data_Th2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2IrOs
_chemical_formula_sum   'Th2 Ir1 Os1'
_cell_volume   91.15
_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  0.36  0.36  0.36  1.0
  Ir  Ir0  1  0.57  0.57  0.57  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0

data_Th2IrOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Th2IrOs
_chemical_formula_sum   'Th6 Ir3 Os3'
_cell_volume   273.44
_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  0.64  1.0
  Os  Os2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.43  1.0

Th Th Ir Os
Th Th Ir Os 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o o + 0 1 o + o 0 1 + o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o + + 2 3 + o + 2 3 + + o 
Th2OsIr 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 one Os(1) and one Ir(1) atom. The Th(1)-Os(1) bond length is 2.65 Å. The Th(1)-Ir(1) bond length is 2.65 Å. In the second Th site, Th(2) is bonded in a 4-coordinate geometry to three equivalent Os(1) and one Ir(1) atom. All Th(2)-Os(1) bond lengths are 2.93 Å. The Th(2)-Ir(1) bond length is 2.65 Å. Os(1) is bonded in a 4-coordinate geometry to one Th(1) and three equivalent Th(2) atoms. Ir(1) is bonded in a distorted linear geometry to one Th(1) and one Th(2) atom.