data_TiSnBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnBiIr
_chemical_formula_sum   'Ti1 Sn1 Bi1 Ir1'
_cell_volume   81.9
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.45  0.45  0.45  1.0
  Bi  Bi0  1  0.72  0.72  0.72  1.0
  Ir  Ir1  1  0.17  0.17  0.17  1.0

data_TiSnBiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSnBiIr
_chemical_formula_sum   'Ti3 Sn3 Bi3 Ir3'
_cell_volume   245.69
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  3  0.0  0.0  0.55  1.0
  Bi  Bi2  3  0.0  0.0  0.28  1.0
  Ir  Ir3  3  0.0  0.0  0.83  1.0

Ti Sn Bi Ir
TiIrSnBi crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted single-bond geometry to one Ir(1), three equivalent Sn(1), and four equivalent Bi(1) atoms. The Ti(1)-Ir(1) bond length is 2.03 Å. All Ti(1)-Sn(1) bond lengths are 3.12 Å. There are three shorter (2.89 Å) and one longer (3.30 Å) Ti(1)-Bi(1) bond length. Ir(1) is bonded in a single-bond geometry to one Ti(1), four equivalent Sn(1), and three equivalent Bi(1) atoms. There are three shorter (2.89 Å) and one longer (3.30 Å) Ir(1)-Sn(1) bond length. All Ir(1)-Bi(1) bond lengths are 3.12 Å. Sn(1) is bonded in a 11-coordinate geometry to three equivalent Ti(1), four equivalent Ir(1), and four equivalent Bi(1) atoms. There are three shorter (2.89 Å) and one longer (3.30 Å) Sn(1)-Bi(1) bond length. Bi(1) is bonded in a 11-coordinate geometry to four equivalent Ti(1), three equivalent Ir(1), and four equivalent Sn(1) atoms.