The material structure described by TlCu5Se3 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form distorted corner-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to three equivalent Se(2) atoms. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and four equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent Cu(2), three equivalent Cu(3), and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlCu5Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.924
_cell_length_b   12.924
_cell_length_c   3.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   659.435
_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  0.107  0.107  0.000  1.0
  Tl  Tl1  1  0.607  0.393  0.500  1.0
  Tl  Tl2  1  0.393  0.607  0.500  1.0
  Tl  Tl3  1  0.893  0.893  0.000  1.0
  Cu  Cu4  1  0.180  0.820  0.000  1.0
  Cu  Cu5  1  0.320  0.320  0.500  1.0
  Cu  Cu6  1  0.680  0.680  0.500  1.0
  Cu  Cu7  1  0.820  0.180  0.000  1.0
  Cu  Cu8  1  0.421  0.213  0.000  1.0
  Cu  Cu9  1  0.713  0.079  0.500  1.0
  Cu  Cu10  1  0.287  0.921  0.500  1.0
  Cu  Cu11  1  0.579  0.787  0.000  1.0
  Cu  Cu12  1  0.079  0.713  0.500  1.0
  Cu  Cu13  1  0.921  0.287  0.500  1.0
  Cu  Cu14  1  0.213  0.421  0.000  1.0
  Cu  Cu15  1  0.787  0.579  0.000  1.0
  Cu  Cu16  1  0.397  0.014  0.000  1.0
  Cu  Cu17  1  0.514  0.103  0.500  1.0
  Cu  Cu18  1  0.486  0.897  0.500  1.0
  Cu  Cu19  1  0.603  0.986  0.000  1.0
  Cu  Cu20  1  0.103  0.514  0.500  1.0
  Cu  Cu21  1  0.897  0.486  0.500  1.0
  Cu  Cu22  1  0.014  0.397  0.000  1.0
  Cu  Cu23  1  0.986  0.603  0.000  1.0
  Se  Se24  1  0.399  0.399  0.000  1.0
  Se  Se25  1  0.899  0.101  0.500  1.0
  Se  Se26  1  0.101  0.899  0.500  1.0
  Se  Se27  1  0.601  0.601  0.000  1.0
  Se  Se28  1  0.175  0.618  0.000  1.0
  Se  Se29  1  0.118  0.325  0.500  1.0
  Se  Se30  1  0.882  0.675  0.500  1.0
  Se  Se31  1  0.825  0.382  0.000  1.0
  Se  Se32  1  0.325  0.118  0.500  1.0
  Se  Se33  1  0.675  0.882  0.500  1.0
  Se  Se34  1  0.618  0.175  0.000  1.0
  Se  Se35  1  0.382  0.825  0.000  1.0
[/CIF]
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The material structure described by TlCu5Se3 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form distorted corner-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to three equivalent Se(2) atoms. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), and four equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent Cu(2), three equivalent Cu(3), and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlCu5Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.924
_cell_length_b   12.924
_cell_length_c   3.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   659.435
_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  0.107  0.107  0.000  1.0
  Tl  Tl1  1  0.607  0.393  0.500  1.0
  Tl  Tl2  1  0.393  0.607  0.500  1.0
  Tl  Tl3  1  0.893  0.893  0.000  1.0
  Cu  Cu4  1  0.180  0.820  0.000  1.0
  Cu  Cu5  1  0.320  0.320  0.500  1.0
  Cu  Cu6  1  0.680  0.680  0.500  1.0
  Cu  Cu7  1  0.820  0.180  0.000  1.0
  Cu  Cu8  1  0.421  0.213  0.000  1.0
  Cu  Cu9  1  0.713  0.079  0.500  1.0
  Cu  Cu10  1  0.287  0.921  0.500  1.0
  Cu  Cu11  1  0.579  0.787  0.000  1.0
  Cu  Cu12  1  0.079  0.713  0.500  1.0
  Cu  Cu13  1  0.921  0.287  0.500  1.0
  Cu  Cu14  1  0.213  0.421  0.000  1.0
  Cu  Cu15  1  0.787  0.579  0.000  1.0
  Cu  Cu16  1  0.397  0.014  0.000  1.0
  Cu  Cu17  1  0.514  0.103  0.500  1.0
  Cu  Cu18  1  0.486  0.897  0.500  1.0
  Cu  Cu19  1  0.603  0.986  0.000  1.0
  Cu  Cu20  1  0.103  0.514  0.500  1.0
  Cu  Cu21  1  0.897  0.486  0.500  1.0
  Cu  Cu22  1  0.014  0.397  0.000  1.0
  Cu  Cu23  1  0.986  0.603  0.000  1.0
  Se  Se24  1  0.399  0.399  0.000  1.0
  Se  Se25  1  0.899  0.101  0.500  1.0
  Se  Se26  1  0.101  0.899  0.500  1.0
  Se  Se27  1  0.601  0.601  0.000  1.0
  Se  Se28  1  0.175  0.618  0.000  1.0
  Se  Se29  1  0.118  0.325  0.500  1.0
  Se  Se30  1  0.882  0.675  0.500  1.0
  Se  Se31  1  0.825  0.382  0.000  1.0
  Se  Se32  1  0.325  0.118  0.500  1.0
  Se  Se33  1  0.675  0.882  0.500  1.0
  Se  Se34  1  0.618  0.175  0.000  1.0
  Se  Se35  1  0.382  0.825  0.000  1.0
[/CIF]
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