data_TaSnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnBi
_chemical_formula_sum   'Ta1 Sn1 Bi1'
_cell_volume   84.3
_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
  Ta  Ta2  1  0.22  0.22  0.22  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.74  0.74  0.74  1.0

data_TaSnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaSnBi
_chemical_formula_sum   'Ta3 Sn3 Bi3'
_cell_volume   252.89
_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
  Ta  Ta0  3  0.0  0.0  0.78  1.0
  Sn  Sn1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.26  1.0

Ta Sn Bi
Ta Sn Bi 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 - o - 1 2 o - - 
TaSnBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 10-coordinate geometry to four equivalent Sn(1) and six equivalent Bi(1) atoms. There is one shorter (2.65 Å) and three longer (3.15 Å) Ta(1)-Sn(1) bond lengths. There are three shorter (3.35 Å) and three longer (3.62 Å) Ta(1)-Bi(1) bond lengths. Sn(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ta(1) and four equivalent Bi(1) atoms. There are three shorter (2.98 Å) and one longer (3.13 Å) Sn(1)-Bi(1) bond length. Bi(1) is bonded in a 10-coordinate geometry to six equivalent Ta(1) and four equivalent Sn(1) atoms.