The structure described by CsPr3CI6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 11-coordinate geometry to one I(1), two equivalent I(2), two equivalent I(3), two equivalent I(4), two equivalent I(5), and two equivalent I(6) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent C(1), one I(1), one I(2), one I(6), and two equivalent I(3) atoms to form distorted PrC2I5 pentagonal bipyramids that share  a cornercorner with one Pr(2)CI5 octahedra, corners with two equivalent Pr(3)C2I5 pentagonal bipyramids, edges with two equivalent Pr(2)CI5 octahedra, edges with two equivalent Pr(1)C2I5 pentagonal bipyramids, and faces with two equivalent Pr(3)C2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Pr site, Pr(2) is bonded to one C(1), one I(4), one I(5), one I(6), and two equivalent I(1) atoms to form distorted PrCI5 octahedra that share  a cornercorner with one Pr(1)C2I5 pentagonal bipyramid,  an edgeedge with one Pr(2)CI5 octahedra, edges with two equivalent Pr(1)C2I5 pentagonal bipyramids, and edges with two equivalent Pr(3)C2I5 pentagonal bipyramids. In the third Pr site, Pr(3) is bonded to two equivalent C(1), one I(3), one I(4), one I(5), and two equivalent I(2) atoms to form distorted PrC2I5 pentagonal bipyramids that share corners with two equivalent Pr(1)C2I5 pentagonal bipyramids, edges with two equivalent Pr(2)CI5 octahedra, edges with two equivalent Pr(3)C2I5 pentagonal bipyramids, and faces with two equivalent Pr(1)C2I5 pentagonal bipyramids. C(1) is bonded in a 6-coordinate geometry to one Pr(2), two equivalent Pr(1), two equivalent Pr(3), and one C(1) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to one Cs(1), one Pr(1), and two equivalent Pr(2) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Pr(1), and two equivalent Pr(3) atoms. In the third I site, I(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Pr(3), and two equivalent Pr(1) atoms. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Pr(2), and one Pr(3) atom. In the fifth I site, I(5) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Pr(2), and one Pr(3) atom. In the sixth I site, I(6) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Pr(1), and one Pr(2) atom. is represented by the CIF file [CIF]
data_CsPr3CI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.657
_cell_length_b   9.710
_cell_length_c   10.262
_cell_angle_alpha   108.963
_cell_angle_beta   95.369
_cell_angle_gamma   89.398
_symmetry_Int_Tables_number   1
_cell_volume   905.851
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.467  0.371  0.671  1.0
  Cs  Cs1  1  0.533  0.629  0.329  1.0
  Pr  Pr2  1  0.918  0.749  0.994  1.0
  Pr  Pr3  1  0.082  0.251  0.006  1.0
  Pr  Pr4  1  0.974  0.893  0.684  1.0
  Pr  Pr5  1  0.026  0.107  0.316  1.0
  Pr  Pr6  1  0.747  0.083  0.997  1.0
  Pr  Pr7  1  0.253  0.917  0.003  1.0
  C  C8  1  0.006  0.024  0.073  1.0
  C  C9  1  0.994  0.976  0.927  1.0
  I  I10  1  0.078  0.205  0.673  1.0
  I  I11  1  0.922  0.795  0.327  1.0
  I  I12  1  0.408  0.205  0.996  1.0
  I  I13  1  0.592  0.795  0.004  1.0
  I  I14  1  0.209  0.589  0.001  1.0
  I  I15  1  0.791  0.411  0.999  1.0
  I  I16  1  0.285  0.775  0.674  1.0
  I  I17  1  0.715  0.225  0.326  1.0
  I  I18  1  0.662  0.004  0.667  1.0
  I  I19  1  0.338  0.996  0.333  1.0
  I  I20  1  0.845  0.587  0.666  1.0
  I  I21  1  0.155  0.413  0.334  1.0
[/CIF]
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The structure described by CsPr3CI6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 11-coordinate geometry to one I(1), two equivalent I(2), two equivalent I(3), two equivalent I(4), two equivalent I(5), and two equivalent I(6) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent C(1), one I(1), one I(2), one I(6), and two equivalent I(3) atoms to form distorted PrC2I5 pentagonal bipyramids that share  a cornercorner with one Pr(2)CI5 octahedra, corners with two equivalent Pr(3)C2I5 pentagonal bipyramids, edges with two equivalent Pr(2)CI5 octahedra, edges with two equivalent Pr(1)C2I5 pentagonal bipyramids, and faces with two equivalent Pr(3)C2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Pr site, Pr(2) is bonded to one C(1), one I(4), one I(5), one I(6), and two equivalent I(1) atoms to form distorted PrCI5 octahedra that share  a cornercorner with one Pr(1)C2I5 pentagonal bipyramid,  an edgeedge with one Pr(2)CI5 octahedra, edges with two equivalent Pr(1)C2I5 pentagonal bipyramids, and edges with two equivalent Pr(3)C2I5 pentagonal bipyramids. In the third Pr site, Pr(3) is bonded to two equivalent C(1), one I(3), one I(4), one I(5), and two equivalent I(2) atoms to form distorted PrC2I5 pentagonal bipyramids that share corners with two equivalent Pr(1)C2I5 pentagonal bipyramids, edges with two equivalent Pr(2)CI5 octahedra, edges with two equivalent Pr(3)C2I5 pentagonal bipyramids, and faces with two equivalent Pr(1)C2I5 pentagonal bipyramids. C(1) is bonded in a 6-coordinate geometry to one Pr(2), two equivalent Pr(1), two equivalent Pr(3), and one C(1) atom. There are six inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to one Cs(1), one Pr(1), and two equivalent Pr(2) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Pr(1), and two equivalent Pr(3) atoms. In the third I site, I(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Pr(3), and two equivalent Pr(1) atoms. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Pr(2), and one Pr(3) atom. In the fifth I site, I(5) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Pr(2), and one Pr(3) atom. In the sixth I site, I(6) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Pr(1), and one Pr(2) atom. is represented by the CIF file [CIF]
data_CsPr3CI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.657
_cell_length_b   9.710
_cell_length_c   10.262
_cell_angle_alpha   108.963
_cell_angle_beta   95.369
_cell_angle_gamma   89.398
_symmetry_Int_Tables_number   1
_cell_volume   905.851
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.467  0.371  0.671  1.0
  Cs  Cs1  1  0.533  0.629  0.329  1.0
  Pr  Pr2  1  0.918  0.749  0.994  1.0
  Pr  Pr3  1  0.082  0.251  0.006  1.0
  Pr  Pr4  1  0.974  0.893  0.684  1.0
  Pr  Pr5  1  0.026  0.107  0.316  1.0
  Pr  Pr6  1  0.747  0.083  0.997  1.0
  Pr  Pr7  1  0.253  0.917  0.003  1.0
  C  C8  1  0.006  0.024  0.073  1.0
  C  C9  1  0.994  0.976  0.927  1.0
  I  I10  1  0.078  0.205  0.673  1.0
  I  I11  1  0.922  0.795  0.327  1.0
  I  I12  1  0.408  0.205  0.996  1.0
  I  I13  1  0.592  0.795  0.004  1.0
  I  I14  1  0.209  0.589  0.001  1.0
  I  I15  1  0.791  0.411  0.999  1.0
  I  I16  1  0.285  0.775  0.674  1.0
  I  I17  1  0.715  0.225  0.326  1.0
  I  I18  1  0.662  0.004  0.667  1.0
  I  I19  1  0.338  0.996  0.333  1.0
  I  I20  1  0.845  0.587  0.666  1.0
  I  I21  1  0.155  0.413  0.334  1.0
[/CIF]
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