data_SnBIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   3.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBIr
_chemical_formula_sum   'Sn1 B1 Ir1'
_cell_volume   44.97
_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
  Sn  Sn2  1  0.41  0.41  0.41  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.23  0.23  0.23  1.0

data_SnBIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnBIr
_chemical_formula_sum   'Sn3 B3 Ir3'
_cell_volume   134.91
_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
  Sn  Sn0  3  0.0  0.0  0.59  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.77  1.0

Sn B Ir
IrBSn is half-Heusler structured and crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent Sn(1) atoms. There is one shorter (2.28 Å) and three longer (2.50 Å) Ir(1)-B(1) bond lengths. There is one shorter (1.74 Å) and three longer (2.76 Å) Ir(1)-Sn(1) bond lengths. B(1) is bonded in a 7-coordinate geometry to four equivalent Ir(1) and three equivalent Sn(1) atoms. All B(1)-Sn(1) bond lengths are 2.43 Å. Sn(1) is bonded in a distorted single-bond geometry to four equivalent Ir(1) and three equivalent B(1) atoms.