The compound described by Nb6TlSe8 crystallizes in the trigonal P-3 space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb6TlSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.200
_cell_length_b   10.200
_cell_length_c   3.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   315.340
_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
  Nb  Nb0  1  0.105  0.617  0.251  1.0
  Nb  Nb1  1  0.513  0.895  0.251  1.0
  Nb  Nb2  1  0.383  0.487  0.251  1.0
  Nb  Nb3  1  0.895  0.383  0.749  1.0
  Nb  Nb4  1  0.487  0.105  0.749  1.0
  Nb  Nb5  1  0.617  0.513  0.749  1.0
  Tl  Tl6  1  0.000  0.000  0.500  1.0
  Se  Se7  1  0.281  0.940  0.248  1.0
  Se  Se8  1  0.659  0.719  0.248  1.0
  Se  Se9  1  0.060  0.341  0.248  1.0
  Se  Se10  1  0.719  0.060  0.752  1.0
  Se  Se11  1  0.341  0.281  0.752  1.0
  Se  Se12  1  0.940  0.659  0.752  1.0
  Se  Se13  1  0.667  0.333  0.249  1.0
  Se  Se14  1  0.333  0.667  0.751  1.0
[/CIF]
.
The compound described by Nb6TlSe8 crystallizes in the trigonal P-3 space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb6TlSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.200
_cell_length_b   10.200
_cell_length_c   3.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   315.340
_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
  Nb  Nb0  1  0.105  0.617  0.251  1.0
  Nb  Nb1  1  0.513  0.895  0.251  1.0
  Nb  Nb2  1  0.383  0.487  0.251  1.0
  Nb  Nb3  1  0.895  0.383  0.749  1.0
  Nb  Nb4  1  0.487  0.105  0.749  1.0
  Nb  Nb5  1  0.617  0.513  0.749  1.0
  Tl  Tl6  1  0.000  0.000  0.500  1.0
  Se  Se7  1  0.281  0.940  0.248  1.0
  Se  Se8  1  0.659  0.719  0.248  1.0
  Se  Se9  1  0.060  0.341  0.248  1.0
  Se  Se10  1  0.719  0.060  0.752  1.0
  Se  Se11  1  0.341  0.281  0.752  1.0
  Se  Se12  1  0.940  0.659  0.752  1.0
  Se  Se13  1  0.667  0.333  0.249  1.0
  Se  Se14  1  0.333  0.667  0.751  1.0
[/CIF]
.