data_TlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGe
_chemical_formula_sum   'Tl2 Ge2'
_cell_volume   101.96
_cell_formula_units_Z   2
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  Tl2  1  0.71  0.71  0.71  1.0
  Tl  Tl3  1  0.56  0.56  0.56  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.85  0.85  0.85  1.0

data_TlGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlGe
_chemical_formula_sum   'Tl6 Ge6'
_cell_volume   305.87
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.29  1.0
  Tl  Tl1  3  0.0  0.0  0.44  1.0
  Ge  Ge2  3  0.0  0.0  0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.15  1.0

Tl Tl Ge Ge
Tl Tl Ge Ge 0 1 o o o 0 3 o o o 2 3 - - - 
TlGe crystallizes in the trigonal R3m space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Tl(2), one Ge(2), and three equivalent Ge(1) atoms. The Tl(1)-Tl(2) bond length is 1.88 Å. The Tl(1)-Ge(2) bond length is 1.88 Å. All Tl(1)-Ge(1) bond lengths are 3.07 Å. In the second Tl site, Tl(2) is bonded to one Tl(1) and three equivalent Ge(2) atoms to form distorted TlTlGe3 trigonal pyramids that share corners with six equivalent Tl(2)TlGe3 trigonal pyramids and edges with three equivalent Ge(1)Tl3Ge trigonal pyramids. All Tl(2)-Ge(2) bond lengths are 3.07 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to three equivalent Tl(1) and one Ge(2) atom to form distorted GeTl3Ge trigonal pyramids that share corners with six equivalent Ge(1)Tl3Ge trigonal pyramids and edges with three equivalent Tl(2)TlGe3 trigonal pyramids. The Ge(1)-Ge(2) bond length is 1.88 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Tl(1), three equivalent Tl(2), and one Ge(1) atom.