The material described by Pr4CrS7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form face-sharing PrS6 octahedra. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(5) atoms. In the third Pr site, Pr(3) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(7), and two equivalent S(6) atoms. In the fourth Pr site, Pr(4) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and two equivalent S(4) atoms. Cr(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), and two equivalent Pr(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), and two equivalent Pr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), and two equivalent Pr(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Pr(2), two equivalent Pr(4), and one Cr(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Pr(3), two equivalent Pr(2), and one Cr(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Pr(4), two equivalent Pr(3), and one Cr(1) atom. In the seventh S site, S(7) is bonded in a distorted tetrahedral geometry to one Pr(2), one Pr(3), one Pr(4), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr4CrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   10.247
_cell_length_c   10.252
_cell_angle_alpha   120.095
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   590.455
_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  0.464  1.000  1.000  1.0
  Pr  Pr1  1  0.964  0.000  0.000  1.0
  Pr  Pr2  1  0.262  0.252  0.398  1.0
  Pr  Pr3  1  0.261  0.602  0.854  1.0
  Pr  Pr4  1  0.261  0.146  0.749  1.0
  Pr  Pr5  1  0.762  0.748  0.602  1.0
  Pr  Pr6  1  0.761  0.398  0.146  1.0
  Pr  Pr7  1  0.761  0.854  0.251  1.0
  Cr  Cr8  1  0.841  0.334  0.666  1.0
  Cr  Cr9  1  0.341  0.666  0.334  1.0
  S  S10  1  0.709  0.158  0.258  1.0
  S  S11  1  0.709  0.742  0.900  1.0
  S  S12  1  0.709  0.099  0.843  1.0
  S  S13  1  0.209  0.842  0.742  1.0
  S  S14  1  0.209  0.258  0.100  1.0
  S  S15  1  0.209  0.901  0.157  1.0
  S  S16  1  0.999  0.103  0.517  1.0
  S  S17  1  0.001  0.484  0.584  1.0
  S  S18  1  0.999  0.414  0.898  1.0
  S  S19  1  0.499  0.897  0.483  1.0
  S  S20  1  0.501  0.516  0.416  1.0
  S  S21  1  0.499  0.586  0.102  1.0
  S  S22  1  0.475  0.333  0.667  1.0
  S  S23  1  0.975  0.667  0.333  1.0
[/CIF]
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The material described by Pr4CrS7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form face-sharing PrS6 octahedra. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(5) atoms. In the third Pr site, Pr(3) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(7), and two equivalent S(6) atoms. In the fourth Pr site, Pr(4) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and two equivalent S(4) atoms. Cr(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), and two equivalent Pr(1) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), and two equivalent Pr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), and two equivalent Pr(1) atoms. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Pr(2), two equivalent Pr(4), and one Cr(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Pr(3), two equivalent Pr(2), and one Cr(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Pr(4), two equivalent Pr(3), and one Cr(1) atom. In the seventh S site, S(7) is bonded in a distorted tetrahedral geometry to one Pr(2), one Pr(3), one Pr(4), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr4CrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   10.247
_cell_length_c   10.252
_cell_angle_alpha   120.095
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   590.455
_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  0.464  1.000  1.000  1.0
  Pr  Pr1  1  0.964  0.000  0.000  1.0
  Pr  Pr2  1  0.262  0.252  0.398  1.0
  Pr  Pr3  1  0.261  0.602  0.854  1.0
  Pr  Pr4  1  0.261  0.146  0.749  1.0
  Pr  Pr5  1  0.762  0.748  0.602  1.0
  Pr  Pr6  1  0.761  0.398  0.146  1.0
  Pr  Pr7  1  0.761  0.854  0.251  1.0
  Cr  Cr8  1  0.841  0.334  0.666  1.0
  Cr  Cr9  1  0.341  0.666  0.334  1.0
  S  S10  1  0.709  0.158  0.258  1.0
  S  S11  1  0.709  0.742  0.900  1.0
  S  S12  1  0.709  0.099  0.843  1.0
  S  S13  1  0.209  0.842  0.742  1.0
  S  S14  1  0.209  0.258  0.100  1.0
  S  S15  1  0.209  0.901  0.157  1.0
  S  S16  1  0.999  0.103  0.517  1.0
  S  S17  1  0.001  0.484  0.584  1.0
  S  S18  1  0.999  0.414  0.898  1.0
  S  S19  1  0.499  0.897  0.483  1.0
  S  S20  1  0.501  0.516  0.416  1.0
  S  S21  1  0.499  0.586  0.102  1.0
  S  S22  1  0.475  0.333  0.667  1.0
  S  S23  1  0.975  0.667  0.333  1.0
[/CIF]
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