data_TaTlFeHg
_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   TaTlFeHg
_chemical_formula_sum   'Ta1 Tl1 Fe1 Hg1'
_cell_volume   71.67
_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
  Ta  Ta2  1  0.3  0.3  0.3  1.0
  Tl  Tl3  1  0.65  0.65  0.65  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.95  0.95  0.95  1.0

data_TaTlFeHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTlFeHg
_chemical_formula_sum   'Ta3 Tl3 Fe3 Hg3'
_cell_volume   215.0
_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
  Ta  Ta0  3  0.0  0.0  0.7  1.0
  Tl  Tl1  3  0.0  0.0  0.35  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.05  1.0

Ta Tl Fe Hg
Ta Tl Fe Hg 0 2 o o + 0 2 o + o 0 2 + o o 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - - 
TaFeHgTl crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted q6 geometry to four equivalent Fe(1), three equivalent Hg(1), and three equivalent Tl(1) atoms. There are three shorter (2.72 Å) and one longer (3.39 Å) Ta(1)-Fe(1) bond length. All Ta(1)-Hg(1) bond lengths are 2.70 Å. All Ta(1)-Tl(1) bond lengths are 2.70 Å. Fe(1) is bonded in a single-bond geometry to four equivalent Ta(1), one Hg(1), and three equivalent Tl(1) atoms. The Fe(1)-Hg(1) bond length is 0.63 Å. All Fe(1)-Tl(1) bond lengths are 2.70 Å. Hg(1) is bonded in a single-bond geometry to three equivalent Ta(1), one Fe(1), and four equivalent Tl(1) atoms. There are three shorter (2.72 Å) and one longer (3.39 Å) Hg(1)-Tl(1) bond length. Tl(1) is bonded in a distorted q6 geometry to three equivalent Ta(1), three equivalent Fe(1), and four equivalent Hg(1) atoms.