data_TiZnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnBi
_chemical_formula_sum   'Ti1 Zn1 Bi1'
_cell_volume   76.23
_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  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.37  0.37  0.37  1.0
  Bi  Bi0  1  0.68  0.68  0.68  1.0

data_TiZnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   11.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiZnBi
_chemical_formula_sum   'Ti3 Zn3 Bi3'
_cell_volume   228.68
_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
  Zn  Zn1  3  0.0  0.0  0.63  1.0
  Bi  Bi2  3  0.0  0.0  0.32  1.0

Ti Zn Bi
TiBiZn is half-Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent Zn(1) and four equivalent Bi(1) atoms to form distorted TiZn3Bi4 hexagonal pyramids that share corners with three equivalent Bi(1)Ti4Zn3 hexagonal pyramids, corners with six equivalent Ti(1)Zn3Bi4 hexagonal pyramids, edges with three equivalent Bi(1)Ti4Zn3 hexagonal pyramids, and edges with six equivalent Ti(1)Zn3Bi4 hexagonal pyramids. All Ti(1)-Zn(1) bond lengths are 2.77 Å. There are three shorter (2.75 Å) and one longer (3.70 Å) Ti(1)-Bi(1) bond length. Zn(1) is bonded in a hexagonal planar geometry to three equivalent Ti(1) and three equivalent Bi(1) atoms. All Zn(1)-Bi(1) bond lengths are 2.75 Å. Bi(1) is bonded to four equivalent Ti(1) and three equivalent Zn(1) atoms to form distorted BiTi4Zn3 hexagonal pyramids that share corners with three equivalent Ti(1)Zn3Bi4 hexagonal pyramids, corners with six equivalent Bi(1)Ti4Zn3 hexagonal pyramids, edges with three equivalent Ti(1)Zn3Bi4 hexagonal pyramids, and edges with six equivalent Bi(1)Ti4Zn3 hexagonal pyramids.