The crystal structure described by TlBiTeSe is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent Te(1) and four equivalent Se(1) atoms to form TlTe2Se4 octahedra that share corners with six equivalent Tl(1)Te2Se4 octahedra, edges with four equivalent Tl(1)Te2Se4 octahedra, and edges with eight equivalent Bi(1)Te4Se2 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form BiTe4Se2 octahedra that share corners with six equivalent Bi(1)Te4Se2 octahedra, edges with four equivalent Bi(1)Te4Se2 octahedra, and edges with eight equivalent Tl(1)Te2Se4 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to two equivalent Tl(1) and four equivalent Bi(1) atoms to form TeTl2Bi4 octahedra that share corners with six equivalent Te(1)Tl2Bi4 octahedra, edges with four equivalent Te(1)Tl2Bi4 octahedra, and edges with eight equivalent Se(1)Tl4Bi2 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to four equivalent Tl(1) and two equivalent Bi(1) atoms to form SeTl4Bi2 octahedra that share corners with six equivalent Se(1)Tl4Bi2 octahedra, edges with four equivalent Se(1)Tl4Bi2 octahedra, and edges with eight equivalent Te(1)Tl2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TlBiTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.516
_cell_length_b   4.516
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.655
_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  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Te  Te2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by TlBiTeSe is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. Tl(1) is bonded to two equivalent Te(1) and four equivalent Se(1) atoms to form TlTe2Se4 octahedra that share corners with six equivalent Tl(1)Te2Se4 octahedra, edges with four equivalent Tl(1)Te2Se4 octahedra, and edges with eight equivalent Bi(1)Te4Se2 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form BiTe4Se2 octahedra that share corners with six equivalent Bi(1)Te4Se2 octahedra, edges with four equivalent Bi(1)Te4Se2 octahedra, and edges with eight equivalent Tl(1)Te2Se4 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to two equivalent Tl(1) and four equivalent Bi(1) atoms to form TeTl2Bi4 octahedra that share corners with six equivalent Te(1)Tl2Bi4 octahedra, edges with four equivalent Te(1)Tl2Bi4 octahedra, and edges with eight equivalent Se(1)Tl4Bi2 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to four equivalent Tl(1) and two equivalent Bi(1) atoms to form SeTl4Bi2 octahedra that share corners with six equivalent Se(1)Tl4Bi2 octahedra, edges with four equivalent Se(1)Tl4Bi2 octahedra, and edges with eight equivalent Te(1)Tl2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TlBiTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.516
_cell_length_b   4.516
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.655
_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  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Te  Te2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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