The compound described by Tl6Cl4S crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one S(1) and two equivalent Cl(1) atoms. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent Cl(1) atoms. S(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. Cl(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Tl(2) atoms. is represented by the CIF file [CIF]
data_Tl6SCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   8.513
_cell_length_c   9.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   671.856
_cell_formula_units_Z   2
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  0.676  0.889  0.500  1.0
  Tl  Tl1  1  0.324  0.111  0.500  1.0
  Tl  Tl2  1  0.611  0.824  0.000  1.0
  Tl  Tl3  1  0.111  0.676  0.500  1.0
  Tl  Tl4  1  0.889  0.324  0.500  1.0
  Tl  Tl5  1  0.176  0.611  0.000  1.0
  Tl  Tl6  1  0.824  0.389  0.000  1.0
  Tl  Tl7  1  0.389  0.176  0.000  1.0
  Tl  Tl8  1  0.000  0.000  0.806  1.0
  Tl  Tl9  1  0.500  0.500  0.694  1.0
  Tl  Tl10  1  0.000  0.000  0.194  1.0
  Tl  Tl11  1  0.500  0.500  0.306  1.0
  S  S12  1  0.000  0.000  0.500  1.0
  S  S13  1  0.500  0.500  0.000  1.0
  Cl  Cl14  1  0.172  0.328  0.750  1.0
  Cl  Cl15  1  0.672  0.172  0.750  1.0
  Cl  Cl16  1  0.328  0.828  0.750  1.0
  Cl  Cl17  1  0.828  0.672  0.750  1.0
  Cl  Cl18  1  0.828  0.672  0.250  1.0
  Cl  Cl19  1  0.328  0.828  0.250  1.0
  Cl  Cl20  1  0.672  0.172  0.250  1.0
  Cl  Cl21  1  0.172  0.328  0.250  1.0
[/CIF]
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The compound described by Tl6Cl4S crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one S(1) and two equivalent Cl(1) atoms. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one S(1) and four equivalent Cl(1) atoms. S(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. Cl(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Tl(2) atoms. is represented by the CIF file [CIF]
data_Tl6SCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   8.513
_cell_length_c   9.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   671.856
_cell_formula_units_Z   2
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  0.676  0.889  0.500  1.0
  Tl  Tl1  1  0.324  0.111  0.500  1.0
  Tl  Tl2  1  0.611  0.824  0.000  1.0
  Tl  Tl3  1  0.111  0.676  0.500  1.0
  Tl  Tl4  1  0.889  0.324  0.500  1.0
  Tl  Tl5  1  0.176  0.611  0.000  1.0
  Tl  Tl6  1  0.824  0.389  0.000  1.0
  Tl  Tl7  1  0.389  0.176  0.000  1.0
  Tl  Tl8  1  0.000  0.000  0.806  1.0
  Tl  Tl9  1  0.500  0.500  0.694  1.0
  Tl  Tl10  1  0.000  0.000  0.194  1.0
  Tl  Tl11  1  0.500  0.500  0.306  1.0
  S  S12  1  0.000  0.000  0.500  1.0
  S  S13  1  0.500  0.500  0.000  1.0
  Cl  Cl14  1  0.172  0.328  0.750  1.0
  Cl  Cl15  1  0.672  0.172  0.750  1.0
  Cl  Cl16  1  0.328  0.828  0.750  1.0
  Cl  Cl17  1  0.828  0.672  0.750  1.0
  Cl  Cl18  1  0.828  0.672  0.250  1.0
  Cl  Cl19  1  0.328  0.828  0.250  1.0
  Cl  Cl20  1  0.672  0.172  0.250  1.0
  Cl  Cl21  1  0.172  0.328  0.250  1.0
[/CIF]
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