The material described by Pr3Si2S8Br crystallizes in the triclinic P1 space group. There are six inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one S(11), one S(12), one S(13), one S(15), one S(2), one S(4), one S(5), one S(8), and one Br(1) atom. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one S(10), one S(11), one S(12), one S(13), one S(16), one S(2), one S(4), one S(5), and one Br(1) atom. In the third Pr site, Pr(3) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(11), one S(13), one S(4), one S(5), one S(6), one S(8), and one Br(1) atom. In the fourth Pr site, Pr(4) is bonded in a 9-coordinate geometry to one S(1), one S(12), one S(14), one S(15), one S(16), one S(3), one S(7), one S(9), and one Br(2) atom. In the fifth Pr site, Pr(5) is bonded in a 9-coordinate geometry to one S(14), one S(15), one S(16), one S(2), one S(3), one S(6), one S(7), one S(9), and one Br(2) atom. In the sixth Pr site, Pr(6) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(14), one S(3), one S(6), one S(7), one S(8), one S(9), and one Br(2) atom. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(11), one S(15), one S(3), and one S(6) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(14), one S(2), one S(5), and one S(8) atom. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one S(10), one S(12), one S(13), and one S(7) atom. In the fourth Si site, Si(4) is bonded in a tetrahedral geometry to one S(1), one S(16), one S(4), and one S(9) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded to one Pr(3), one Pr(4), one Pr(6), and one Si(4) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(2), one Pr(5), and one Si(2) atom. In the third S site, S(3) is bonded to one Pr(4), one Pr(5), one Pr(6), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the fourth S site, S(4) is bonded to one Pr(1), one Pr(2), one Pr(3), and one Si(4) atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), and one Si(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Pr(3), one Pr(5), one Pr(6), and one Si(1) atom. In the seventh S site, S(7) is bonded to one Pr(4), one Pr(5), one Pr(6), and one Si(3) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the eighth S site, S(8) is bonded to one Pr(1), one Pr(3), one Pr(6), and one Si(2) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Pr(4), one Pr(5), one Pr(6), and one Si(4) atom. In the tenth S site, S(10) is bonded to one Pr(2), one Pr(3), one Pr(6), and one Si(3) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the eleventh S site, S(11) is bonded to one Pr(1), one Pr(2), one Pr(3), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the twelfth S site, S(12) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(2), one Pr(4), and one Si(3) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), and one Si(3) atom. In the fourteenth S site, S(14) is bonded to one Pr(4), one Pr(5), one Pr(6), and one Si(2) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Pr(1), one Pr(4), one Pr(5), and one Si(1) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Pr(2), one Pr(4), one Pr(5), and one Si(4) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Pr(1), one Pr(2), and one Pr(3) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Pr(4), one Pr(5), and one Pr(6) atom. is represented by the CIF file [CIF]
data_Pr3Si2S8Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.852
_cell_length_b   8.852
_cell_length_c   11.005
_cell_angle_alpha   83.185
_cell_angle_beta   83.185
_cell_angle_gamma   52.342
_symmetry_Int_Tables_number   1
_cell_volume   676.635
_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
  Pr  Pr0  1  0.074  0.314  0.313  1.0
  Pr  Pr1  1  0.682  0.931  0.183  1.0
  Pr  Pr2  1  0.393  0.604  0.248  1.0
  Pr  Pr3  1  0.324  0.075  0.816  1.0
  Pr  Pr4  1  0.932  0.681  0.682  1.0
  Pr  Pr5  1  0.606  0.388  0.750  1.0
  Si  Si6  1  0.379  0.299  0.531  1.0
  Si  Si7  1  0.632  0.690  0.468  1.0
  Si  Si8  1  0.306  0.372  0.026  1.0
  Si  Si9  1  0.694  0.624  0.966  1.0
  S  S10  1  0.410  0.718  0.955  1.0
  S  S11  1  0.859  0.707  0.418  1.0
  S  S12  1  0.600  0.103  0.645  1.0
  S  S13  1  0.741  0.561  0.161  1.0
  S  S14  1  0.394  0.891  0.357  1.0
  S  S15  1  0.271  0.593  0.546  1.0
  S  S16  1  0.259  0.450  0.840  1.0
  S  S17  1  0.720  0.413  0.448  1.0
  S  S18  1  0.895  0.392  0.857  1.0
  S  S19  1  0.591  0.275  0.052  1.0
  S  S20  1  0.444  0.253  0.341  1.0
  S  S21  1  0.294  0.140  0.088  1.0
  S  S22  1  0.107  0.607  0.143  1.0
  S  S23  1  0.554  0.748  0.660  1.0
  S  S24  1  0.139  0.290  0.586  1.0
  S  S25  1  0.705  0.861  0.914  1.0
  Br  Br26  1  0.989  0.007  0.251  1.0
  Br  Br27  1  0.999  0.001  0.752  1.0
[/CIF]
.
The material described by Pr3Si2S8Br crystallizes in the triclinic P1 space group. There are six inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one S(11), one S(12), one S(13), one S(15), one S(2), one S(4), one S(5), one S(8), and one Br(1) atom. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one S(10), one S(11), one S(12), one S(13), one S(16), one S(2), one S(4), one S(5), and one Br(1) atom. In the third Pr site, Pr(3) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(11), one S(13), one S(4), one S(5), one S(6), one S(8), and one Br(1) atom. In the fourth Pr site, Pr(4) is bonded in a 9-coordinate geometry to one S(1), one S(12), one S(14), one S(15), one S(16), one S(3), one S(7), one S(9), and one Br(2) atom. In the fifth Pr site, Pr(5) is bonded in a 9-coordinate geometry to one S(14), one S(15), one S(16), one S(2), one S(3), one S(6), one S(7), one S(9), and one Br(2) atom. In the sixth Pr site, Pr(6) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(14), one S(3), one S(6), one S(7), one S(8), one S(9), and one Br(2) atom. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(11), one S(15), one S(3), and one S(6) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(14), one S(2), one S(5), and one S(8) atom. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one S(10), one S(12), one S(13), and one S(7) atom. In the fourth Si site, Si(4) is bonded in a tetrahedral geometry to one S(1), one S(16), one S(4), and one S(9) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded to one Pr(3), one Pr(4), one Pr(6), and one Si(4) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(2), one Pr(5), and one Si(2) atom. In the third S site, S(3) is bonded to one Pr(4), one Pr(5), one Pr(6), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the fourth S site, S(4) is bonded to one Pr(1), one Pr(2), one Pr(3), and one Si(4) atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), and one Si(2) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Pr(3), one Pr(5), one Pr(6), and one Si(1) atom. In the seventh S site, S(7) is bonded to one Pr(4), one Pr(5), one Pr(6), and one Si(3) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the eighth S site, S(8) is bonded to one Pr(1), one Pr(3), one Pr(6), and one Si(2) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Pr(4), one Pr(5), one Pr(6), and one Si(4) atom. In the tenth S site, S(10) is bonded to one Pr(2), one Pr(3), one Pr(6), and one Si(3) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the eleventh S site, S(11) is bonded to one Pr(1), one Pr(2), one Pr(3), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the twelfth S site, S(12) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(2), one Pr(4), and one Si(3) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), and one Si(3) atom. In the fourteenth S site, S(14) is bonded to one Pr(4), one Pr(5), one Pr(6), and one Si(2) atom to form a mixture of distorted corner and edge-sharing SPr3Si trigonal pyramids. In the fifteenth S site, S(15) is bonded in a rectangular see-saw-like geometry to one Pr(1), one Pr(4), one Pr(5), and one Si(1) atom. In the sixteenth S site, S(16) is bonded in a rectangular see-saw-like geometry to one Pr(2), one Pr(4), one Pr(5), and one Si(4) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Pr(1), one Pr(2), and one Pr(3) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Pr(4), one Pr(5), and one Pr(6) atom. is represented by the CIF file [CIF]
data_Pr3Si2S8Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.852
_cell_length_b   8.852
_cell_length_c   11.005
_cell_angle_alpha   83.185
_cell_angle_beta   83.185
_cell_angle_gamma   52.342
_symmetry_Int_Tables_number   1
_cell_volume   676.635
_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
  Pr  Pr0  1  0.074  0.314  0.313  1.0
  Pr  Pr1  1  0.682  0.931  0.183  1.0
  Pr  Pr2  1  0.393  0.604  0.248  1.0
  Pr  Pr3  1  0.324  0.075  0.816  1.0
  Pr  Pr4  1  0.932  0.681  0.682  1.0
  Pr  Pr5  1  0.606  0.388  0.750  1.0
  Si  Si6  1  0.379  0.299  0.531  1.0
  Si  Si7  1  0.632  0.690  0.468  1.0
  Si  Si8  1  0.306  0.372  0.026  1.0
  Si  Si9  1  0.694  0.624  0.966  1.0
  S  S10  1  0.410  0.718  0.955  1.0
  S  S11  1  0.859  0.707  0.418  1.0
  S  S12  1  0.600  0.103  0.645  1.0
  S  S13  1  0.741  0.561  0.161  1.0
  S  S14  1  0.394  0.891  0.357  1.0
  S  S15  1  0.271  0.593  0.546  1.0
  S  S16  1  0.259  0.450  0.840  1.0
  S  S17  1  0.720  0.413  0.448  1.0
  S  S18  1  0.895  0.392  0.857  1.0
  S  S19  1  0.591  0.275  0.052  1.0
  S  S20  1  0.444  0.253  0.341  1.0
  S  S21  1  0.294  0.140  0.088  1.0
  S  S22  1  0.107  0.607  0.143  1.0
  S  S23  1  0.554  0.748  0.660  1.0
  S  S24  1  0.139  0.290  0.586  1.0
  S  S25  1  0.705  0.861  0.914  1.0
  Br  Br26  1  0.989  0.007  0.251  1.0
  Br  Br27  1  0.999  0.001  0.752  1.0
[/CIF]
.