data_BaHgRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgRu4
_chemical_formula_sum   'Ba1 Hg1 Ru4'
_cell_volume   115.7
_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
  Hg  Hg1  1  0.93  0.93  0.93  1.0
  Ru  Ru2  1  0.91  0.91  0.82  1.0
  Ru  Ru3  1  0.91  0.82  0.91  1.0
  Ru  Ru4  1  0.82  0.91  0.91  1.0
  Ru  Ru5  1  0.82  0.82  0.82  1.0

data_BaHgRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHgRu4
_chemical_formula_sum   'Ba3 Hg3 Ru12'
_cell_volume   347.09
_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
  Hg  Hg1  3  0.0  0.0  0.07  1.0
  Ru  Ru2  9  0.06  0.03  0.12  1.0
  Ru  Ru3  3  0.0  0.0  0.18  1.0

Ba Hg Ru Ru Ru Ru
BaRu4Hg crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to three equivalent Ru(2) and one Hg(1) atom. All Ba(1)-Ru(2) bond lengths are 3.80 Å. The Ba(1)-Hg(1) bond length is 0.89 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded to three equivalent Ba(1) and three equivalent Ru(1) atoms to form distorted corner-sharing RuBa3Ru3 pentagonal pyramids. All Ru(2)-Ru(1) bond lengths are 0.82 Å. In the second Ru site, Ru(1) is bonded in a 3-coordinate geometry to one Ru(2), two equivalent Ru(1), and one Hg(1) atom. Both Ru(1)-Ru(1) bond lengths are 0.47 Å. The Ru(1)-Hg(1) bond length is 0.75 Å. Hg(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Ru(1) atoms.