The material described by Pr2ZrS5 crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pr(1) and two equivalent Zr(1) atoms to form distorted SPr2Zr2 trigonal pyramids that share corners with four equivalent S(3)Pr4Zr square pyramids, corners with two equivalent S(2)Pr4Zr trigonal bipyramids, corners with two equivalent S(4)Pr4Zr trigonal bipyramids, corners with six equivalent S(1)Pr2Zr2 trigonal pyramids,  an edgeedge with one S(3)Pr4Zr square pyramid, edges with two equivalent S(2)Pr4Zr trigonal bipyramids, edges with two equivalent S(4)Pr4Zr trigonal bipyramids, and  an edgeedge with one S(1)Pr2Zr2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent Pr(1) and one Zr(1) atom to form distorted SPr4Zr trigonal bipyramids that share corners with five equivalent S(3)Pr4Zr square pyramids,  a cornercorner with one S(4)Pr4Zr trigonal bipyramid, corners with four equivalent S(2)Pr4Zr trigonal bipyramids, corners with four equivalent S(1)Pr2Zr2 trigonal pyramids, edges with two equivalent S(3)Pr4Zr square pyramids, edges with four equivalent S(4)Pr4Zr trigonal bipyramids, and edges with four equivalent S(1)Pr2Zr2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent Pr(1) and one Zr(1) atom to form SPr4Zr square pyramids that share corners with four equivalent S(4)Pr4Zr trigonal bipyramids, corners with five equivalent S(2)Pr4Zr trigonal bipyramids, corners with eight equivalent S(1)Pr2Zr2 trigonal pyramids, edges with two equivalent S(3)Pr4Zr square pyramids,  an edgeedge with one S(4)Pr4Zr trigonal bipyramid, edges with two equivalent S(2)Pr4Zr trigonal bipyramids, edges with two equivalent S(1)Pr2Zr2 trigonal pyramids, and  a faceface with one S(4)Pr4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Pr(1) and one Zr(1) atom to form distorted SPr4Zr trigonal bipyramids that share corners with four equivalent S(3)Pr4Zr square pyramids,  a cornercorner with one S(2)Pr4Zr trigonal bipyramid, corners with four equivalent S(4)Pr4Zr trigonal bipyramids, corners with four equivalent S(1)Pr2Zr2 trigonal pyramids,  an edgeedge with one S(3)Pr4Zr square pyramid, edges with four equivalent S(2)Pr4Zr trigonal bipyramids, edges with four equivalent S(1)Pr2Zr2 trigonal pyramids, and  a faceface with one S(3)Pr4Zr square pyramid. is represented by the CIF card [CIF]
data_Pr2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.418
_cell_length_b   8.073
_cell_length_c   11.681
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.542
_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  0.540  0.499  0.325  1.0
  Pr  Pr1  1  0.960  0.001  0.825  1.0
  Pr  Pr2  1  0.460  0.999  0.675  1.0
  Pr  Pr3  1  0.040  0.501  0.175  1.0
  Pr  Pr4  1  0.460  0.501  0.675  1.0
  Pr  Pr5  1  0.040  0.999  0.175  1.0
  Pr  Pr6  1  0.540  0.001  0.325  1.0
  Pr  Pr7  1  0.960  0.499  0.825  1.0
  Zr  Zr8  1  0.074  0.750  0.492  1.0
  Zr  Zr9  1  0.426  0.750  0.992  1.0
  Zr  Zr10  1  0.926  0.250  0.508  1.0
  Zr  Zr11  1  0.574  0.250  0.008  1.0
  S  S12  1  0.833  0.965  0.584  1.0
  S  S13  1  0.667  0.535  0.084  1.0
  S  S14  1  0.167  0.465  0.416  1.0
  S  S15  1  0.333  0.035  0.916  1.0
  S  S16  1  0.167  0.035  0.416  1.0
  S  S17  1  0.333  0.465  0.916  1.0
  S  S18  1  0.833  0.535  0.584  1.0
  S  S19  1  0.667  0.965  0.084  1.0
  S  S20  1  0.846  0.750  0.315  1.0
  S  S21  1  0.654  0.750  0.815  1.0
  S  S22  1  0.154  0.250  0.685  1.0
  S  S23  1  0.346  0.250  0.185  1.0
  S  S24  1  0.443  0.750  0.496  1.0
  S  S25  1  0.057  0.750  0.996  1.0
  S  S26  1  0.557  0.250  0.504  1.0
  S  S27  1  0.943  0.250  0.004  1.0
  S  S28  1  0.174  0.750  0.706  1.0
  S  S29  1  0.326  0.750  0.206  1.0
  S  S30  1  0.826  0.250  0.294  1.0
  S  S31  1  0.674  0.250  0.794  1.0
[/CIF]
.
The material described by Pr2ZrS5 crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Pr(1) and two equivalent Zr(1) atoms to form distorted SPr2Zr2 trigonal pyramids that share corners with four equivalent S(3)Pr4Zr square pyramids, corners with two equivalent S(2)Pr4Zr trigonal bipyramids, corners with two equivalent S(4)Pr4Zr trigonal bipyramids, corners with six equivalent S(1)Pr2Zr2 trigonal pyramids,  an edgeedge with one S(3)Pr4Zr square pyramid, edges with two equivalent S(2)Pr4Zr trigonal bipyramids, edges with two equivalent S(4)Pr4Zr trigonal bipyramids, and  an edgeedge with one S(1)Pr2Zr2 trigonal pyramid. In the second S site, S(2) is bonded to four equivalent Pr(1) and one Zr(1) atom to form distorted SPr4Zr trigonal bipyramids that share corners with five equivalent S(3)Pr4Zr square pyramids,  a cornercorner with one S(4)Pr4Zr trigonal bipyramid, corners with four equivalent S(2)Pr4Zr trigonal bipyramids, corners with four equivalent S(1)Pr2Zr2 trigonal pyramids, edges with two equivalent S(3)Pr4Zr square pyramids, edges with four equivalent S(4)Pr4Zr trigonal bipyramids, and edges with four equivalent S(1)Pr2Zr2 trigonal pyramids. In the third S site, S(3) is bonded to four equivalent Pr(1) and one Zr(1) atom to form SPr4Zr square pyramids that share corners with four equivalent S(4)Pr4Zr trigonal bipyramids, corners with five equivalent S(2)Pr4Zr trigonal bipyramids, corners with eight equivalent S(1)Pr2Zr2 trigonal pyramids, edges with two equivalent S(3)Pr4Zr square pyramids,  an edgeedge with one S(4)Pr4Zr trigonal bipyramid, edges with two equivalent S(2)Pr4Zr trigonal bipyramids, edges with two equivalent S(1)Pr2Zr2 trigonal pyramids, and  a faceface with one S(4)Pr4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Pr(1) and one Zr(1) atom to form distorted SPr4Zr trigonal bipyramids that share corners with four equivalent S(3)Pr4Zr square pyramids,  a cornercorner with one S(2)Pr4Zr trigonal bipyramid, corners with four equivalent S(4)Pr4Zr trigonal bipyramids, corners with four equivalent S(1)Pr2Zr2 trigonal pyramids,  an edgeedge with one S(3)Pr4Zr square pyramid, edges with four equivalent S(2)Pr4Zr trigonal bipyramids, edges with four equivalent S(1)Pr2Zr2 trigonal pyramids, and  a faceface with one S(3)Pr4Zr square pyramid. is represented by the CIF card [CIF]
data_Pr2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.418
_cell_length_b   8.073
_cell_length_c   11.681
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.542
_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  0.540  0.499  0.325  1.0
  Pr  Pr1  1  0.960  0.001  0.825  1.0
  Pr  Pr2  1  0.460  0.999  0.675  1.0
  Pr  Pr3  1  0.040  0.501  0.175  1.0
  Pr  Pr4  1  0.460  0.501  0.675  1.0
  Pr  Pr5  1  0.040  0.999  0.175  1.0
  Pr  Pr6  1  0.540  0.001  0.325  1.0
  Pr  Pr7  1  0.960  0.499  0.825  1.0
  Zr  Zr8  1  0.074  0.750  0.492  1.0
  Zr  Zr9  1  0.426  0.750  0.992  1.0
  Zr  Zr10  1  0.926  0.250  0.508  1.0
  Zr  Zr11  1  0.574  0.250  0.008  1.0
  S  S12  1  0.833  0.965  0.584  1.0
  S  S13  1  0.667  0.535  0.084  1.0
  S  S14  1  0.167  0.465  0.416  1.0
  S  S15  1  0.333  0.035  0.916  1.0
  S  S16  1  0.167  0.035  0.416  1.0
  S  S17  1  0.333  0.465  0.916  1.0
  S  S18  1  0.833  0.535  0.584  1.0
  S  S19  1  0.667  0.965  0.084  1.0
  S  S20  1  0.846  0.750  0.315  1.0
  S  S21  1  0.654  0.750  0.815  1.0
  S  S22  1  0.154  0.250  0.685  1.0
  S  S23  1  0.346  0.250  0.185  1.0
  S  S24  1  0.443  0.750  0.496  1.0
  S  S25  1  0.057  0.750  0.996  1.0
  S  S26  1  0.557  0.250  0.504  1.0
  S  S27  1  0.943  0.250  0.004  1.0
  S  S28  1  0.174  0.750  0.706  1.0
  S  S29  1  0.326  0.750  0.206  1.0
  S  S30  1  0.826  0.250  0.294  1.0
  S  S31  1  0.674  0.250  0.794  1.0
[/CIF]
.