data_TcBiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBiBr
_chemical_formula_sum   'Tc1 Bi1 Br1'
_cell_volume   83.23
_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
  Tc  Tc2  1  0.73  0.73  0.73  1.0
  Bi  Bi0  1  0.2  0.2  0.2  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_TcBiBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcBiBr
_chemical_formula_sum   'Tc3 Bi3 Br3'
_cell_volume   249.69
_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  0.27  1.0
  Bi  Bi1  3  0.0  0.0  0.8  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Tc Bi Br
TcBiBr is half-Heusler structured and crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 4-coordinate geometry to four equivalent Br(1) atoms. There are three shorter (2.94 Å) and one longer (3.21 Å) Tc(1)-Br(1) bond length. Bi(1) is bonded in a distorted single-bond geometry to four equivalent Br(1) atoms. There is one shorter (2.38 Å) and three longer (3.26 Å) Bi(1)-Br(1) bond lengths. Br(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tc(1) and four equivalent Bi(1) atoms.