data_TiNbGaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbGaHg
_chemical_formula_sum   'Ti1 Nb1 Ga1 Hg1'
_cell_volume   71.45
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.29  0.29  0.29  1.0
  Ga  Ga0  1  0.65  0.65  0.65  1.0
  Hg  Hg1  1  0.94  0.94  0.94  1.0

data_TiNbGaHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiNbGaHg
_chemical_formula_sum   'Ti3 Nb3 Ga3 Hg3'
_cell_volume   214.34
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.71  1.0
  Ga  Ga2  3  0.0  0.0  0.35  1.0
  Hg  Hg3  3  0.0  0.0  0.06  1.0

Ti Nb Ga Hg
TiNbHgGa crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to four equivalent Nb(1), one Hg(1), and three equivalent Ga(1) atoms. There are three shorter (2.73 Å) and one longer (3.35 Å) Ti(1)-Nb(1) bond length. The Ti(1)-Hg(1) bond length is 0.68 Å. All Ti(1)-Ga(1) bond lengths are 2.70 Å. Nb(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Hg(1), and three equivalent Ga(1) atoms. All Nb(1)-Hg(1) bond lengths are 2.70 Å. All Nb(1)-Ga(1) bond lengths are 2.70 Å. Hg(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Nb(1), and three equivalent Ga(1) atoms. All Hg(1)-Ga(1) bond lengths are 2.73 Å. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Nb(1), and three equivalent Hg(1) atoms.