The material structure described by TlYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Tl(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Tl(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. Tl(1) is bonded to six equivalent S(1) atoms to form TlS6 octahedra that share corners with six equivalent Yb(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Tl(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. S(1) is bonded to three equivalent Yb(1) and three equivalent Tl(1) atoms to form a mixture of corner and edge-sharing SYb3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_YbTlS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   4.092
_cell_length_c   7.154
_cell_angle_alpha   73.383
_cell_angle_beta   73.383
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   97.906
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.742  0.742  0.773  1.0
  S  S3  1  0.258  0.258  0.227  1.0
[/CIF]
.
The material structure described by TlYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Yb(1) is bonded to six equivalent S(1) atoms to form YbS6 octahedra that share corners with six equivalent Tl(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Tl(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. Tl(1) is bonded to six equivalent S(1) atoms to form TlS6 octahedra that share corners with six equivalent Yb(1)S6 octahedra, edges with six equivalent Yb(1)S6 octahedra, and edges with six equivalent Tl(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. S(1) is bonded to three equivalent Yb(1) and three equivalent Tl(1) atoms to form a mixture of corner and edge-sharing SYb3Tl3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_YbTlS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.092
_cell_length_b   4.092
_cell_length_c   7.154
_cell_angle_alpha   73.383
_cell_angle_beta   73.383
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   97.906
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.742  0.742  0.773  1.0
  S  S3  1  0.258  0.258  0.227  1.0
[/CIF]
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