The material described by TlCu4Se3 crystallizes in the tetragonal P4/mmm space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) and four equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_TlCu4Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.867
_cell_length_b   3.867
_cell_length_c   10.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.498
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.162  1.0
  Cu  Cu2  1  0.000  0.500  0.838  1.0
  Cu  Cu3  1  0.500  0.000  0.162  1.0
  Cu  Cu4  1  0.500  0.000  0.838  1.0
  Se  Se5  1  0.500  0.500  0.306  1.0
  Se  Se6  1  0.500  0.500  0.694  1.0
  Se  Se7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by TlCu4Se3 crystallizes in the tetragonal P4/mmm space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) and four equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_TlCu4Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.867
_cell_length_b   3.867
_cell_length_c   10.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.498
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.500  0.162  1.0
  Cu  Cu2  1  0.000  0.500  0.838  1.0
  Cu  Cu3  1  0.500  0.000  0.162  1.0
  Cu  Cu4  1  0.500  0.000  0.838  1.0
  Se  Se5  1  0.500  0.500  0.306  1.0
  Se  Se6  1  0.500  0.500  0.694  1.0
  Se  Se7  1  0.000  0.000  0.000  1.0
[/CIF]
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