data_GdTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdTl2Re
_chemical_formula_sum   'Gd1 Tl2 Re1'
_cell_volume   86.11
_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
  Gd  Gd0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.75  0.75  0.75  1.0
  Tl  Tl3  1  0.26  0.26  0.26  1.0
  Re  Re1  1  0.5  0.5  0.5  1.0

data_GdTl2Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GdTl2Re
_chemical_formula_sum   'Gd3 Tl6 Re3'
_cell_volume   258.33
_cell_formula_units_Z   3
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
  Gd  Gd0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.25  1.0
  Tl  Tl2  3  0.0  0.0  0.74  1.0
  Re  Re3  3  0.0  0.0  0.5  1.0

Gd Tl Tl Re
GdReTl2 is Heusler structured and crystallizes in the trigonal R3m space group. Gd(1) is bonded in a distorted body-centered cubic geometry to six equivalent Re(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. There are three shorter (3.47 Å) and three longer (3.54 Å) Gd(1)-Re(1) bond lengths. There is one shorter (3.01 Å) and three longer (3.05 Å) Gd(1)-Tl(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.12 Å) Gd(1)-Tl(2) bond length. Re(1) is bonded in a distorted body-centered cubic geometry to six equivalent Gd(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. There is one shorter (3.01 Å) and three longer (3.05 Å) Re(1)-Tl(1) bond lengths. There is one shorter (3.01 Å) and three longer (3.05 Å) Re(1)-Tl(2) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a body-centered cubic geometry to four equivalent Gd(1) and four equivalent Re(1) atoms. In the second Tl site, Tl(2) is bonded in a body-centered cubic geometry to four equivalent Gd(1) and four equivalent Re(1) atoms.