The crystal structure described by Pr2CuInS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one S(5), two equivalent S(1), two equivalent S(3), and three equivalent S(4) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-74°. In(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(5) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra and edges with two equivalent In(1)S6 octahedra. There are five inequivalent S sites. In the first S site, S(5) is bonded to one Pr(1), two equivalent Pr(2), and two equivalent In(1) atoms to form distorted SPr3In2 trigonal bipyramids that share corners with two equivalent S(2)Pr2InCu3 octahedra, corners with two equivalent S(1)Pr4Cu square pyramids, corners with four equivalent S(5)Pr3In2 trigonal bipyramids, corners with five equivalent S(4)Pr3In2 trigonal bipyramids, edges with two equivalent S(2)Pr2InCu3 octahedra, edges with two equivalent S(1)Pr4Cu square pyramids, edges with four equivalent S(3)Pr4In square pyramids, and  an edgeedge with one S(4)Pr3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the second S site, S(1) is bonded to two equivalent Pr(1), two equivalent Pr(2), and one Cu(1) atom to form SPr4Cu square pyramids that share corners with four equivalent S(2)Pr2InCu3 octahedra, corners with four equivalent S(3)Pr4In square pyramids, corners with two equivalent S(5)Pr3In2 trigonal bipyramids, corners with four equivalent S(4)Pr3In2 trigonal bipyramids, edges with two equivalent S(1)Pr4Cu square pyramids, edges with two equivalent S(3)Pr4In square pyramids,  an edgeedge with one S(4)Pr3In2 trigonal bipyramid, edges with two equivalent S(5)Pr3In2 trigonal bipyramids, and  a faceface with one S(2)Pr2InCu3 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. In the third S site, S(2) is bonded to two equivalent Pr(2), three equivalent Cu(1), and one In(1) atom to form distorted SPr2InCu3 octahedra that share corners with three equivalent S(3)Pr4In square pyramids, corners with four equivalent S(1)Pr4Cu square pyramids, corners with two equivalent S(4)Pr3In2 trigonal bipyramids, corners with two equivalent S(5)Pr3In2 trigonal bipyramids, edges with four equivalent S(2)Pr2InCu3 octahedra,  an edgeedge with one S(3)Pr4In square pyramid, edges with two equivalent S(5)Pr3In2 trigonal bipyramids, and  a faceface with one S(1)Pr4Cu square pyramid. In the fourth S site, S(3) is bonded to two equivalent Pr(1), two equivalent Pr(2), and one In(1) atom to form distorted SPr4In square pyramids that share corners with three equivalent S(2)Pr2InCu3 octahedra, corners with four equivalent S(1)Pr4Cu square pyramids, corners with two equivalent S(4)Pr3In2 trigonal bipyramids,  an edgeedge with one S(2)Pr2InCu3 octahedra, edges with two equivalent S(1)Pr4Cu square pyramids, edges with two equivalent S(3)Pr4In square pyramids, edges with three equivalent S(4)Pr3In2 trigonal bipyramids, and edges with four equivalent S(5)Pr3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-36°. In the fifth S site, S(4) is bonded to three equivalent Pr(1) and two equivalent In(1) atoms to form SPr3In2 trigonal bipyramids that share corners with two equivalent S(2)Pr2InCu3 octahedra, corners with two equivalent S(3)Pr4In square pyramids, corners with four equivalent S(1)Pr4Cu square pyramids, corners with five equivalent S(5)Pr3In2 trigonal bipyramids,  an edgeedge with one S(1)Pr4Cu square pyramid, edges with three equivalent S(3)Pr4In square pyramids,  an edgeedge with one S(5)Pr3In2 trigonal bipyramid, and edges with four equivalent S(4)Pr3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 87°. is represented by the CIF file [CIF]
data_Pr2InCuS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   11.570
_cell_length_c   16.796
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   763.712
_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
  Pr  Pr0  1  0.250  0.135  0.407  1.0
  Pr  Pr1  1  0.250  0.635  0.093  1.0
  Pr  Pr2  1  0.750  0.865  0.593  1.0
  Pr  Pr3  1  0.750  0.365  0.907  1.0
  Pr  Pr4  1  0.250  0.478  0.321  1.0
  Pr  Pr5  1  0.250  0.978  0.179  1.0
  Pr  Pr6  1  0.750  0.522  0.679  1.0
  Pr  Pr7  1  0.750  0.022  0.821  1.0
  In  In8  1  0.250  0.196  0.641  1.0
  In  In9  1  0.250  0.696  0.859  1.0
  In  In10  1  0.750  0.804  0.359  1.0
  In  In11  1  0.750  0.304  0.141  1.0
  Cu  Cu12  1  0.250  0.587  0.498  1.0
  Cu  Cu13  1  0.250  0.087  0.002  1.0
  Cu  Cu14  1  0.750  0.413  0.502  1.0
  Cu  Cu15  1  0.750  0.913  0.998  1.0
  S  S16  1  0.250  0.683  0.615  1.0
  S  S17  1  0.250  0.183  0.885  1.0
  S  S18  1  0.750  0.317  0.385  1.0
  S  S19  1  0.750  0.817  0.115  1.0
  S  S20  1  0.250  0.401  0.576  1.0
  S  S21  1  0.250  0.901  0.924  1.0
  S  S22  1  0.750  0.599  0.424  1.0
  S  S23  1  0.750  0.099  0.076  1.0
  S  S24  1  0.250  0.488  0.806  1.0
  S  S25  1  0.250  0.988  0.694  1.0
  S  S26  1  0.750  0.512  0.194  1.0
  S  S27  1  0.750  0.012  0.306  1.0
  S  S28  1  0.250  0.887  0.462  1.0
  S  S29  1  0.250  0.387  0.038  1.0
  S  S30  1  0.750  0.113  0.538  1.0
  S  S31  1  0.750  0.613  0.962  1.0
  S  S32  1  0.250  0.736  0.270  1.0
  S  S33  1  0.250  0.236  0.230  1.0
  S  S34  1  0.750  0.264  0.730  1.0
  S  S35  1  0.750  0.764  0.770  1.0
[/CIF]
.
The crystal structure described by Pr2CuInS5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one S(5), two equivalent S(1), two equivalent S(3), and three equivalent S(4) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted CuS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 7-74°. In(1) is bonded to one S(2), one S(3), two equivalent S(4), and two equivalent S(5) atoms to form InS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra and edges with two equivalent In(1)S6 octahedra. There are five inequivalent S sites. In the first S site, S(5) is bonded to one Pr(1), two equivalent Pr(2), and two equivalent In(1) atoms to form distorted SPr3In2 trigonal bipyramids that share corners with two equivalent S(2)Pr2InCu3 octahedra, corners with two equivalent S(1)Pr4Cu square pyramids, corners with four equivalent S(5)Pr3In2 trigonal bipyramids, corners with five equivalent S(4)Pr3In2 trigonal bipyramids, edges with two equivalent S(2)Pr2InCu3 octahedra, edges with two equivalent S(1)Pr4Cu square pyramids, edges with four equivalent S(3)Pr4In square pyramids, and  an edgeedge with one S(4)Pr3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the second S site, S(1) is bonded to two equivalent Pr(1), two equivalent Pr(2), and one Cu(1) atom to form SPr4Cu square pyramids that share corners with four equivalent S(2)Pr2InCu3 octahedra, corners with four equivalent S(3)Pr4In square pyramids, corners with two equivalent S(5)Pr3In2 trigonal bipyramids, corners with four equivalent S(4)Pr3In2 trigonal bipyramids, edges with two equivalent S(1)Pr4Cu square pyramids, edges with two equivalent S(3)Pr4In square pyramids,  an edgeedge with one S(4)Pr3In2 trigonal bipyramid, edges with two equivalent S(5)Pr3In2 trigonal bipyramids, and  a faceface with one S(2)Pr2InCu3 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. In the third S site, S(2) is bonded to two equivalent Pr(2), three equivalent Cu(1), and one In(1) atom to form distorted SPr2InCu3 octahedra that share corners with three equivalent S(3)Pr4In square pyramids, corners with four equivalent S(1)Pr4Cu square pyramids, corners with two equivalent S(4)Pr3In2 trigonal bipyramids, corners with two equivalent S(5)Pr3In2 trigonal bipyramids, edges with four equivalent S(2)Pr2InCu3 octahedra,  an edgeedge with one S(3)Pr4In square pyramid, edges with two equivalent S(5)Pr3In2 trigonal bipyramids, and  a faceface with one S(1)Pr4Cu square pyramid. In the fourth S site, S(3) is bonded to two equivalent Pr(1), two equivalent Pr(2), and one In(1) atom to form distorted SPr4In square pyramids that share corners with three equivalent S(2)Pr2InCu3 octahedra, corners with four equivalent S(1)Pr4Cu square pyramids, corners with two equivalent S(4)Pr3In2 trigonal bipyramids,  an edgeedge with one S(2)Pr2InCu3 octahedra, edges with two equivalent S(1)Pr4Cu square pyramids, edges with two equivalent S(3)Pr4In square pyramids, edges with three equivalent S(4)Pr3In2 trigonal bipyramids, and edges with four equivalent S(5)Pr3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-36°. In the fifth S site, S(4) is bonded to three equivalent Pr(1) and two equivalent In(1) atoms to form SPr3In2 trigonal bipyramids that share corners with two equivalent S(2)Pr2InCu3 octahedra, corners with two equivalent S(3)Pr4In square pyramids, corners with four equivalent S(1)Pr4Cu square pyramids, corners with five equivalent S(5)Pr3In2 trigonal bipyramids,  an edgeedge with one S(1)Pr4Cu square pyramid, edges with three equivalent S(3)Pr4In square pyramids,  an edgeedge with one S(5)Pr3In2 trigonal bipyramid, and edges with four equivalent S(4)Pr3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 87°. is represented by the CIF file [CIF]
data_Pr2InCuS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.930
_cell_length_b   11.570
_cell_length_c   16.796
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   763.712
_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
  Pr  Pr0  1  0.250  0.135  0.407  1.0
  Pr  Pr1  1  0.250  0.635  0.093  1.0
  Pr  Pr2  1  0.750  0.865  0.593  1.0
  Pr  Pr3  1  0.750  0.365  0.907  1.0
  Pr  Pr4  1  0.250  0.478  0.321  1.0
  Pr  Pr5  1  0.250  0.978  0.179  1.0
  Pr  Pr6  1  0.750  0.522  0.679  1.0
  Pr  Pr7  1  0.750  0.022  0.821  1.0
  In  In8  1  0.250  0.196  0.641  1.0
  In  In9  1  0.250  0.696  0.859  1.0
  In  In10  1  0.750  0.804  0.359  1.0
  In  In11  1  0.750  0.304  0.141  1.0
  Cu  Cu12  1  0.250  0.587  0.498  1.0
  Cu  Cu13  1  0.250  0.087  0.002  1.0
  Cu  Cu14  1  0.750  0.413  0.502  1.0
  Cu  Cu15  1  0.750  0.913  0.998  1.0
  S  S16  1  0.250  0.683  0.615  1.0
  S  S17  1  0.250  0.183  0.885  1.0
  S  S18  1  0.750  0.317  0.385  1.0
  S  S19  1  0.750  0.817  0.115  1.0
  S  S20  1  0.250  0.401  0.576  1.0
  S  S21  1  0.250  0.901  0.924  1.0
  S  S22  1  0.750  0.599  0.424  1.0
  S  S23  1  0.750  0.099  0.076  1.0
  S  S24  1  0.250  0.488  0.806  1.0
  S  S25  1  0.250  0.988  0.694  1.0
  S  S26  1  0.750  0.512  0.194  1.0
  S  S27  1  0.750  0.012  0.306  1.0
  S  S28  1  0.250  0.887  0.462  1.0
  S  S29  1  0.250  0.387  0.038  1.0
  S  S30  1  0.750  0.113  0.538  1.0
  S  S31  1  0.750  0.613  0.962  1.0
  S  S32  1  0.250  0.736  0.270  1.0
  S  S33  1  0.250  0.236  0.230  1.0
  S  S34  1  0.750  0.264  0.730  1.0
  S  S35  1  0.750  0.764  0.770  1.0
[/CIF]
.