data_TaRe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   9.82
_cell_length_c   9.82
_cell_angle_alpha   16.76
_cell_angle_beta   16.76
_cell_angle_gamma   16.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRe2Hg
_chemical_formula_sum   'Ta1 Re2 Hg1'
_cell_volume   68.66
_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  Ta3  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.37  1.0
  Re  Re2  1  0.0  0.0  0.67  1.0
  Hg  Hg0  1  0.0  0.0  0.52  1.0

data_TaRe2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   2.86
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   99.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaRe2Hg
_chemical_formula_sum   'Ta2 Re4 Hg2'
_cell_volume   137.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ta0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.33  1.0
  Re  Re2  2  0.0  0.0  0.63  1.0
  Hg  Hg3  2  0.0  0.0  0.48  1.0

Ta Re Re Hg
Ta Re Re Hg 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o - 1 3 o o o 2 3 o o o 
TaRe2Hg crystallizes in the monoclinic Cm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to six Ta(1,1); one Re(1); and one Re(2) atom to form a mixture of corner and edge-sharing TaTa6Re2 hexagonal bipyramids. All Ta(1)-Ta(1,1) bond lengths are 2.86 Å. The Ta(1)-Re(1) bond length is 3.64 Å. The Ta(1)-Re(2) bond length is 3.28 Å. In the second Ta site, Ta(1) is bonded to six Ta(1,1); one Re(1); and one Re(2) atom to form a mixture of corner and edge-sharing TaTa6Re2 hexagonal bipyramids. Both Ta(1)-Ta(1) bond lengths are 2.86 Å. The Ta(1)-Re(1) bond length is 3.64 Å. The Ta(1)-Re(2) bond length is 3.28 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a single-bond geometry to one Ta(1) and one Hg(1) atom. The Re(1)-Hg(1) bond length is 1.45 Å. In the second Re site, Re(2) is bonded in a single-bond geometry to one Ta(1) and one Hg(1) atom. The Re(2)-Hg(1) bond length is 1.45 Å. Hg(1) is bonded in a linear geometry to one Re(1) and one Re(2) atom.