data_Tl3GeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71
_cell_length_b   9.97
_cell_length_c   10.72
_cell_angle_alpha   89.56
_cell_angle_beta   82.94
_cell_angle_gamma   78.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3GeTe3
_chemical_formula_sum   'Tl12 Ge4 Te12'
_cell_volume   1009.79
_cell_formula_units_Z   4
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  Tl16  1  0.09  0.51  0.95  1.0
  Tl  Tl17  1  0.37  0.52  0.68  1.0
  Tl  Tl18  1  0.42  0.98  0.6  1.0
  Tl  Tl19  1  0.5  0.5  0.61  1.0
  Tl  Tl20  1  0.19  0.39  0.74  1.0
  Tl  Tl21  1  0.14  0.57  0.76  1.0
  Tl  Tl22  1  0.81  0.04  0.88  1.0
  Tl  Tl23  1  0.75  0.22  0.89  1.0
  Tl  Tl24  1  0.44  0.11  0.02  1.0
  Tl  Tl25  1  0.53  0.63  0.04  1.0
  Tl  Tl26  1  0.57  0.09  0.96  1.0
  Tl  Tl27  1  0.86  0.1  0.69  1.0
  Ge  Ge0  1  0.65  0.19  0.17  1.0
  Ge  Ge1  1  0.68  0.08  0.4  1.0
  Ge  Ge2  1  0.27  0.53  0.23  1.0
  Ge  Ge3  1  0.29  0.42  0.46  1.0
  Te  Te4  1  0.01  0.28  0.82  1.0
  Te  Te5  1  0.71  0.8  0.19  1.0
  Te  Te6  1  0.03  0.6  0.23  1.0
  Te  Te7  1  0.51  0.7  0.74  1.0
  Te  Te8  1  0.19  0.63  0.33  1.0
  Te  Te9  1  0.11  0.09  1.0  1.0
  Te  Te10  1  0.84  0.52  0.63  1.0
  Te  Te11  1  0.75  0.98  0.3  1.0
  Te  Te12  1  0.43  0.91  0.9  1.0
  Te  Te13  1  0.92  0.01  0.4  1.0
  Te  Te14  1  0.24  0.81  0.45  1.0
  Te  Te15  1  0.93  0.33  0.81  1.0

data_Tl3GeTe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.71
_cell_length_b   9.97
_cell_length_c   10.72
_cell_angle_alpha   89.56
_cell_angle_beta   82.94
_cell_angle_gamma   78.9
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tl3GeTe3
_chemical_formula_sum   'Tl12 Ge4 Te12'
_cell_volume   1009.79
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.19  0.3  1.0
  Tl  Tl1  2  0.05  0.33  0.72  1.0
  Tl  Tl2  2  0.1  0.78  0.64  1.0
  Tl  Tl3  2  0.28  0.91  0.57  1.0
  Tl  Tl4  2  0.33  0.74  0.56  1.0
  Tl  Tl5  2  0.38  0.79  0.37  1.0
  Ge  Ge6  2  0.18  0.88  0.86  1.0
  Ge  Ge7  2  0.21  0.77  0.09  1.0
  Te  Te8  2  0.04  0.4  0.42  1.0
  Te  Te9  2  0.24  0.5  0.87  1.0
  Te  Te10  2  0.28  0.67  0.98  1.0
  Te  Te11  2  0.37  0.21  0.32  1.0
  Te  Te12  2  0.44  0.7  0.08  1.0
  Te  Te13  2  0.46  0.02  0.49  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Ge Ge Ge Ge Te Te Te Te Te Te Te Te Te Te Te Te
Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Ge Ge Ge Ge Te Te Te Te Te Te Te Te Te Te Te Te 0 4 o o o 0 5 o o o 1 3 o o o 1 15 o o o 1 19 o o o 2 26 o o o 2 24 o o o 2 19 o o o 2 13 o + o 3 15 o o o 3 19 o o o 3 22 o o o 4 5 o o o 4 15 o o o 5 22 - o o 6 7 o o o 6 11 o o o 6 21 + o o 7 11 o o o 7 12 o o + 8 10 o o - 8 12 o o o 8 21 o o - 8 24 o - - 9 14 o o o 9 24 o o - 9 19 o o - 9 17 o o o 10 12 o o + 10 24 o - o 12 13 o o o 12 23 o - o 13 23 o - o 13 25 o o o 14 20 o o o 14 15 o o o 14 18 o o o 15 20 o o o 16 27 - o o 16 21 o o o 16 22 - o o 17 23 o o o 18 20 o o o 19 24 o o o 19 22 o o o 20 26 o o o 21 27 - o o 21 24 o - o 22 27 o o o 23 25 o + o 
Tl3GeTe3 crystallizes in the triclinic P-1 space group. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Tl(5), one Tl(6), one Te(3), and two equivalent Te(1) atoms. The Tl(1)-Tl(5) bond length is 2.50 Å. The Tl(1)-Tl(6) bond length is 2.15 Å. The Tl(1)-Te(3) bond length is 3.14 Å. There is one shorter (2.93 Å) and one longer (3.08 Å) Tl(1)-Te(1) bond length. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one Tl(4), one Tl(5), one Tl(6), one Ge(1), and one Te(4) atom. The Tl(2)-Tl(4) bond length is 1.32 Å. The Tl(2)-Tl(5) bond length is 2.43 Å. The Tl(2)-Tl(6) bond length is 2.30 Å. The Tl(2)-Ge(1) bond length is 2.79 Å. The Tl(2)-Te(4) bond length is 2.56 Å. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to one Ge(2), one Te(2), and two equivalent Te(4) atoms. The Tl(3)-Ge(2) bond length is 3.35 Å. The Tl(3)-Te(2) bond length is 3.22 Å. There is one shorter (3.13 Å) and one longer (3.31 Å) Tl(3)-Te(4) bond length. In the fourth Tl site, Tl(4) is bonded in a 4-coordinate geometry to one Tl(2), one Ge(1), one Te(4), and one Te(6) atom. The Tl(4)-Ge(1) bond length is 2.99 Å. The Tl(4)-Te(4) bond length is 2.46 Å. The Tl(4)-Te(6) bond length is 3.33 Å. In the fifth Tl site, Tl(5) is bonded in a 2-coordinate geometry to one Tl(1), one Tl(2), one Tl(6), one Ge(1), and one Te(1) atom. The Tl(5)-Tl(6) bond length is 1.72 Å. The Tl(5)-Ge(1) bond length is 3.08 Å. The Tl(5)-Te(1) bond length is 2.32 Å. In the sixth Tl site, Tl(6) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), one Tl(5), and one Te(6) atom. The Tl(6)-Te(6) bond length is 3.46 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 5-coordinate geometry to one Tl(2), one Tl(4), one Tl(5), one Ge(2), and one Te(5) atom. The Ge(1)-Ge(2) bond length is 2.74 Å. The Ge(1)-Te(5) bond length is 2.56 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Tl(3), one Ge(1), one Te(3), and one Te(5) atom. The Ge(2)-Te(3) bond length is 2.28 Å. The Ge(2)-Te(5) bond length is 1.53 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 2-coordinate geometry to one Tl(5), two equivalent Tl(1), one Te(1), and one Te(6) atom. The Te(1)-Te(1) bond length is 0.80 Å. The Te(1)-Te(6) bond length is 2.78 Å. In the second Te site, Te(2) is bonded in a distorted bent 150 degrees geometry to one Tl(3) and one Te(5) atom. The Te(2)-Te(5) bond length is 2.24 Å. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Tl(1), one Ge(2), and one Te(5) atom. The Te(3)-Te(5) bond length is 2.13 Å. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Tl(2), one Tl(4), two equivalent Tl(3), one Te(4), and one Te(6) atom. The Te(4)-Te(4) bond length is 2.62 Å. The Te(4)-Te(6) bond length is 3.40 Å. In the fifth Te site, Te(5) is bonded in a distorted single-bond geometry to one Ge(1), one Ge(2), one Te(2), and one Te(3) atom. In the sixth Te site, Te(6) is bonded in a 4-coordinate geometry to one Tl(4), one Tl(6), one Te(1), and one Te(4) atom.