data_NbHgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbHgRu2
_chemical_formula_sum   'Nb1 Hg1 Ru2'
_cell_volume   66.85
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.61  0.61  0.61  1.0
  Ru  Ru2  1  0.83  0.83  0.83  1.0
  Ru  Ru3  1  0.22  0.22  0.22  1.0

data_NbHgRu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbHgRu2
_chemical_formula_sum   'Nb3 Hg3 Ru6'
_cell_volume   200.54
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.39  1.0
  Ru  Ru2  3  0.0  0.0  0.17  1.0
  Ru  Ru3  3  0.0  0.0  0.78  1.0

Nb Hg Ru Ru
Nb Hg Ru Ru 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o 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 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 + + o 2 3 + o + 2 3 o + + 
NbRu2Hg crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 1-coordinate geometry to one Ru(1), one Ru(2), and three equivalent Hg(1) atoms. The Nb(1)-Ru(1) bond length is 1.88 Å. The Nb(1)-Ru(2) bond length is 2.47 Å. All Nb(1)-Hg(1) bond lengths are 2.70 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to one Nb(1) and four equivalent Hg(1) atoms. There is one shorter (2.47 Å) and three longer (2.91 Å) Ru(1)-Hg(1) bond lengths. In the second Ru site, Ru(2) is bonded in a 1-coordinate geometry to one Nb(1) and three equivalent Hg(1) atoms. All Ru(2)-Hg(1) bond lengths are 2.70 Å. Hg(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Ru(2), and four equivalent Ru(1) atoms.