The material described by Tl2(ReSe2)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted corner and edge-sharing ReSe5 square pyramids. In the second Re site, Re(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted corner and edge-sharing ReSe5 square pyramids. In the third Re site, Re(3) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(6) atom to form distorted edge-sharing ReSe5 square pyramids. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(5), one Se(6), and two equivalent Se(2) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(5), and two equivalent Se(6) atoms. In the third Tl site, Tl(3) is bonded in a bent 120 degrees geometry to two equivalent Se(5) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Tl(2) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Re(1), one Re(2), one Re(3), and two equivalent Tl(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to one Re(1), one Re(2), one Tl(1), one Tl(2), and one Tl(3) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Re(3), one Tl(1), one Tl(2), and one Se(6) atom. is represented by the CIF file [CIF]
data_Tl2(ReSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.078
_cell_length_b   10.078
_cell_length_c   12.364
_cell_angle_alpha   89.446
_cell_angle_beta   89.446
_cell_angle_gamma   59.856
_symmetry_Int_Tables_number   1
_cell_volume   1085.937
_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  0.354  0.858  0.510  1.0
  Tl  Tl1  1  0.787  0.213  0.750  1.0
  Tl  Tl2  1  0.142  0.646  0.990  1.0
  Tl  Tl3  1  0.213  0.787  0.250  1.0
  Tl  Tl4  1  0.408  0.592  0.750  1.0
  Tl  Tl5  1  0.858  0.354  0.010  1.0
  Tl  Tl6  1  0.646  0.142  0.490  1.0
  Tl  Tl7  1  0.592  0.408  0.250  1.0
  Re  Re8  1  0.529  0.884  0.126  1.0
  Re  Re9  1  0.180  0.400  0.581  1.0
  Re  Re10  1  0.992  0.686  0.523  1.0
  Re  Re11  1  0.686  0.992  0.023  1.0
  Re  Re12  1  0.008  0.314  0.477  1.0
  Re  Re13  1  0.471  0.116  0.874  1.0
  Re  Re14  1  0.400  0.180  0.081  1.0
  Re  Re15  1  0.314  0.008  0.977  1.0
  Re  Re16  1  0.600  0.820  0.919  1.0
  Re  Re17  1  0.884  0.529  0.626  1.0
  Re  Re18  1  0.116  0.471  0.374  1.0
  Re  Re19  1  0.820  0.600  0.419  1.0
  Se  Se20  1  0.749  0.928  0.826  1.0
  Se  Se21  1  0.804  0.706  0.065  1.0
  Se  Se22  1  0.928  0.749  0.326  1.0
  Se  Se23  1  0.251  0.072  0.174  1.0
  Se  Se24  1  0.706  0.804  0.565  1.0
  Se  Se25  1  0.947  0.390  0.280  1.0
  Se  Se26  1  0.555  0.279  0.978  1.0
  Se  Se27  1  0.563  0.726  0.305  1.0
  Se  Se28  1  0.936  0.989  0.080  1.0
  Se  Se29  1  0.064  0.011  0.920  1.0
  Se  Se30  1  0.072  0.251  0.674  1.0
  Se  Se31  1  0.011  0.064  0.420  1.0
  Se  Se32  1  0.196  0.294  0.935  1.0
  Se  Se33  1  0.726  0.563  0.805  1.0
  Se  Se34  1  0.390  0.947  0.780  1.0
  Se  Se35  1  0.989  0.936  0.580  1.0
  Se  Se36  1  0.721  0.445  0.522  1.0
  Se  Se37  1  0.610  0.053  0.220  1.0
  Se  Se38  1  0.437  0.274  0.695  1.0
  Se  Se39  1  0.274  0.437  0.195  1.0
  Se  Se40  1  0.279  0.555  0.478  1.0
  Se  Se41  1  0.294  0.196  0.435  1.0
  Se  Se42  1  0.445  0.721  0.022  1.0
  Se  Se43  1  0.053  0.610  0.720  1.0
[/CIF]
.
The material described by Tl2(ReSe2)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted corner and edge-sharing ReSe5 square pyramids. In the second Re site, Re(2) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(5) atom to form a mixture of distorted corner and edge-sharing ReSe5 square pyramids. In the third Re site, Re(3) is bonded to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(6) atom to form distorted edge-sharing ReSe5 square pyramids. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Se(5), one Se(6), and two equivalent Se(2) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Se(1), two equivalent Se(5), and two equivalent Se(6) atoms. In the third Tl site, Tl(3) is bonded in a bent 120 degrees geometry to two equivalent Se(5) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Re(1), one Re(2), one Re(3), and one Tl(2) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Re(1), one Re(2), one Re(3), and two equivalent Tl(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one Re(1), one Re(2), and one Re(3) atom. In the fifth Se site, Se(5) is bonded in a 5-coordinate geometry to one Re(1), one Re(2), one Tl(1), one Tl(2), and one Tl(3) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Re(3), one Tl(1), one Tl(2), and one Se(6) atom. is represented by the CIF file [CIF]
data_Tl2(ReSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.078
_cell_length_b   10.078
_cell_length_c   12.364
_cell_angle_alpha   89.446
_cell_angle_beta   89.446
_cell_angle_gamma   59.856
_symmetry_Int_Tables_number   1
_cell_volume   1085.937
_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  0.354  0.858  0.510  1.0
  Tl  Tl1  1  0.787  0.213  0.750  1.0
  Tl  Tl2  1  0.142  0.646  0.990  1.0
  Tl  Tl3  1  0.213  0.787  0.250  1.0
  Tl  Tl4  1  0.408  0.592  0.750  1.0
  Tl  Tl5  1  0.858  0.354  0.010  1.0
  Tl  Tl6  1  0.646  0.142  0.490  1.0
  Tl  Tl7  1  0.592  0.408  0.250  1.0
  Re  Re8  1  0.529  0.884  0.126  1.0
  Re  Re9  1  0.180  0.400  0.581  1.0
  Re  Re10  1  0.992  0.686  0.523  1.0
  Re  Re11  1  0.686  0.992  0.023  1.0
  Re  Re12  1  0.008  0.314  0.477  1.0
  Re  Re13  1  0.471  0.116  0.874  1.0
  Re  Re14  1  0.400  0.180  0.081  1.0
  Re  Re15  1  0.314  0.008  0.977  1.0
  Re  Re16  1  0.600  0.820  0.919  1.0
  Re  Re17  1  0.884  0.529  0.626  1.0
  Re  Re18  1  0.116  0.471  0.374  1.0
  Re  Re19  1  0.820  0.600  0.419  1.0
  Se  Se20  1  0.749  0.928  0.826  1.0
  Se  Se21  1  0.804  0.706  0.065  1.0
  Se  Se22  1  0.928  0.749  0.326  1.0
  Se  Se23  1  0.251  0.072  0.174  1.0
  Se  Se24  1  0.706  0.804  0.565  1.0
  Se  Se25  1  0.947  0.390  0.280  1.0
  Se  Se26  1  0.555  0.279  0.978  1.0
  Se  Se27  1  0.563  0.726  0.305  1.0
  Se  Se28  1  0.936  0.989  0.080  1.0
  Se  Se29  1  0.064  0.011  0.920  1.0
  Se  Se30  1  0.072  0.251  0.674  1.0
  Se  Se31  1  0.011  0.064  0.420  1.0
  Se  Se32  1  0.196  0.294  0.935  1.0
  Se  Se33  1  0.726  0.563  0.805  1.0
  Se  Se34  1  0.390  0.947  0.780  1.0
  Se  Se35  1  0.989  0.936  0.580  1.0
  Se  Se36  1  0.721  0.445  0.522  1.0
  Se  Se37  1  0.610  0.053  0.220  1.0
  Se  Se38  1  0.437  0.274  0.695  1.0
  Se  Se39  1  0.274  0.437  0.195  1.0
  Se  Se40  1  0.279  0.555  0.478  1.0
  Se  Se41  1  0.294  0.196  0.435  1.0
  Se  Se42  1  0.445  0.721  0.022  1.0
  Se  Se43  1  0.053  0.610  0.720  1.0
[/CIF]
.