data_BaTaHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaHg4
_chemical_formula_sum   'Ba1 Ta1 Hg4'
_cell_volume   157.4
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ta  Ta5  1  0.43  0.43  0.43  1.0
  Hg  Hg1  1  0.35  0.35  0.22  1.0
  Hg  Hg2  1  0.35  0.22  0.35  1.0
  Hg  Hg3  1  0.22  0.35  0.35  1.0
  Hg  Hg4  1  0.22  0.22  0.22  1.0

data_BaTaHg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   14.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTaHg4
_chemical_formula_sum   'Ba3 Ta3 Hg12'
_cell_volume   472.19
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.57  1.0
  Hg  Hg2  9  0.09  0.04  0.69  1.0
  Hg  Hg3  3  0.0  0.0  0.78  1.0

Ba Ta Hg Hg Hg Hg
Ba Ta Hg Hg Hg Hg 0 5 o - o 0 5 - o o 0 5 o o - 0 5 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 3 - o o 0 3 o - o 0 3 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
BaTaHg4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to one Hg(2) and six equivalent Hg(1) atoms. The Ba(1)-Hg(2) bond length is 3.26 Å. All Ba(1)-Hg(1) bond lengths are 3.31 Å. Ta(1) is bonded in a 3-coordinate geometry to three equivalent Hg(1) atoms. All Ta(1)-Hg(1) bond lengths are 1.85 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(2) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Hg(1) atoms. All Hg(2)-Hg(1) bond lengths are 1.39 Å. In the second Hg site, Hg(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ta(1), one Hg(2), and two equivalent Hg(1) atoms. Both Hg(1)-Hg(1) bond lengths are 0.80 Å.