The material described by TlCrS2 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing CrS6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1) and three equivalent Tl(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Cr(1) and three equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_TlCrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.676
_cell_length_b   7.676
_cell_length_c   7.676
_cell_angle_alpha   27.126
_cell_angle_beta   27.126
_cell_angle_gamma   27.126
_symmetry_Int_Tables_number   1
_cell_volume   82.933
_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
  Tl  Tl0  1  0.834  0.834  0.834  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.391  0.391  0.391  1.0
  S  S3  1  0.609  0.609  0.609  1.0
[/CIF]
.
The material described by TlCrS2 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing CrS6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1) and three equivalent Tl(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Cr(1) and three equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_TlCrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.676
_cell_length_b   7.676
_cell_length_c   7.676
_cell_angle_alpha   27.126
_cell_angle_beta   27.126
_cell_angle_gamma   27.126
_symmetry_Int_Tables_number   1
_cell_volume   82.933
_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
  Tl  Tl0  1  0.834  0.834  0.834  1.0
  Cr  Cr1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.391  0.391  0.391  1.0
  S  S3  1  0.609  0.609  0.609  1.0
[/CIF]
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