The material described by Pr4CrS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a distorted trigonal pyramidal geometry to one S(2) and three equivalent S(1) atoms. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to one S(2), three equivalent S(1), and three equivalent S(3) atoms. Cr(1) is bonded to six equivalent S(3) atoms to form face-sharing CrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Pr(1) and three equivalent Pr(2) atoms. In the second S site, S(2) is bonded to one Pr(1) and three equivalent Pr(2) atoms to form corner-sharing SPr4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Pr(2) and two equivalent Cr(1) atoms to form distorted SPr3Cr2 square pyramids that share corners with two equivalent S(3)Pr3Cr2 square pyramids, corners with three equivalent S(2)Pr4 tetrahedra, edges with four equivalent S(3)Pr3Cr2 square pyramids, and faces with two equivalent S(3)Pr3Cr2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr4CrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.009
_cell_length_b   10.009
_cell_length_c   6.828
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   592.399
_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  0.333  0.667  0.671  1.0
  Pr  Pr1  1  0.667  0.333  0.171  1.0
  Pr  Pr2  1  0.374  0.225  0.716  1.0
  Pr  Pr3  1  0.775  0.149  0.716  1.0
  Pr  Pr4  1  0.626  0.775  0.216  1.0
  Pr  Pr5  1  0.851  0.626  0.716  1.0
  Pr  Pr6  1  0.225  0.851  0.216  1.0
  Pr  Pr7  1  0.149  0.374  0.216  1.0
  Cr  Cr8  1  0.000  0.000  0.532  1.0
  Cr  Cr9  1  0.000  0.000  0.032  1.0
  S  S10  1  0.507  0.071  0.958  1.0
  S  S11  1  0.929  0.435  0.958  1.0
  S  S12  1  0.493  0.929  0.458  1.0
  S  S13  1  0.565  0.493  0.958  1.0
  S  S14  1  0.071  0.565  0.458  1.0
  S  S15  1  0.435  0.507  0.458  1.0
  S  S16  1  0.333  0.667  0.061  1.0
  S  S17  1  0.667  0.333  0.561  1.0
  S  S18  1  0.096  0.229  0.804  1.0
  S  S19  1  0.771  0.867  0.804  1.0
  S  S20  1  0.904  0.771  0.304  1.0
  S  S21  1  0.133  0.904  0.804  1.0
  S  S22  1  0.229  0.133  0.304  1.0
  S  S23  1  0.867  0.096  0.304  1.0
[/CIF]
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The material described by Pr4CrS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a distorted trigonal pyramidal geometry to one S(2) and three equivalent S(1) atoms. In the second Pr site, Pr(2) is bonded in a 7-coordinate geometry to one S(2), three equivalent S(1), and three equivalent S(3) atoms. Cr(1) is bonded to six equivalent S(3) atoms to form face-sharing CrS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Pr(1) and three equivalent Pr(2) atoms. In the second S site, S(2) is bonded to one Pr(1) and three equivalent Pr(2) atoms to form corner-sharing SPr4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Pr(2) and two equivalent Cr(1) atoms to form distorted SPr3Cr2 square pyramids that share corners with two equivalent S(3)Pr3Cr2 square pyramids, corners with three equivalent S(2)Pr4 tetrahedra, edges with four equivalent S(3)Pr3Cr2 square pyramids, and faces with two equivalent S(3)Pr3Cr2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr4CrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.009
_cell_length_b   10.009
_cell_length_c   6.828
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   592.399
_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  0.333  0.667  0.671  1.0
  Pr  Pr1  1  0.667  0.333  0.171  1.0
  Pr  Pr2  1  0.374  0.225  0.716  1.0
  Pr  Pr3  1  0.775  0.149  0.716  1.0
  Pr  Pr4  1  0.626  0.775  0.216  1.0
  Pr  Pr5  1  0.851  0.626  0.716  1.0
  Pr  Pr6  1  0.225  0.851  0.216  1.0
  Pr  Pr7  1  0.149  0.374  0.216  1.0
  Cr  Cr8  1  0.000  0.000  0.532  1.0
  Cr  Cr9  1  0.000  0.000  0.032  1.0
  S  S10  1  0.507  0.071  0.958  1.0
  S  S11  1  0.929  0.435  0.958  1.0
  S  S12  1  0.493  0.929  0.458  1.0
  S  S13  1  0.565  0.493  0.958  1.0
  S  S14  1  0.071  0.565  0.458  1.0
  S  S15  1  0.435  0.507  0.458  1.0
  S  S16  1  0.333  0.667  0.061  1.0
  S  S17  1  0.667  0.333  0.561  1.0
  S  S18  1  0.096  0.229  0.804  1.0
  S  S19  1  0.771  0.867  0.804  1.0
  S  S20  1  0.904  0.771  0.304  1.0
  S  S21  1  0.133  0.904  0.804  1.0
  S  S22  1  0.229  0.133  0.304  1.0
  S  S23  1  0.867  0.096  0.304  1.0
[/CIF]
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