data_TcHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHg2Sb
_chemical_formula_sum   'Tc1 Hg2 Sb1'
_cell_volume   87.59
_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  Tc3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.29  0.29  0.29  1.0
  Hg  Hg1  1  0.76  0.76  0.76  1.0
  Sb  Sb2  1  0.52  0.52  0.52  1.0

data_TcHg2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcHg2Sb
_chemical_formula_sum   'Tc3 Hg6 Sb3'
_cell_volume   262.76
_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
  Hg  Hg1  3  0.0  0.0  0.24  1.0
  Hg  Hg2  3  0.0  0.0  0.71  1.0
  Sb  Sb3  3  0.0  0.0  0.48  1.0

Tc Hg Hg Sb
Tc Hg Hg Sb 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
TcHg2Sb is Heusler structured and crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 7-coordinate geometry to three equivalent Hg(1), four equivalent Hg(2), and three equivalent Sb(1) atoms. All Tc(1)-Hg(1) bond lengths are 2.93 Å. There is one shorter (2.90 Å) and three longer (3.11 Å) Tc(1)-Hg(2) bond lengths. All Tc(1)-Sb(1) bond lengths are 3.36 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 7-coordinate geometry to three equivalent Tc(1) and four equivalent Sb(1) atoms. There is one shorter (2.90 Å) and three longer (3.11 Å) Hg(1)-Sb(1) bond lengths. In the second Hg site, Hg(2) is bonded in a body-centered cubic geometry to four equivalent Tc(1) and four equivalent Sb(1) atoms. There is one shorter (2.90 Å) and three longer (3.11 Å) Hg(2)-Sb(1) bond lengths. Sb(1) is bonded in a 11-coordinate geometry to three equivalent Tc(1), four equivalent Hg(1), and four equivalent Hg(2) atoms.