data_Th2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2ReIr
_chemical_formula_sum   'Th2 Re1 Ir1'
_cell_volume   92.25
_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
  Th  Th2  1  0.79  0.79  0.79  1.0
  Th  Th3  1  0.38  0.38  0.38  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.59  0.59  0.59  1.0

data_Th2ReIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Th2ReIr
_chemical_formula_sum   'Th6 Re3 Ir3'
_cell_volume   276.75
_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
  Th  Th0  3  0.0  0.0  0.21  1.0
  Th  Th1  3  0.0  0.0  0.62  1.0
  Re  Re2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.41  1.0

Th Th Re Ir
Th Th Re Ir 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 - - o 2 3 - o - 2 3 o - - 
Th2ReIr is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a distorted linear geometry to four equivalent Re(1) and one Ir(1) atom. There is one shorter (2.57 Å) and three longer (3.32 Å) Th(1)-Re(1) bond lengths. The Th(1)-Ir(1) bond length is 2.57 Å. In the second Th site, Th(2) is bonded in a 1-coordinate geometry to three equivalent Re(1) and one Ir(1) atom. All Th(2)-Re(1) bond lengths are 2.98 Å. The Th(2)-Ir(1) bond length is 2.57 Å. Re(1) is bonded in a 10-coordinate geometry to three equivalent Th(2), four equivalent Th(1), and three equivalent Ir(1) atoms. All Re(1)-Ir(1) bond lengths are 3.09 Å. Ir(1) is bonded in a distorted linear geometry to one Th(1), one Th(2), and three equivalent Re(1) atoms.