data_YTcBi
_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   YTcBi
_chemical_formula_sum   'Y1 Tc1 Bi1'
_cell_volume   78.97
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.41  0.41  0.41  1.0
  Bi  Bi0  1  0.7  0.7  0.7  1.0

data_YTcBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTcBi
_chemical_formula_sum   'Y3 Tc3 Bi3'
_cell_volume   236.92
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.0  0.59  1.0
  Bi  Bi2  3  0.0  0.0  0.3  1.0

Y Tc Bi
YTcBi is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to three equivalent Tc(1) and four equivalent Bi(1) atoms to form distorted YTc3Bi4 hexagonal pyramids that share corners with six equivalent Bi(1)Y4Tc4 hexagonal bipyramids, corners with six equivalent Y(1)Tc3Bi4 hexagonal pyramids, edges with three equivalent Bi(1)Y4Tc4 hexagonal bipyramids, and edges with six equivalent Y(1)Tc3Bi4 hexagonal pyramids. All Y(1)-Tc(1) bond lengths are 2.91 Å. There are three shorter (2.81 Å) and one longer (3.51 Å) Y(1)-Bi(1) bond length. Tc(1) is bonded in a 7-coordinate geometry to three equivalent Y(1) and four equivalent Bi(1) atoms. There are three shorter (2.81 Å) and one longer (3.51 Å) Tc(1)-Bi(1) bond length. Bi(1) is bonded to four equivalent Y(1) and four equivalent Tc(1) atoms to form distorted BiY4Tc4 hexagonal bipyramids that share corners with six equivalent Y(1)Tc3Bi4 hexagonal pyramids, edges with twelve equivalent Bi(1)Y4Tc4 hexagonal bipyramids, and edges with three equivalent Y(1)Tc3Bi4 hexagonal pyramids.