The material described by TlIn5Se7 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent Se(6) and two equivalent Se(7) atoms. There are five inequivalent In sites. In the first In site, In(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(7) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second In site, In(2) is bonded in a 3-coordinate geometry to one Se(5) and two equivalent Se(1) atoms. In the third In site, In(3) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(6) atoms. In the fourth In site, In(4) is bonded to one Se(6), two equivalent Se(4), and three equivalent Se(5) atoms to form edge-sharing InSe6 octahedra. In the fifth In site, In(5) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(5) and two equivalent In(2) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(5) atoms. In the third Se site, Se(3) is bonded to two equivalent In(1) and three equivalent In(5) atoms to form SeIn5 square pyramids that share corners with four equivalent Se(7)Tl2In3 trigonal bipyramids, edges with four equivalent Se(3)In5 square pyramids, and  an edgeedge with one Se(7)Tl2In3 trigonal bipyramid. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one In(3) and two equivalent In(4) atoms. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(4) atoms. In the sixth Se site, Se(6) is bonded to two equivalent Tl(1), one In(4), and two equivalent In(3) atoms to form a mixture of distorted edge and corner-sharing SeTl2In3 square pyramids. In the seventh Se site, Se(7) is bonded to two equivalent Tl(1) and three equivalent In(1) atoms to form distorted SeTl2In3 trigonal bipyramids that share corners with two equivalent Se(6)Tl2In3 square pyramids, corners with four equivalent Se(3)In5 square pyramids,  an edgeedge with one Se(3)In5 square pyramid,  an edgeedge with one Se(6)Tl2In3 square pyramid, and edges with four equivalent Se(7)Tl2In3 trigonal bipyramids. is represented by the CIF file [CIF]
data_TlIn5Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.140
_cell_length_b   9.632
_cell_length_c   18.176
_cell_angle_alpha   79.016
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   711.577
_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  0.750  0.023  0.272  1.0
  Tl  Tl1  1  0.250  0.977  0.728  1.0
  In  In2  1  0.250  0.829  0.534  1.0
  In  In3  1  0.250  0.321  0.813  1.0
  In  In4  1  0.750  0.171  0.466  1.0
  In  In5  1  0.750  0.679  0.187  1.0
  In  In6  1  0.750  0.432  0.123  1.0
  In  In7  1  0.250  0.148  0.047  1.0
  In  In8  1  0.250  0.516  0.398  1.0
  In  In9  1  0.250  0.568  0.877  1.0
  In  In10  1  0.750  0.484  0.602  1.0
  In  In11  1  0.750  0.852  0.953  1.0
  Se  Se12  1  0.750  0.264  0.728  1.0
  Se  Se13  1  0.250  0.621  0.656  1.0
  Se  Se14  1  0.750  0.669  0.467  1.0
  Se  Se15  1  0.250  0.664  0.006  1.0
  Se  Se16  1  0.250  0.331  0.533  1.0
  Se  Se17  1  0.750  0.943  0.091  1.0
  Se  Se18  1  0.750  0.336  0.994  1.0
  Se  Se19  1  0.250  0.257  0.177  1.0
  Se  Se20  1  0.250  0.736  0.272  1.0
  Se  Se21  1  0.750  0.379  0.344  1.0
  Se  Se22  1  0.250  0.030  0.409  1.0
  Se  Se23  1  0.250  0.057  0.909  1.0
  Se  Se24  1  0.750  0.970  0.591  1.0
  Se  Se25  1  0.750  0.743  0.823  1.0
[/CIF]
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The material described by TlIn5Se7 crystallizes in the monoclinic P2_1/m space group. Tl(1) is bonded in a 4-coordinate geometry to two equivalent Se(6) and two equivalent Se(7) atoms. There are five inequivalent In sites. In the first In site, In(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(7) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second In site, In(2) is bonded in a 3-coordinate geometry to one Se(5) and two equivalent Se(1) atoms. In the third In site, In(3) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(6) atoms. In the fourth In site, In(4) is bonded to one Se(6), two equivalent Se(4), and three equivalent Se(5) atoms to form edge-sharing InSe6 octahedra. In the fifth In site, In(5) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one In(5) and two equivalent In(2) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(5) atoms. In the third Se site, Se(3) is bonded to two equivalent In(1) and three equivalent In(5) atoms to form SeIn5 square pyramids that share corners with four equivalent Se(7)Tl2In3 trigonal bipyramids, edges with four equivalent Se(3)In5 square pyramids, and  an edgeedge with one Se(7)Tl2In3 trigonal bipyramid. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one In(3) and two equivalent In(4) atoms. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one In(2) and three equivalent In(4) atoms. In the sixth Se site, Se(6) is bonded to two equivalent Tl(1), one In(4), and two equivalent In(3) atoms to form a mixture of distorted edge and corner-sharing SeTl2In3 square pyramids. In the seventh Se site, Se(7) is bonded to two equivalent Tl(1) and three equivalent In(1) atoms to form distorted SeTl2In3 trigonal bipyramids that share corners with two equivalent Se(6)Tl2In3 square pyramids, corners with four equivalent Se(3)In5 square pyramids,  an edgeedge with one Se(3)In5 square pyramid,  an edgeedge with one Se(6)Tl2In3 square pyramid, and edges with four equivalent Se(7)Tl2In3 trigonal bipyramids. is represented by the CIF file [CIF]
data_TlIn5Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.140
_cell_length_b   9.632
_cell_length_c   18.176
_cell_angle_alpha   79.016
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   711.577
_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  0.750  0.023  0.272  1.0
  Tl  Tl1  1  0.250  0.977  0.728  1.0
  In  In2  1  0.250  0.829  0.534  1.0
  In  In3  1  0.250  0.321  0.813  1.0
  In  In4  1  0.750  0.171  0.466  1.0
  In  In5  1  0.750  0.679  0.187  1.0
  In  In6  1  0.750  0.432  0.123  1.0
  In  In7  1  0.250  0.148  0.047  1.0
  In  In8  1  0.250  0.516  0.398  1.0
  In  In9  1  0.250  0.568  0.877  1.0
  In  In10  1  0.750  0.484  0.602  1.0
  In  In11  1  0.750  0.852  0.953  1.0
  Se  Se12  1  0.750  0.264  0.728  1.0
  Se  Se13  1  0.250  0.621  0.656  1.0
  Se  Se14  1  0.750  0.669  0.467  1.0
  Se  Se15  1  0.250  0.664  0.006  1.0
  Se  Se16  1  0.250  0.331  0.533  1.0
  Se  Se17  1  0.750  0.943  0.091  1.0
  Se  Se18  1  0.750  0.336  0.994  1.0
  Se  Se19  1  0.250  0.257  0.177  1.0
  Se  Se20  1  0.250  0.736  0.272  1.0
  Se  Se21  1  0.750  0.379  0.344  1.0
  Se  Se22  1  0.250  0.030  0.409  1.0
  Se  Se23  1  0.250  0.057  0.909  1.0
  Se  Se24  1  0.750  0.970  0.591  1.0
  Se  Se25  1  0.750  0.743  0.823  1.0
[/CIF]
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