data_TlRe3Bi
_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   TlRe3Bi
_chemical_formula_sum   'Tl1 Re3 Bi1'
_cell_volume   124.48
_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  Tl3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.5  0.0  1.0
  Re  Re1  1  0.0  0.0  0.5  1.0
  Re  Re2  1  0.5  0.0  0.0  1.0
  Bi  Bi4  1  0.5  0.5  0.5  1.0

data_TlRe3Bi
_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   TlRe3Bi
_chemical_formula_sum   'Tl1 Re3 Bi1'
_cell_volume   124.48
_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
  Re  Re1  3  0.0  0.0  0.5  1.0
  Bi  Bi2  1  0.5  0.5  0.5  1.0

Tl Re Re Re Bi
Re3TlBi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Re(1) is bonded in a linear geometry to two equivalent Tl(1) and four equivalent Bi(1) atoms. There is one shorter (2.48 Å) and one longer (2.51 Å) Re(1)-Tl(1) bond length. There are a spread of Re(1)-Bi(1) bond distances ranging from 3.51-3.56 Å. Tl(1) is bonded to six equivalent Re(1) atoms to form TlRe6 octahedra that share corners with six equivalent Tl(1)Re6 octahedra and faces with eight equivalent Bi(1)Re12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to twelve equivalent Re(1) atoms to form BiRe12 cuboctahedra that share corners with twelve equivalent Bi(1)Re12 cuboctahedra, faces with six equivalent Bi(1)Re12 cuboctahedra, and faces with eight equivalent Tl(1)Re6 octahedra.