The compound described by CuTlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent Tl(1)Se4 tetrahedra. Tl(1) is bonded to four equivalent Se(1) atoms to form TlSe4 tetrahedra that share corners with four equivalent Tl(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent Tl(1) atoms to form corner-sharing SeTl2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_TlCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   5.887
_cell_length_c   7.245
_cell_angle_alpha   113.984
_cell_angle_beta   113.971
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   205.500
_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  0.500  0.500  0.000  1.0
  Tl  Tl1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  1.000  0.000  1.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.329  0.375  0.250  1.0
  Se  Se5  1  0.921  0.875  0.250  1.0
  Se  Se6  1  0.125  0.671  0.750  1.0
  Se  Se7  1  0.625  0.079  0.750  1.0
[/CIF]
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The compound described by CuTlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent Tl(1)Se4 tetrahedra. Tl(1) is bonded to four equivalent Se(1) atoms to form TlSe4 tetrahedra that share corners with four equivalent Tl(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent Tl(1) atoms to form corner-sharing SeTl2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_TlCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.887
_cell_length_b   5.887
_cell_length_c   7.245
_cell_angle_alpha   113.984
_cell_angle_beta   113.971
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   205.500
_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  0.500  0.500  0.000  1.0
  Tl  Tl1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  1.000  0.000  1.000  1.0
  Cu  Cu3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.329  0.375  0.250  1.0
  Se  Se5  1  0.921  0.875  0.250  1.0
  Se  Se6  1  0.125  0.671  0.750  1.0
  Se  Se7  1  0.625  0.079  0.750  1.0
[/CIF]
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