The crystal structure described by PrScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Pr(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SPr2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.527
_cell_length_b   7.188
_cell_length_c   9.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.326
_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  0.536  0.404  0.750  1.0
  Pr  Pr1  1  0.464  0.596  0.250  1.0
  Pr  Pr2  1  0.036  0.096  0.250  1.0
  Pr  Pr3  1  0.964  0.904  0.750  1.0
  Sc  Sc4  1  0.000  0.500  0.000  1.0
  Sc  Sc5  1  0.000  0.500  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.821  0.188  0.561  1.0
  S  S9  1  0.179  0.812  0.061  1.0
  S  S10  1  0.321  0.312  0.061  1.0
  S  S11  1  0.679  0.688  0.561  1.0
  S  S12  1  0.821  0.188  0.939  1.0
  S  S13  1  0.179  0.812  0.439  1.0
  S  S14  1  0.321  0.312  0.439  1.0
  S  S15  1  0.679  0.688  0.939  1.0
  S  S16  1  0.875  0.464  0.250  1.0
  S  S17  1  0.125  0.536  0.750  1.0
  S  S18  1  0.375  0.036  0.750  1.0
  S  S19  1  0.625  0.964  0.250  1.0
[/CIF]
.
The crystal structure described by PrScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Pr(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SPr2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.527
_cell_length_b   7.188
_cell_length_c   9.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.326
_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  0.536  0.404  0.750  1.0
  Pr  Pr1  1  0.464  0.596  0.250  1.0
  Pr  Pr2  1  0.036  0.096  0.250  1.0
  Pr  Pr3  1  0.964  0.904  0.750  1.0
  Sc  Sc4  1  0.000  0.500  0.000  1.0
  Sc  Sc5  1  0.000  0.500  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.821  0.188  0.561  1.0
  S  S9  1  0.179  0.812  0.061  1.0
  S  S10  1  0.321  0.312  0.061  1.0
  S  S11  1  0.679  0.688  0.561  1.0
  S  S12  1  0.821  0.188  0.939  1.0
  S  S13  1  0.179  0.812  0.439  1.0
  S  S14  1  0.321  0.312  0.439  1.0
  S  S15  1  0.679  0.688  0.939  1.0
  S  S16  1  0.875  0.464  0.250  1.0
  S  S17  1  0.125  0.536  0.750  1.0
  S  S18  1  0.375  0.036  0.750  1.0
  S  S19  1  0.625  0.964  0.250  1.0
[/CIF]
.