data_TmHf2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmHf2Re
_chemical_formula_sum   'Tm1 Hf2 Re1'
_cell_volume   80.78
_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
  Tm  Tm3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.72  0.72  0.72  1.0
  Hf  Hf1  1  0.15  0.15  0.15  1.0
  Re  Re2  1  0.43  0.43  0.43  1.0

data_TmHf2Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmHf2Re
_chemical_formula_sum   'Tm3 Hf6 Re3'
_cell_volume   242.34
_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
  Tm  Tm0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.28  1.0
  Hf  Hf2  3  0.0  0.0  0.85  1.0
  Re  Re3  3  0.0  0.0  0.57  1.0

Tm Hf Hf Re
Tm Hf Hf Re 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 1 - - - 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o 
TmHf2Re is Heusler structured and crystallizes in the trigonal R3m space group. Tm(1) is bonded in a single-bond geometry to one Hf(2), four equivalent Hf(1), and three equivalent Re(1) atoms. The Tm(1)-Hf(2) bond length is 1.74 Å. There are three shorter (2.86 Å) and one longer (3.38 Å) Tm(1)-Hf(1) bond length. All Tm(1)-Re(1) bond lengths are 3.03 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 11-coordinate geometry to four equivalent Tm(1), three equivalent Hf(2), and four equivalent Re(1) atoms. All Hf(1)-Hf(2) bond lengths are 3.03 Å. There are three shorter (2.86 Å) and one longer (3.38 Å) Hf(1)-Re(1) bond length. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Tm(1), three equivalent Hf(1), and four equivalent Re(1) atoms. There are three shorter (2.86 Å) and one longer (3.38 Å) Hf(2)-Re(1) bond length. Re(1) is bonded in a 11-coordinate geometry to three equivalent Tm(1), four equivalent Hf(1), and four equivalent Hf(2) atoms.