The compound described by Tl3Fe2S4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and two equivalent Tl(2) atoms. In the second S site, S(2) is bonded in a 2-coordinate geometry to two equivalent Fe(1), one Tl(1), and two equivalent Tl(2) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Fe(1) and four equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.482
_cell_length_b   10.643
_cell_length_c   11.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   900.578
_cell_formula_units_Z   4
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  0.452  0.077  0.637  1.0
  Tl  Tl1  1  0.452  0.423  0.637  1.0
  Tl  Tl2  1  0.911  0.250  0.225  1.0
  Tl  Tl3  1  0.411  0.250  0.275  1.0
  Tl  Tl4  1  0.952  0.077  0.863  1.0
  Tl  Tl5  1  0.089  0.750  0.775  1.0
  Tl  Tl6  1  0.952  0.423  0.863  1.0
  Tl  Tl7  1  0.048  0.577  0.137  1.0
  Tl  Tl8  1  0.589  0.750  0.725  1.0
  Tl  Tl9  1  0.048  0.923  0.137  1.0
  Tl  Tl10  1  0.548  0.923  0.363  1.0
  Tl  Tl11  1  0.548  0.577  0.363  1.0
  Fe  Fe12  1  0.034  0.873  0.467  1.0
  Fe  Fe13  1  0.466  0.373  0.967  1.0
  Fe  Fe14  1  0.966  0.373  0.533  1.0
  Fe  Fe15  1  0.034  0.627  0.467  1.0
  Fe  Fe16  1  0.534  0.627  0.033  1.0
  Fe  Fe17  1  0.966  0.127  0.533  1.0
  Fe  Fe18  1  0.534  0.873  0.033  1.0
  Fe  Fe19  1  0.466  0.127  0.967  1.0
  S  S20  1  0.766  0.750  0.973  1.0
  S  S21  1  0.234  0.250  0.027  1.0
  S  S22  1  0.135  0.449  0.383  1.0
  S  S23  1  0.384  0.750  0.166  1.0
  S  S24  1  0.635  0.449  0.117  1.0
  S  S25  1  0.616  0.250  0.834  1.0
  S  S26  1  0.884  0.750  0.334  1.0
  S  S27  1  0.116  0.250  0.666  1.0
  S  S28  1  0.734  0.250  0.473  1.0
  S  S29  1  0.365  0.949  0.883  1.0
  S  S30  1  0.365  0.551  0.883  1.0
  S  S31  1  0.865  0.551  0.617  1.0
  S  S32  1  0.135  0.051  0.383  1.0
  S  S33  1  0.266  0.750  0.527  1.0
  S  S34  1  0.865  0.949  0.617  1.0
  S  S35  1  0.635  0.051  0.117  1.0
[/CIF]
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The compound described by Tl3Fe2S4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(3) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and two equivalent Tl(2) atoms. In the second S site, S(2) is bonded in a 2-coordinate geometry to two equivalent Fe(1), one Tl(1), and two equivalent Tl(2) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Fe(1) and four equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.482
_cell_length_b   10.643
_cell_length_c   11.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   900.578
_cell_formula_units_Z   4
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  0.452  0.077  0.637  1.0
  Tl  Tl1  1  0.452  0.423  0.637  1.0
  Tl  Tl2  1  0.911  0.250  0.225  1.0
  Tl  Tl3  1  0.411  0.250  0.275  1.0
  Tl  Tl4  1  0.952  0.077  0.863  1.0
  Tl  Tl5  1  0.089  0.750  0.775  1.0
  Tl  Tl6  1  0.952  0.423  0.863  1.0
  Tl  Tl7  1  0.048  0.577  0.137  1.0
  Tl  Tl8  1  0.589  0.750  0.725  1.0
  Tl  Tl9  1  0.048  0.923  0.137  1.0
  Tl  Tl10  1  0.548  0.923  0.363  1.0
  Tl  Tl11  1  0.548  0.577  0.363  1.0
  Fe  Fe12  1  0.034  0.873  0.467  1.0
  Fe  Fe13  1  0.466  0.373  0.967  1.0
  Fe  Fe14  1  0.966  0.373  0.533  1.0
  Fe  Fe15  1  0.034  0.627  0.467  1.0
  Fe  Fe16  1  0.534  0.627  0.033  1.0
  Fe  Fe17  1  0.966  0.127  0.533  1.0
  Fe  Fe18  1  0.534  0.873  0.033  1.0
  Fe  Fe19  1  0.466  0.127  0.967  1.0
  S  S20  1  0.766  0.750  0.973  1.0
  S  S21  1  0.234  0.250  0.027  1.0
  S  S22  1  0.135  0.449  0.383  1.0
  S  S23  1  0.384  0.750  0.166  1.0
  S  S24  1  0.635  0.449  0.117  1.0
  S  S25  1  0.616  0.250  0.834  1.0
  S  S26  1  0.884  0.750  0.334  1.0
  S  S27  1  0.116  0.250  0.666  1.0
  S  S28  1  0.734  0.250  0.473  1.0
  S  S29  1  0.365  0.949  0.883  1.0
  S  S30  1  0.365  0.551  0.883  1.0
  S  S31  1  0.865  0.551  0.617  1.0
  S  S32  1  0.135  0.051  0.383  1.0
  S  S33  1  0.266  0.750  0.527  1.0
  S  S34  1  0.865  0.949  0.617  1.0
  S  S35  1  0.635  0.051  0.117  1.0
[/CIF]
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