The crystal structure described by Tl6SI4 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one S(1) and four equivalent I(1) atoms to form a mixture of distorted face and corner-sharing TlSI4 square pyramids. In the second Tl site, Tl(2) is bonded to one S(1) and four equivalent I(1) atoms to form a mixture of distorted face and corner-sharing TlSI4 square pyramids. S(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. I(1) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_Tl6SI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.335
_cell_length_b   9.335
_cell_length_c   9.840
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   857.384
_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  0.695  0.898  0.500  1.0
  Tl  Tl1  1  0.305  0.102  0.500  1.0
  Tl  Tl2  1  0.602  0.805  0.000  1.0
  Tl  Tl3  1  0.102  0.695  0.500  1.0
  Tl  Tl4  1  0.898  0.305  0.500  1.0
  Tl  Tl5  1  0.195  0.602  0.000  1.0
  Tl  Tl6  1  0.805  0.398  0.000  1.0
  Tl  Tl7  1  0.398  0.195  0.000  1.0
  Tl  Tl8  1  0.000  0.000  0.794  1.0
  Tl  Tl9  1  0.500  0.500  0.706  1.0
  Tl  Tl10  1  0.000  0.000  0.206  1.0
  Tl  Tl11  1  0.500  0.500  0.294  1.0
  S  S12  1  0.000  0.000  0.500  1.0
  S  S13  1  0.500  0.500  0.000  1.0
  I  I14  1  0.166  0.334  0.750  1.0
  I  I15  1  0.666  0.166  0.750  1.0
  I  I16  1  0.334  0.834  0.750  1.0
  I  I17  1  0.834  0.666  0.750  1.0
  I  I18  1  0.834  0.666  0.250  1.0
  I  I19  1  0.334  0.834  0.250  1.0
  I  I20  1  0.666  0.166  0.250  1.0
  I  I21  1  0.166  0.334  0.250  1.0
[/CIF]
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The crystal structure described by Tl6SI4 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one S(1) and four equivalent I(1) atoms to form a mixture of distorted face and corner-sharing TlSI4 square pyramids. In the second Tl site, Tl(2) is bonded to one S(1) and four equivalent I(1) atoms to form a mixture of distorted face and corner-sharing TlSI4 square pyramids. S(1) is bonded in an octahedral geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. I(1) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_Tl6SI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.335
_cell_length_b   9.335
_cell_length_c   9.840
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   857.384
_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  0.695  0.898  0.500  1.0
  Tl  Tl1  1  0.305  0.102  0.500  1.0
  Tl  Tl2  1  0.602  0.805  0.000  1.0
  Tl  Tl3  1  0.102  0.695  0.500  1.0
  Tl  Tl4  1  0.898  0.305  0.500  1.0
  Tl  Tl5  1  0.195  0.602  0.000  1.0
  Tl  Tl6  1  0.805  0.398  0.000  1.0
  Tl  Tl7  1  0.398  0.195  0.000  1.0
  Tl  Tl8  1  0.000  0.000  0.794  1.0
  Tl  Tl9  1  0.500  0.500  0.706  1.0
  Tl  Tl10  1  0.000  0.000  0.206  1.0
  Tl  Tl11  1  0.500  0.500  0.294  1.0
  S  S12  1  0.000  0.000  0.500  1.0
  S  S13  1  0.500  0.500  0.000  1.0
  I  I14  1  0.166  0.334  0.750  1.0
  I  I15  1  0.666  0.166  0.750  1.0
  I  I16  1  0.334  0.834  0.750  1.0
  I  I17  1  0.834  0.666  0.750  1.0
  I  I18  1  0.834  0.666  0.250  1.0
  I  I19  1  0.334  0.834  0.250  1.0
  I  I20  1  0.666  0.166  0.250  1.0
  I  I21  1  0.166  0.334  0.250  1.0
[/CIF]
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