The structure described by Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. There are nine inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent As(3), one Te(2), one Te(6), and two equivalent Te(7) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Nb site, Nb(2) is bonded to two equivalent As(3), one Te(1), one Te(5), and two equivalent Te(7) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Nb site, Nb(3) is bonded to two equivalent As(3), one Te(2), one Te(4), and two equivalent Te(8) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Nb site, Nb(4) is bonded to two equivalent As(3), one Te(1), one Te(3), and two equivalent Te(8) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the fifth Nb site, Nb(5) is bonded to two equivalent As(3), one Te(4), one Te(6), and two equivalent Te(9) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the sixth Nb site, Nb(6) is bonded to two equivalent As(3), one Te(3), one Te(5), and two equivalent Te(9) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the seventh Nb site, Nb(7) is bonded to one As(1), one As(2), one Te(1), one Te(2), one Te(7), and one Te(9) atom to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the eighth Nb site, Nb(8) is bonded to one As(1), one As(2), one Te(3), one Te(4), one Te(7), and one Te(8) atom to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the ninth Nb site, Nb(9) is bonded to one As(1), one As(2), one Te(5), one Te(6), one Te(8), and one Te(9) atom to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. Tl(1) is bonded in a trigonal planar geometry to one Te(2), one Te(4), and one Te(5) atom. There are three inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Nb(7), two equivalent Nb(8), and two equivalent Nb(9) atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As site, As(2) is bonded to two equivalent Nb(7), two equivalent Nb(8), and two equivalent Nb(9) atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As site, As(3) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), one Nb(5), and one Nb(6) atom to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(4), and two equivalent Nb(7) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(3), two equivalent Nb(7), and one Tl(1) atom. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Nb(4), one Nb(6), and two equivalent Nb(8) atoms. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Nb(3), one Nb(5), two equivalent Nb(8), and one Tl(1) atom. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one Nb(2), one Nb(6), two equivalent Nb(9), and one Tl(1) atom. In the sixth Te site, Te(6) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(5), and two equivalent Nb(9) atoms. In the seventh Te site, Te(7) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(7), and one Nb(8) atom. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(4), one Nb(8), and one Nb(9) atom. In the ninth Te site, Te(9) is bonded in a 4-coordinate geometry to one Nb(5), one Nb(6), one Nb(7), and one Nb(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12Tl(Te3As)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.142
_cell_length_b   11.142
_cell_length_c   10.550
_cell_angle_alpha   61.752
_cell_angle_beta   61.752
_cell_angle_gamma   37.794
_symmetry_Int_Tables_number   1
_cell_volume   695.005
_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  0.624  0.624  0.128  1.0
  Nb  Nb1  1  0.123  0.123  0.127  1.0
  Nb  Nb2  1  0.439  0.439  0.376  1.0
  Nb  Nb3  1  0.938  0.938  0.377  1.0
  Nb  Nb4  1  0.564  0.564  0.495  1.0
  Nb  Nb5  1  0.062  0.062  0.498  1.0
  Nb  Nb6  1  0.377  0.878  0.873  1.0
  Nb  Nb7  1  0.878  0.377  0.873  1.0
  Nb  Nb8  1  0.561  0.062  0.622  1.0
  Nb  Nb9  1  0.062  0.561  0.622  1.0
  Nb  Nb10  1  0.436  0.935  0.505  1.0
  Nb  Nb11  1  0.935  0.436  0.505  1.0
  Tl  Tl12  1  0.375  0.375  1.000  1.0
  Te  Te13  1  0.014  0.014  0.052  1.0
  Te  Te14  1  0.516  0.516  0.053  1.0
  Te  Te15  1  0.901  0.901  0.669  1.0
  Te  Te16  1  0.401  0.401  0.666  1.0
  Te  Te17  1  0.208  0.208  0.282  1.0
  Te  Te18  1  0.710  0.710  0.279  1.0
  Te  Te19  1  0.986  0.486  0.948  1.0
  Te  Te20  1  0.486  0.986  0.948  1.0
  Te  Te21  1  0.099  0.599  0.330  1.0
  Te  Te22  1  0.599  0.099  0.330  1.0
  Te  Te23  1  0.789  0.290  0.722  1.0
  Te  Te24  1  0.290  0.789  0.722  1.0
  As  As25  1  0.208  0.208  0.667  1.0
  As  As26  1  0.708  0.708  0.667  1.0
  As  As27  1  0.792  0.292  0.333  1.0
  As  As28  1  0.292  0.792  0.333  1.0
[/CIF]
.
The structure described by Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. There are nine inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent As(3), one Te(2), one Te(6), and two equivalent Te(7) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Nb site, Nb(2) is bonded to two equivalent As(3), one Te(1), one Te(5), and two equivalent Te(7) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the third Nb site, Nb(3) is bonded to two equivalent As(3), one Te(2), one Te(4), and two equivalent Te(8) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the fourth Nb site, Nb(4) is bonded to two equivalent As(3), one Te(1), one Te(3), and two equivalent Te(8) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the fifth Nb site, Nb(5) is bonded to two equivalent As(3), one Te(4), one Te(6), and two equivalent Te(9) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the sixth Nb site, Nb(6) is bonded to two equivalent As(3), one Te(3), one Te(5), and two equivalent Te(9) atoms to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the seventh Nb site, Nb(7) is bonded to one As(1), one As(2), one Te(1), one Te(2), one Te(7), and one Te(9) atom to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the eighth Nb site, Nb(8) is bonded to one As(1), one As(2), one Te(3), one Te(4), one Te(7), and one Te(8) atom to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the ninth Nb site, Nb(9) is bonded to one As(1), one As(2), one Te(5), one Te(6), one Te(8), and one Te(9) atom to form a mixture of distorted corner, face, and edge-sharing NbTe4As2 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. Tl(1) is bonded in a trigonal planar geometry to one Te(2), one Te(4), and one Te(5) atom. There are three inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Nb(7), two equivalent Nb(8), and two equivalent Nb(9) atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As site, As(2) is bonded to two equivalent Nb(7), two equivalent Nb(8), and two equivalent Nb(9) atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As site, As(3) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), one Nb(5), and one Nb(6) atom to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(4), and two equivalent Nb(7) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(3), two equivalent Nb(7), and one Tl(1) atom. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Nb(4), one Nb(6), and two equivalent Nb(8) atoms. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Nb(3), one Nb(5), two equivalent Nb(8), and one Tl(1) atom. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one Nb(2), one Nb(6), two equivalent Nb(9), and one Tl(1) atom. In the sixth Te site, Te(6) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(5), and two equivalent Nb(9) atoms. In the seventh Te site, Te(7) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(7), and one Nb(8) atom. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(4), one Nb(8), and one Nb(9) atom. In the ninth Te site, Te(9) is bonded in a 4-coordinate geometry to one Nb(5), one Nb(6), one Nb(7), and one Nb(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb12Tl(Te3As)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.142
_cell_length_b   11.142
_cell_length_c   10.550
_cell_angle_alpha   61.752
_cell_angle_beta   61.752
_cell_angle_gamma   37.794
_symmetry_Int_Tables_number   1
_cell_volume   695.005
_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  0.624  0.624  0.128  1.0
  Nb  Nb1  1  0.123  0.123  0.127  1.0
  Nb  Nb2  1  0.439  0.439  0.376  1.0
  Nb  Nb3  1  0.938  0.938  0.377  1.0
  Nb  Nb4  1  0.564  0.564  0.495  1.0
  Nb  Nb5  1  0.062  0.062  0.498  1.0
  Nb  Nb6  1  0.377  0.878  0.873  1.0
  Nb  Nb7  1  0.878  0.377  0.873  1.0
  Nb  Nb8  1  0.561  0.062  0.622  1.0
  Nb  Nb9  1  0.062  0.561  0.622  1.0
  Nb  Nb10  1  0.436  0.935  0.505  1.0
  Nb  Nb11  1  0.935  0.436  0.505  1.0
  Tl  Tl12  1  0.375  0.375  1.000  1.0
  Te  Te13  1  0.014  0.014  0.052  1.0
  Te  Te14  1  0.516  0.516  0.053  1.0
  Te  Te15  1  0.901  0.901  0.669  1.0
  Te  Te16  1  0.401  0.401  0.666  1.0
  Te  Te17  1  0.208  0.208  0.282  1.0
  Te  Te18  1  0.710  0.710  0.279  1.0
  Te  Te19  1  0.986  0.486  0.948  1.0
  Te  Te20  1  0.486  0.986  0.948  1.0
  Te  Te21  1  0.099  0.599  0.330  1.0
  Te  Te22  1  0.599  0.099  0.330  1.0
  Te  Te23  1  0.789  0.290  0.722  1.0
  Te  Te24  1  0.290  0.789  0.722  1.0
  As  As25  1  0.208  0.208  0.667  1.0
  As  As26  1  0.708  0.708  0.667  1.0
  As  As27  1  0.792  0.292  0.333  1.0
  As  As28  1  0.292  0.792  0.333  1.0
[/CIF]
.