data_Tm2ZrRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2ZrRe
_chemical_formula_sum   'Tm2 Zr1 Re1'
_cell_volume   80.93
_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  Tm1  1  0.72  0.72  0.72  1.0
  Tm  Tm2  1  0.15  0.15  0.15  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.43  0.43  0.43  1.0

data_Tm2ZrRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_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   Tm2ZrRe
_chemical_formula_sum   'Tm6 Zr3 Re3'
_cell_volume   242.8
_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  0.28  1.0
  Tm  Tm1  3  0.0  0.0  0.85  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.57  1.0

Tm Tm Zr Re
Tm2ZrRe is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 11-coordinate geometry to three equivalent Tm(2), four equivalent Zr(1), and four equivalent Re(1) atoms. All Tm(1)-Tm(2) bond lengths are 3.04 Å. There are three shorter (2.87 Å) and one longer (3.37 Å) Tm(1)-Zr(1) bond length. There are three shorter (2.87 Å) and one longer (3.37 Å) Tm(1)-Re(1) bond length. In the second Tm site, Tm(2) is bonded in a distorted single-bond geometry to three equivalent Tm(1), one Zr(1), and four equivalent Re(1) atoms. The Tm(2)-Zr(1) bond length is 1.78 Å. There are three shorter (2.87 Å) and one longer (3.37 Å) Tm(2)-Re(1) bond length. Zr(1) is bonded in a single-bond geometry to one Tm(2), four equivalent Tm(1), and three equivalent Re(1) atoms. All Zr(1)-Re(1) bond lengths are 3.04 Å. Re(1) is bonded in a 11-coordinate geometry to four equivalent Tm(1), four equivalent Tm(2), and three equivalent Zr(1) atoms.