data_Tm2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2AsIr
_chemical_formula_sum   'Tm2 As1 Ir1'
_cell_volume   82.45
_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  Tm2  1  0.18  0.18  0.18  1.0
  Tm  Tm3  1  0.73  0.73  0.73  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.45  0.45  0.45  1.0

data_Tm2AsIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tm2AsIr
_chemical_formula_sum   'Tm6 As3 Ir3'
_cell_volume   247.36
_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  0.27  1.0
  Tm  Tm1  3  0.0  0.0  0.82  1.0
  As  As2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.55  1.0

Tm Tm As Ir
Tm2IrAs 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 distorted single-bond geometry to four equivalent Ir(1) and one As(1) atom. There are three shorter (2.91 Å) and one longer (3.26 Å) Tm(1)-Ir(1) bond length. The Tm(1)-As(1) bond length is 2.18 Å. In the second Tm site, Tm(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ir(1) and four equivalent As(1) atoms. There are three shorter (2.91 Å) and one longer (3.26 Å) Tm(2)-Ir(1) bond length. There are three shorter (2.91 Å) and one longer (3.26 Å) Tm(2)-As(1) bond length. Ir(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1) and four equivalent Tm(2) atoms. As(1) is bonded in a distorted single-bond geometry to one Tm(1) and four equivalent Tm(2) atoms.