The material described by Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form YbS6 octahedra that share  a cornercorner with one Yb(2)S6 octahedra, corners with five equivalent Yb(1)S6 octahedra, edges with four equivalent Yb(1)S6 octahedra, edges with four equivalent Yb(2)S6 octahedra, and edges with four equivalent Sm(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Yb site, Yb(2) is bonded to one S(1) and five equivalent S(3) atoms to form YbS6 octahedra that share  a cornercorner with one Yb(1)S6 octahedra,  a cornercorner with one Sm(1)S6 octahedra, corners with four equivalent Yb(2)S6 octahedra, edges with four equivalent Yb(1)S6 octahedra, and edges with eight equivalent Yb(2)S6 octahedra. The corner-sharing octahedra are not tilted. Sm(1) is bonded to two S(1,1) and four equivalent S(2) atoms to form SmS6 octahedra that share corners with two equivalent Yb(2)S6 octahedra, corners with four equivalent Sm(1)S6 octahedra, edges with four equivalent Sm(1)S6 octahedra, and edges with eight equivalent Yb(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), four equivalent Yb(1), and one Sm(1) atom to form SYb5Sm octahedra that share  a cornercorner with one S(3)Yb6 octahedra; corners with five S(1,1)Yb5Sm octahedra; edges with four equivalent S(2)Yb2Sm4 octahedra; edges with four equivalent S(1)Yb5Sm octahedra; and edges with four equivalent S(3)Yb6 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to two equivalent Yb(1) and four equivalent Sm(1) atoms to form SYb2Sm4 octahedra that share corners with two equivalent S(3)Yb6 octahedra; corners with four equivalent S(2)Yb2Sm4 octahedra; edges with four equivalent S(2)Yb2Sm4 octahedra; and edges with eight S(1,1)Yb5Sm octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(1) is bonded to one Yb(2), four equivalent Yb(1), and one Sm(1) atom to form SYb5Sm octahedra that share  a cornercorner with one S(3)Yb6 octahedra, corners with five equivalent S(1)Yb5Sm octahedra, edges with four equivalent S(2)Yb2Sm4 octahedra, edges with four equivalent S(1)Yb5Sm octahedra, and edges with four equivalent S(3)Yb6 octahedra. The corner-sharing octahedra are not tilted. In the fourth S site, S(3) is bonded to one Yb(1) and five equivalent Yb(2) atoms to form SYb6 octahedra that share  a cornercorner with one S(2)Yb2Sm4 octahedra,  a cornercorner with one S(1)Yb5Sm octahedra, corners with four equivalent S(3)Yb6 octahedra, edges with four equivalent S(1)Yb5Sm octahedra, and edges with eight equivalent S(3)Yb6 octahedra. The corner-sharing octahedra are not tilted. In the fifth S site, S(2) is bonded to two equivalent Yb(1) and four equivalent Sm(1) atoms to form SYb2Sm4 octahedra that share corners with two equivalent S(3)Yb6 octahedra, corners with four equivalent S(2)Yb2Sm4 octahedra, edges with four equivalent S(2)Yb2Sm4 octahedra, and edges with eight equivalent S(1)Yb5Sm octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Yb4SmS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.328
_cell_length_b   14.328
_cell_length_c   14.328
_cell_angle_alpha   164.093
_cell_angle_beta   164.093
_cell_angle_gamma   22.569
_symmetry_Int_Tables_number   1
_cell_volume   220.918
_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
  Yb  Yb0  1  0.399  0.399  0.000  1.0
  Yb  Yb1  1  0.800  0.800  0.000  1.0
  Yb  Yb2  1  0.200  0.200  0.000  1.0
  Yb  Yb3  1  0.601  0.601  0.000  1.0
  Sm  Sm4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.101  0.101  0.000  1.0
  S  S6  1  0.500  0.500  0.000  1.0
  S  S7  1  0.899  0.899  0.000  1.0
  S  S8  1  0.300  0.300  0.000  1.0
  S  S9  1  0.700  0.700  0.000  1.0
[/CIF]
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The material described by Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form YbS6 octahedra that share  a cornercorner with one Yb(2)S6 octahedra, corners with five equivalent Yb(1)S6 octahedra, edges with four equivalent Yb(1)S6 octahedra, edges with four equivalent Yb(2)S6 octahedra, and edges with four equivalent Sm(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Yb site, Yb(2) is bonded to one S(1) and five equivalent S(3) atoms to form YbS6 octahedra that share  a cornercorner with one Yb(1)S6 octahedra,  a cornercorner with one Sm(1)S6 octahedra, corners with four equivalent Yb(2)S6 octahedra, edges with four equivalent Yb(1)S6 octahedra, and edges with eight equivalent Yb(2)S6 octahedra. The corner-sharing octahedra are not tilted. Sm(1) is bonded to two S(1,1) and four equivalent S(2) atoms to form SmS6 octahedra that share corners with two equivalent Yb(2)S6 octahedra, corners with four equivalent Sm(1)S6 octahedra, edges with four equivalent Sm(1)S6 octahedra, and edges with eight equivalent Yb(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), four equivalent Yb(1), and one Sm(1) atom to form SYb5Sm octahedra that share  a cornercorner with one S(3)Yb6 octahedra; corners with five S(1,1)Yb5Sm octahedra; edges with four equivalent S(2)Yb2Sm4 octahedra; edges with four equivalent S(1)Yb5Sm octahedra; and edges with four equivalent S(3)Yb6 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to two equivalent Yb(1) and four equivalent Sm(1) atoms to form SYb2Sm4 octahedra that share corners with two equivalent S(3)Yb6 octahedra; corners with four equivalent S(2)Yb2Sm4 octahedra; edges with four equivalent S(2)Yb2Sm4 octahedra; and edges with eight S(1,1)Yb5Sm octahedra. The corner-sharing octahedra are not tilted. In the third S site, S(1) is bonded to one Yb(2), four equivalent Yb(1), and one Sm(1) atom to form SYb5Sm octahedra that share  a cornercorner with one S(3)Yb6 octahedra, corners with five equivalent S(1)Yb5Sm octahedra, edges with four equivalent S(2)Yb2Sm4 octahedra, edges with four equivalent S(1)Yb5Sm octahedra, and edges with four equivalent S(3)Yb6 octahedra. The corner-sharing octahedra are not tilted. In the fourth S site, S(3) is bonded to one Yb(1) and five equivalent Yb(2) atoms to form SYb6 octahedra that share  a cornercorner with one S(2)Yb2Sm4 octahedra,  a cornercorner with one S(1)Yb5Sm octahedra, corners with four equivalent S(3)Yb6 octahedra, edges with four equivalent S(1)Yb5Sm octahedra, and edges with eight equivalent S(3)Yb6 octahedra. The corner-sharing octahedra are not tilted. In the fifth S site, S(2) is bonded to two equivalent Yb(1) and four equivalent Sm(1) atoms to form SYb2Sm4 octahedra that share corners with two equivalent S(3)Yb6 octahedra, corners with four equivalent S(2)Yb2Sm4 octahedra, edges with four equivalent S(2)Yb2Sm4 octahedra, and edges with eight equivalent S(1)Yb5Sm octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Yb4SmS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.328
_cell_length_b   14.328
_cell_length_c   14.328
_cell_angle_alpha   164.093
_cell_angle_beta   164.093
_cell_angle_gamma   22.569
_symmetry_Int_Tables_number   1
_cell_volume   220.918
_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
  Yb  Yb0  1  0.399  0.399  0.000  1.0
  Yb  Yb1  1  0.800  0.800  0.000  1.0
  Yb  Yb2  1  0.200  0.200  0.000  1.0
  Yb  Yb3  1  0.601  0.601  0.000  1.0
  Sm  Sm4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.101  0.101  0.000  1.0
  S  S6  1  0.500  0.500  0.000  1.0
  S  S7  1  0.899  0.899  0.000  1.0
  S  S8  1  0.300  0.300  0.000  1.0
  S  S9  1  0.700  0.700  0.000  1.0
[/CIF]
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