data_TlGeAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeAu3
_chemical_formula_sum   'Tl1 Ge1 Au3'
_cell_volume   124.44
_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
  Tl  Tl0  1  0.5  0.5  0.5  1.0
  Ge  Ge4  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.5  0.0  1.0
  Au  Au2  1  0.0  0.0  0.5  1.0
  Au  Au3  1  0.5  0.0  0.0  1.0

data_TlGeAu3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   TlGeAu3
_chemical_formula_sum   'Tl1 Ge1 Au3'
_cell_volume   124.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.5  0.5  0.5  1.0
  Au  Au2  3  0.0  0.5  0.5  1.0

Tl Ge Au Au Au
Au3TlGe is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Au(1) is bonded in a linear geometry to four equivalent Tl(1) and two equivalent Ge(1) atoms. There are a spread of Au(1)-Tl(1) bond distances ranging from 3.50-3.56 Å. There is one shorter (2.48 Å) and one longer (2.51 Å) Au(1)-Ge(1) bond length. Tl(1) is bonded to twelve equivalent Au(1) atoms to form distorted TlAu12 cuboctahedra that share corners with twelve equivalent Tl(1)Au12 cuboctahedra, faces with six equivalent Tl(1)Au12 cuboctahedra, and faces with eight equivalent Ge(1)Au6 octahedra. Ge(1) is bonded to six equivalent Au(1) atoms to form GeAu6 octahedra that share corners with six equivalent Ge(1)Au6 octahedra and faces with eight equivalent Tl(1)Au12 cuboctahedra. The corner-sharing octahedra are not tilted.