data_TiSn4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn4Hg
_chemical_formula_sum   'Ti1 Sn4 Hg1'
_cell_volume   159.15
_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  Ti5  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.22  0.22  0.38  1.0
  Sn  Sn2  1  0.22  0.38  0.22  1.0
  Sn  Sn3  1  0.38  0.22  0.22  1.0
  Sn  Sn4  1  0.38  0.38  0.38  1.0
  Hg  Hg0  1  0.15  0.15  0.15  1.0

data_TiSn4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   14.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSn4Hg
_chemical_formula_sum   'Ti3 Sn12 Hg3'
_cell_volume   477.46
_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
  Sn  Sn1  9  0.05  0.1  0.72  1.0
  Sn  Sn2  3  0.0  0.0  0.62  1.0
  Hg  Hg3  3  0.0  0.0  0.85  1.0

Ti Sn Sn Sn Sn Hg
TiHgSn4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted tetrahedral geometry to one Hg(1) and three equivalent Sn(1) atoms. The Ti(1)-Hg(1) bond length is 2.24 Å. All Ti(1)-Sn(1) bond lengths are 3.09 Å. Hg(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent Sn(1) atoms. All Hg(1)-Sn(1) bond lengths are 1.94 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one Ti(1), one Hg(1), one Sn(2), and two equivalent Sn(1) atoms. The Sn(1)-Sn(2) bond length is 1.63 Å. Both Sn(1)-Sn(1) bond lengths are 0.94 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms.