data_TcBiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBiSb
_chemical_formula_sum   'Tc1 Bi1 Sb1'
_cell_volume   79.34
_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
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.41  0.41  0.41  1.0
  Sb  Sb1  1  0.71  0.71  0.71  1.0

data_TcBiSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcBiSb
_chemical_formula_sum   'Tc3 Bi3 Sb3'
_cell_volume   238.02
_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
  Tc  Tc0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.59  1.0
  Sb  Sb2  3  0.0  0.0  0.29  1.0

Tc Bi Sb
Tc Bi Sb 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 
TcBiSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Tc(1) is bonded to three equivalent Bi(1) and four equivalent Sb(1) atoms to form distorted TcBi3Sb4 hexagonal pyramids that share corners with six equivalent Sb(1)Tc4Bi4 hexagonal bipyramids, corners with four equivalent Bi(1)Tc3Sb4 hexagonal pyramids, corners with six equivalent Tc(1)Bi3Sb4 hexagonal pyramids, edges with three equivalent Sb(1)Tc4Bi4 hexagonal bipyramids, edges with six equivalent Tc(1)Bi3Sb4 hexagonal pyramids, and edges with six equivalent Bi(1)Tc3Sb4 hexagonal pyramids. All Tc(1)-Bi(1) bond lengths are 2.93 Å. There are three shorter (2.82 Å) and one longer (3.48 Å) Tc(1)-Sb(1) bond length. Bi(1) is bonded to three equivalent Tc(1) and four equivalent Sb(1) atoms to form distorted BiTc3Sb4 hexagonal pyramids that share corners with six equivalent Sb(1)Tc4Bi4 hexagonal bipyramids, corners with four equivalent Tc(1)Bi3Sb4 hexagonal pyramids, corners with six equivalent Bi(1)Tc3Sb4 hexagonal pyramids, edges with three equivalent Sb(1)Tc4Bi4 hexagonal bipyramids, edges with six equivalent Tc(1)Bi3Sb4 hexagonal pyramids, and edges with six equivalent Bi(1)Tc3Sb4 hexagonal pyramids. There are three shorter (2.82 Å) and one longer (3.48 Å) Bi(1)-Sb(1) bond length. Sb(1) is bonded to four equivalent Tc(1) and four equivalent Bi(1) atoms to form distorted SbTc4Bi4 hexagonal bipyramids that share corners with six equivalent Tc(1)Bi3Sb4 hexagonal pyramids, corners with six equivalent Bi(1)Tc3Sb4 hexagonal pyramids, edges with twelve equivalent Sb(1)Tc4Bi4 hexagonal bipyramids, edges with three equivalent Tc(1)Bi3Sb4 hexagonal pyramids, and edges with three equivalent Bi(1)Tc3Sb4 hexagonal pyramids.