The crystal structure described by 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 4-coordinate geometry to one Te(1), one Te(2), one Te(3), and one Te(6) atom. In the second Tl site, Tl(2) is bonded in a rectangular see-saw-like geometry to one Te(1), one Te(3), one Te(5), and one Te(6) atom. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one Te(1), one Te(2), one Te(4), one Te(5), and one Te(6) atom. In the fourth Tl site, Tl(4) is bonded to one Te(1), one Te(3), one Te(4), one Te(5), and one Te(6) atom to form distorted TlTe5 square pyramids that share  a cornercorner with one Ge(1)GeTe3 tetrahedra, corners with two equivalent Ge(2)GeTe3 tetrahedra, and  an edgeedge with one Ge(1)GeTe3 tetrahedra. In the fifth Tl site, Tl(5) is bonded in a distorted rectangular see-saw-like geometry to one Te(1), one Te(2), one Te(3), and one Te(4) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one Te(2), one Te(3), one Te(4), and one Te(5) atom. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one Ge(1), one Te(4), one Te(5), and one Te(6) atom to form GeGeTe3 tetrahedra that share  a cornercorner with one Tl(4)Te5 square pyramid and  an edgeedge with one Tl(4)Te5 square pyramid. In the second Ge site, Ge(2) is bonded to one Ge(2), one Te(1), one Te(2), and one Te(3) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Tl(4)Te5 square pyramids. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(4), one Tl(5), and one Ge(2) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(3), one Tl(5), one Tl(6), and one Ge(2) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), one Tl(5), one Tl(6), and one Ge(2) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Tl(3), one Tl(4), one Tl(5), one Tl(6), and one Ge(1) atom. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), one Tl(6), and one Ge(1) atom. In the sixth Te site, Te(6) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(4), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Tl3GeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.706
_cell_length_b   9.895
_cell_length_c   10.633
_cell_angle_alpha   89.435
_cell_angle_beta   97.032
_cell_angle_gamma   100.760
_symmetry_Int_Tables_number   1
_cell_volume   995.578
_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  Tl0  1  0.188  0.842  0.839  1.0
  Tl  Tl1  1  0.812  0.158  0.161  1.0
  Tl  Tl2  1  0.311  0.717  0.239  1.0
  Tl  Tl3  1  0.689  0.283  0.761  1.0
  Tl  Tl4  1  0.511  0.625  0.650  1.0
  Tl  Tl5  1  0.489  0.375  0.350  1.0
  Tl  Tl6  1  0.887  0.953  0.650  1.0
  Tl  Tl7  1  0.113  0.047  0.350  1.0
  Tl  Tl8  1  0.903  0.572  0.342  1.0
  Tl  Tl9  1  0.097  0.428  0.658  1.0
  Tl  Tl10  1  0.642  0.773  0.089  1.0
  Tl  Tl11  1  0.358  0.227  0.911  1.0
  Ge  Ge12  1  0.576  0.016  0.415  1.0
  Ge  Ge13  1  0.909  0.572  0.983  1.0
  Ge  Ge14  1  0.091  0.428  0.017  1.0
  Ge  Ge15  1  0.424  0.984  0.585  1.0
  Te  Te16  1  0.131  0.385  0.258  1.0
  Te  Te17  1  0.689  0.441  0.079  1.0
  Te  Te18  1  0.997  0.799  0.110  1.0
  Te  Te19  1  0.311  0.559  0.921  1.0
  Te  Te20  1  0.675  0.789  0.409  1.0
  Te  Te21  1  0.325  0.211  0.591  1.0
  Te  Te22  1  0.577  0.933  0.790  1.0
  Te  Te23  1  0.423  0.067  0.210  1.0
  Te  Te24  1  0.869  0.615  0.742  1.0
  Te  Te25  1  0.782  0.223  0.473  1.0
  Te  Te26  1  0.218  0.777  0.527  1.0
  Te  Te27  1  0.003  0.201  0.890  1.0
[/CIF]
.
The crystal structure described by 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 4-coordinate geometry to one Te(1), one Te(2), one Te(3), and one Te(6) atom. In the second Tl site, Tl(2) is bonded in a rectangular see-saw-like geometry to one Te(1), one Te(3), one Te(5), and one Te(6) atom. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one Te(1), one Te(2), one Te(4), one Te(5), and one Te(6) atom. In the fourth Tl site, Tl(4) is bonded to one Te(1), one Te(3), one Te(4), one Te(5), and one Te(6) atom to form distorted TlTe5 square pyramids that share  a cornercorner with one Ge(1)GeTe3 tetrahedra, corners with two equivalent Ge(2)GeTe3 tetrahedra, and  an edgeedge with one Ge(1)GeTe3 tetrahedra. In the fifth Tl site, Tl(5) is bonded in a distorted rectangular see-saw-like geometry to one Te(1), one Te(2), one Te(3), and one Te(4) atom. In the sixth Tl site, Tl(6) is bonded in a 4-coordinate geometry to one Te(2), one Te(3), one Te(4), and one Te(5) atom. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one Ge(1), one Te(4), one Te(5), and one Te(6) atom to form GeGeTe3 tetrahedra that share  a cornercorner with one Tl(4)Te5 square pyramid and  an edgeedge with one Tl(4)Te5 square pyramid. In the second Ge site, Ge(2) is bonded to one Ge(2), one Te(1), one Te(2), and one Te(3) atom to form GeGeTe3 tetrahedra that share corners with two equivalent Tl(4)Te5 square pyramids. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(4), one Tl(5), and one Ge(2) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(3), one Tl(5), one Tl(6), and one Ge(2) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(2), one Tl(4), one Tl(5), one Tl(6), and one Ge(2) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to one Tl(3), one Tl(4), one Tl(5), one Tl(6), and one Ge(1) atom. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one Tl(2), one Tl(3), one Tl(4), one Tl(6), and one Ge(1) atom. In the sixth Te site, Te(6) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(4), and one Ge(1) atom. is represented by the CIF card [CIF]
data_Tl3GeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.706
_cell_length_b   9.895
_cell_length_c   10.633
_cell_angle_alpha   89.435
_cell_angle_beta   97.032
_cell_angle_gamma   100.760
_symmetry_Int_Tables_number   1
_cell_volume   995.578
_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  Tl0  1  0.188  0.842  0.839  1.0
  Tl  Tl1  1  0.812  0.158  0.161  1.0
  Tl  Tl2  1  0.311  0.717  0.239  1.0
  Tl  Tl3  1  0.689  0.283  0.761  1.0
  Tl  Tl4  1  0.511  0.625  0.650  1.0
  Tl  Tl5  1  0.489  0.375  0.350  1.0
  Tl  Tl6  1  0.887  0.953  0.650  1.0
  Tl  Tl7  1  0.113  0.047  0.350  1.0
  Tl  Tl8  1  0.903  0.572  0.342  1.0
  Tl  Tl9  1  0.097  0.428  0.658  1.0
  Tl  Tl10  1  0.642  0.773  0.089  1.0
  Tl  Tl11  1  0.358  0.227  0.911  1.0
  Ge  Ge12  1  0.576  0.016  0.415  1.0
  Ge  Ge13  1  0.909  0.572  0.983  1.0
  Ge  Ge14  1  0.091  0.428  0.017  1.0
  Ge  Ge15  1  0.424  0.984  0.585  1.0
  Te  Te16  1  0.131  0.385  0.258  1.0
  Te  Te17  1  0.689  0.441  0.079  1.0
  Te  Te18  1  0.997  0.799  0.110  1.0
  Te  Te19  1  0.311  0.559  0.921  1.0
  Te  Te20  1  0.675  0.789  0.409  1.0
  Te  Te21  1  0.325  0.211  0.591  1.0
  Te  Te22  1  0.577  0.933  0.790  1.0
  Te  Te23  1  0.423  0.067  0.210  1.0
  Te  Te24  1  0.869  0.615  0.742  1.0
  Te  Te25  1  0.782  0.223  0.473  1.0
  Te  Te26  1  0.218  0.777  0.527  1.0
  Te  Te27  1  0.003  0.201  0.890  1.0
[/CIF]
.