The material structure described by SmPrSeS is Halite, Rock Salt-derived structured and crystallizes in the tetragonal P4/mmm space group. Sm(1) is bonded to two equivalent Se(1) and four equivalent S(1) atoms to form SmSe2S4 octahedra that share corners with six equivalent Sm(1)Se2S4 octahedra, edges with four equivalent Sm(1)Se2S4 octahedra, and edges with eight equivalent Pr(1)Se4S2 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to four equivalent Se(1) and two equivalent S(1) atoms to form PrSe4S2 octahedra that share corners with six equivalent Pr(1)Se4S2 octahedra, edges with four equivalent Pr(1)Se4S2 octahedra, and edges with eight equivalent Sm(1)Se2S4 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to two equivalent Sm(1) and four equivalent Pr(1) atoms to form SePr4Sm2 octahedra that share corners with six equivalent Se(1)Pr4Sm2 octahedra, edges with four equivalent Se(1)Pr4Sm2 octahedra, and edges with eight equivalent S(1)Pr2Sm4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to four equivalent Sm(1) and two equivalent Pr(1) atoms to form SPr2Sm4 octahedra that share corners with six equivalent S(1)Pr2Sm4 octahedra, edges with four equivalent S(1)Pr2Sm4 octahedra, and edges with eight equivalent Se(1)Pr4Sm2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_PrSmSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   5.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.730
_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  0.500  0.500  0.500  1.0
  Se  Se2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by SmPrSeS is Halite, Rock Salt-derived structured and crystallizes in the tetragonal P4/mmm space group. Sm(1) is bonded to two equivalent Se(1) and four equivalent S(1) atoms to form SmSe2S4 octahedra that share corners with six equivalent Sm(1)Se2S4 octahedra, edges with four equivalent Sm(1)Se2S4 octahedra, and edges with eight equivalent Pr(1)Se4S2 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to four equivalent Se(1) and two equivalent S(1) atoms to form PrSe4S2 octahedra that share corners with six equivalent Pr(1)Se4S2 octahedra, edges with four equivalent Pr(1)Se4S2 octahedra, and edges with eight equivalent Sm(1)Se2S4 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to two equivalent Sm(1) and four equivalent Pr(1) atoms to form SePr4Sm2 octahedra that share corners with six equivalent Se(1)Pr4Sm2 octahedra, edges with four equivalent Se(1)Pr4Sm2 octahedra, and edges with eight equivalent S(1)Pr2Sm4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to four equivalent Sm(1) and two equivalent Pr(1) atoms to form SPr2Sm4 octahedra that share corners with six equivalent S(1)Pr2Sm4 octahedra, edges with four equivalent S(1)Pr2Sm4 octahedra, and edges with eight equivalent Se(1)Pr4Sm2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_PrSmSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   5.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.730
_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  0.500  0.500  0.500  1.0
  Se  Se2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.000  0.000  0.500  1.0
[/CIF]
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