data_TaGeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGeBi
_chemical_formula_sum   'Ta1 Ge1 Bi1'
_cell_volume   75.3
_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  0.68  0.68  0.68  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.35  0.35  0.35  1.0

data_TaGeBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   11.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaGeBi
_chemical_formula_sum   'Ta3 Ge3 Bi3'
_cell_volume   225.91
_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
  Ta  Ta0  3  0.0  0.0  0.32  1.0
  Ge  Ge1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.65  1.0

Ta Ge Bi
TaGeBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Ta(1) is bonded to three equivalent Ge(1) and four equivalent Bi(1) atoms to form distorted TaGe3Bi4 hexagonal pyramids that share corners with three equivalent Bi(1)Ta4Ge3 hexagonal pyramids, corners with six equivalent Ta(1)Ge3Bi4 hexagonal pyramids, edges with three equivalent Bi(1)Ta4Ge3 hexagonal pyramids, and edges with six equivalent Ta(1)Ge3Bi4 hexagonal pyramids. All Ta(1)-Ge(1) bond lengths are 2.74 Å. There are three shorter (2.74 Å) and one longer (3.76 Å) Ta(1)-Bi(1) bond length. Ge(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ta(1) and three equivalent Bi(1) atoms. All Ge(1)-Bi(1) bond lengths are 2.74 Å. Bi(1) is bonded to four equivalent Ta(1) and three equivalent Ge(1) atoms to form distorted BiTa4Ge3 hexagonal pyramids that share corners with three equivalent Ta(1)Ge3Bi4 hexagonal pyramids, corners with six equivalent Bi(1)Ta4Ge3 hexagonal pyramids, edges with three equivalent Ta(1)Ge3Bi4 hexagonal pyramids, and edges with six equivalent Bi(1)Ta4Ge3 hexagonal pyramids.