data_TiFeSnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSnHg
_chemical_formula_sum   'Ti1 Fe1 Sn1 Hg1'
_cell_volume   69.77
_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
  Fe  Fe0  1  0.63  0.63  0.63  1.0
  Sn  Sn2  1  0.27  0.27  0.27  1.0
  Hg  Hg1  1  0.9  0.9  0.9  1.0

data_TiFeSnHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiFeSnHg
_chemical_formula_sum   'Ti3 Fe3 Sn3 Hg3'
_cell_volume   209.32
_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
  Fe  Fe1  3  0.0  0.0  0.37  1.0
  Sn  Sn2  3  0.0  0.0  0.73  1.0
  Hg  Hg3  3  0.0  0.0  0.1  1.0

Ti Fe Sn Hg
TiFeHgSn crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to three equivalent Fe(1), one Hg(1), and four equivalent Sn(1) atoms. All Ti(1)-Fe(1) bond lengths are 2.69 Å. The Ti(1)-Hg(1) bond length is 1.12 Å. There are three shorter (2.77 Å) and one longer (3.03 Å) Ti(1)-Sn(1) bond length. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Hg(1), and three equivalent Sn(1) atoms. There are three shorter (2.77 Å) and one longer (3.03 Å) Fe(1)-Hg(1) bond length. All Fe(1)-Sn(1) bond lengths are 2.69 Å. Hg(1) is bonded in a single-bond geometry to one Ti(1), four equivalent Fe(1), and three equivalent Sn(1) atoms. All Hg(1)-Sn(1) bond lengths are 2.69 Å. Sn(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Fe(1), and three equivalent Hg(1) atoms.