data_GaSiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSiHg
_chemical_formula_sum   'Ga1 Si1 Hg1'
_cell_volume   65.35
_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
  Ga  Ga0  1  0.8  0.8  0.8  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.6  0.6  0.6  1.0

data_GaSiHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaSiHg
_chemical_formula_sum   'Ga3 Si3 Hg3'
_cell_volume   196.05
_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
  Ga  Ga0  3  0.0  0.0  0.2  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.4  1.0

Ga Si Hg
Ga Si Hg 0 2 o o o 0 1 + + + 0 1 + + o 0 1 o + + 0 1 + o + 1 2 - - o 1 2 - o - 1 2 o - - 
HgGaSi is half-Heusler structured and crystallizes in the trigonal R3m space group. Hg(1) is bonded in a distorted single-bond geometry to four equivalent Ga(1) and three equivalent Si(1) atoms. There is one shorter (2.18 Å) and three longer (3.02 Å) Hg(1)-Ga(1) bond lengths. All Hg(1)-Si(1) bond lengths are 2.72 Å. Ga(1) is bonded in a distorted linear geometry to four equivalent Hg(1) and four equivalent Si(1) atoms. There is one shorter (2.26 Å) and three longer (2.97 Å) Ga(1)-Si(1) bond lengths. Si(1) is bonded in a 7-coordinate geometry to three equivalent Hg(1) and four equivalent Ga(1) atoms.