bi octahedra, corners with two equivalent S(1)La4Bi square pyramids, corners with four equivalent S(5)La4Cu trigonal bipyramids, corners with five equivalent S(4)La3Bi2 trigonal bipyramids, edges with three equivalent S(1)La4Bi square pyramids,  an edgeedge with one S(4)La3Bi2 trigonal bipyramid,  an edgeedge with one S(5)La4Cu trigonal bipyramid, and edges with four equivalent S(3)La3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 83°. In the fifth S site, S(4) is bonded to one La(2), two equivalent La(1), and two equivalent Bi(1) atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent S(2)La2Cu3Bi octahedra, corners with two equivalent Cu(1)LaS4 tetrahedra, corners with two equivalent S(5)La4Cu trigonal bipyramids, corners with four equivalent S(4)La3Bi2 trigonal bipyramids, corners with five equivalent S(3)La3Bi2 trigonal bipyramids, edges with two equivalent S(2)La2Cu3Bi octahedra, edges with four equivalent S(1)La4Bi square pyramids,  an edgeedge with one S(3)La3Bi2 trigonal bipyramid, and edges with two equivalent S(5)La4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. is represented by the CIF file [CIF]
data_La2CuBiS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.000
_cell_length_b   12.030
_cell_length_c   17.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   820.932
_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  0.250  0.033  0.673  1.0
  La  La1  1  0.250  0.533  0.827  1.0
  La  La2  1  0.750  0.967  0.327  1.0
  La  La3  1  0.750  0.467  0.173  1.0
  La  La4  1  0.250  0.374  0.597  1.0
  La  La5  1  0.250  0.874  0.903  1.0
  La  La6  1  0.750  0.626  0.403  1.0
  La  La7  1  0.750  0.126  0.097  1.0
  Cu  Cu8  1  0.250  0.408  0.998  1.0
  Cu  Cu9  1  0.250  0.908  0.502  1.0
  Cu  Cu10  1  0.750  0.592  0.002  1.0
  Cu  Cu11  1  0.750  0.092  0.498  1.0
  Bi  Bi12  1  0.250  0.300  0.363  1.0
  Bi  Bi13  1  0.250  0.800  0.137  1.0
  Bi  Bi14  1  0.750  0.700  0.637  1.0
  Bi  Bi15  1  0.750  0.200  0.863  1.0
  S  S16  1  0.250  0.011  0.202  1.0
  S  S17  1  0.250  0.511  0.298  1.0
  S  S18  1  0.750  0.989  0.798  1.0
  S  S19  1  0.750  0.489  0.702  1.0
  S  S20  1  0.250  0.086  0.427  1.0
  S  S21  1  0.250  0.586  0.073  1.0
  S  S22  1  0.750  0.914  0.573  1.0
  S  S23  1  0.750  0.414  0.927  1.0
  S  S24  1  0.250  0.106  0.969  1.0
  S  S25  1  0.250  0.606  0.531  1.0
  S  S26  1  0.750  0.894  0.031  1.0
  S  S27  1  0.750  0.394  0.469  1.0
  S  S28  1  0.250  0.264  0.766  1.0
  S  S29  1  0.250  0.764  0.734  1.0
  S  S30  1  0.750  0.736  0.234  1.0
  S  S31  1  0.750  0.236  0.266  1.0
  S  S32  1  0.250  0.309  0.111  1.0
  S  S33  1  0.250  0.809  0.389  1.0
  S  S34  1  0.750  0.691  0.889  1.0
  S  S35  1  0.750  0.191  0.611  1.0
[/CIF]
.