The compound described by Sm3PrS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Sm(2)S6 octahedra, corners with three equivalent Pr(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, edges with three equivalent Pr(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Sm site, Sm(2) is bonded to six equivalent S(2) atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to six equivalent S(1) atoms to form PrS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Sm(1)S6 octahedra, and edges with six equivalent Pr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sm(1) and three equivalent Pr(1) atoms to form SPr3Sm3 octahedra that share corners with three equivalent S(1)Pr3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Pr3Sm3 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to three equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm6 octahedra that share corners with three equivalent S(1)Pr3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(1)Pr3Sm3 octahedra, and edges with nine equivalent S(2)Sm6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_PrSm3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.420
_cell_length_b   13.420
_cell_length_c   13.420
_cell_angle_alpha   17.230
_cell_angle_beta   17.230
_cell_angle_gamma   17.230
_symmetry_Int_Tables_number   1
_cell_volume   185.048
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.249  0.249  0.249  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.751  0.751  0.751  1.0
  S  S4  1  0.377  0.377  0.377  1.0
  S  S5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.623  0.623  0.623  1.0
  S  S7  1  0.875  0.875  0.875  1.0
[/CIF]
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The compound described by Sm3PrS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Sm(2)S6 octahedra, corners with three equivalent Pr(1)S6 octahedra, edges with three equivalent Sm(2)S6 octahedra, edges with three equivalent Pr(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Sm site, Sm(2) is bonded to six equivalent S(2) atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to six equivalent S(1) atoms to form PrS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Sm(1)S6 octahedra, and edges with six equivalent Pr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sm(1) and three equivalent Pr(1) atoms to form SPr3Sm3 octahedra that share corners with three equivalent S(1)Pr3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Pr3Sm3 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to three equivalent Sm(1) and three equivalent Sm(2) atoms to form SSm6 octahedra that share corners with three equivalent S(1)Pr3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(1)Pr3Sm3 octahedra, and edges with nine equivalent S(2)Sm6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_PrSm3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.420
_cell_length_b   13.420
_cell_length_c   13.420
_cell_angle_alpha   17.230
_cell_angle_beta   17.230
_cell_angle_gamma   17.230
_symmetry_Int_Tables_number   1
_cell_volume   185.048
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.249  0.249  0.249  1.0
  Sm  Sm2  1  0.500  0.500  0.500  1.0
  Sm  Sm3  1  0.751  0.751  0.751  1.0
  S  S4  1  0.377  0.377  0.377  1.0
  S  S5  1  0.125  0.125  0.125  1.0
  S  S6  1  0.623  0.623  0.623  1.0
  S  S7  1  0.875  0.875  0.875  1.0
[/CIF]
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