data_TaAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAg2Hg
_chemical_formula_sum   'Ta1 Ag2 Hg1'
_cell_volume   71.2
_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
  Ag  Ag0  1  0.93  0.93  0.93  1.0
  Ag  Ag1  1  0.64  0.64  0.64  1.0
  Hg  Hg2  1  0.29  0.29  0.29  1.0

data_TaAg2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaAg2Hg
_chemical_formula_sum   'Ta3 Ag6 Hg3'
_cell_volume   213.61
_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  0.0  1.0
  Ag  Ag1  3  0.0  0.0  0.07  1.0
  Ag  Ag2  3  0.0  0.0  0.36  1.0
  Hg  Hg3  3  0.0  0.0  0.71  1.0

Ta Ag Ag Hg
Ta Ag Ag Hg 0 1 - - - 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 + o o 1 2 o + o 1 2 o o + 1 3 + + o 1 3 + o + 1 3 o + + 2 3 o o + 2 3 o + o 2 3 + o o 
TaAg2Hg crystallizes in the trigonal R3m space group. Ta(1) is bonded in a single-bond geometry to one Ag(1), three equivalent Ag(2), and four equivalent Hg(1) atoms. The Ta(1)-Ag(1) bond length is 0.75 Å. All Ta(1)-Ag(2) bond lengths are 2.70 Å. There are three shorter (2.73 Å) and one longer (3.30 Å) Ta(1)-Hg(1) bond length. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a single-bond geometry to one Ta(1), four equivalent Ag(2), and three equivalent Hg(1) atoms. There are three shorter (2.73 Å) and one longer (3.30 Å) Ag(1)-Ag(2) bond length. All Ag(1)-Hg(1) bond lengths are 2.70 Å. In the second Ag site, Ag(2) is bonded in a 10-coordinate geometry to three equivalent Ta(1), four equivalent Ag(1), and three equivalent Hg(1) atoms. All Ag(2)-Hg(1) bond lengths are 2.70 Å. Hg(1) is bonded in a distorted q6 geometry to four equivalent Ta(1), three equivalent Ag(1), and three equivalent Ag(2) atoms.