data_LaTlRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlRe3
_chemical_formula_sum   'La1 Tl1 Re3'
_cell_volume   125.28
_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
  La  La4  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.5  0.5  0.5  1.0
  Re  Re0  1  0.5  0.0  0.5  1.0
  Re  Re1  1  0.5  0.5  0.0  1.0
  Re  Re2  1  0.0  0.5  0.5  1.0

data_LaTlRe3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   LaTlRe3
_chemical_formula_sum   'La1 Tl1 Re3'
_cell_volume   125.28
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.5  0.5  0.5  1.0
  Re  Re2  3  0.0  0.5  0.5  1.0

La Tl Re Re Re
LaRe3Tl is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to twelve equivalent Re(1) atoms to form LaRe12 cuboctahedra that share corners with twelve equivalent La(1)Re12 cuboctahedra, faces with six equivalent La(1)Re12 cuboctahedra, and faces with eight equivalent Tl(1)Re6 octahedra. There are a spread of La(1)-Re(1) bond distances ranging from 3.52-3.55 Å. Re(1) is bonded to four equivalent La(1) and two equivalent Tl(1) atoms to form a mixture of distorted edge, face, and corner-sharing ReLa4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There is one shorter (2.49 Å) and one longer (2.51 Å) Re(1)-Tl(1) bond length. 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 La(1)Re12 cuboctahedra. The corner-sharing octahedra are not tilted.