data_Ga2SnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2SnHg
_chemical_formula_sum   'Ga2 Sn1 Hg1'
_cell_volume   99.83
_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  0.84  0.84  0.84  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.68  0.68  0.68  1.0
  Hg  Hg2  1  0.52  0.52  0.52  1.0

data_Ga2SnHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ga2SnHg
_chemical_formula_sum   'Ga6 Sn3 Hg3'
_cell_volume   299.5
_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  -0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.16  1.0
  Sn  Sn2  3  0.0  0.0  0.32  1.0
  Hg  Hg3  3  0.0  0.0  0.48  1.0

Ga Ga Sn Hg
Ga Ga Sn Hg 0 2 o o o 0 1 + + + 2 3 o o o 
HgGa2Sn crystallizes in the trigonal R3m space group. Hg(1) is bonded to three equivalent Ga(1) and one Sn(1) atom to form HgGa3Sn trigonal pyramids that share  a cornercorner with one Ga(1)GaSnHg3 trigonal bipyramid, corners with three equivalent Sn(1)Ga4Hg trigonal bipyramids, corners with six equivalent Hg(1)Ga3Sn trigonal pyramids, and edges with three equivalent Ga(2)GaSn3 trigonal pyramids. All Hg(1)-Ga(1) bond lengths are 3.01 Å. The Hg(1)-Sn(1) bond length is 2.03 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent Hg(1), one Ga(2), and one Sn(1) atom to form distorted GaGaSnHg3 trigonal bipyramids that share corners with six equivalent Ga(1)GaSnHg3 trigonal bipyramids,  a cornercorner with one Hg(1)Ga3Sn trigonal pyramid, corners with three equivalent Ga(2)GaSn3 trigonal pyramids, and edges with three equivalent Sn(1)Ga4Hg trigonal bipyramids. The Ga(1)-Ga(2) bond length is 2.03 Å. The Ga(1)-Sn(1) bond length is 2.03 Å. In the second Ga site, Ga(2) is bonded to one Ga(1) and three equivalent Sn(1) atoms to form GaGaSn3 trigonal pyramids that share  a cornercorner with one Sn(1)Ga4Hg trigonal bipyramid, corners with three equivalent Ga(1)GaSnHg3 trigonal bipyramids, corners with six equivalent Ga(2)GaSn3 trigonal pyramids, and edges with three equivalent Hg(1)Ga3Sn trigonal pyramids. All Ga(2)-Sn(1) bond lengths are 3.01 Å. Sn(1) is bonded to one Hg(1), one Ga(1), and three equivalent Ga(2) atoms to form distorted SnGa4Hg trigonal bipyramids that share corners with six equivalent Sn(1)Ga4Hg trigonal bipyramids,  a cornercorner with one Ga(2)GaSn3 trigonal pyramid, corners with three equivalent Hg(1)Ga3Sn trigonal pyramids, and edges with three equivalent Ga(1)GaSnHg3 trigonal bipyramids.