data_BaHgIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgIrRu
_chemical_formula_sum   'Ba1 Hg1 Ir1 Ru1'
_cell_volume   89.15
_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  0.32  0.32  0.32  1.0
  Hg  Hg1  1  0.55  0.55  0.55  1.0
  Ir  Ir2  1  0.77  0.77  0.77  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaHgIrRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHgIrRu
_chemical_formula_sum   'Ba3 Hg3 Ir3 Ru3'
_cell_volume   267.46
_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  0.68  1.0
  Hg  Hg1  3  0.0  0.0  0.45  1.0
  Ru  Ru2  3  0.0  0.0  -0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.23  1.0

Ba Hg Ir Ru
Ba Hg Ir Ru 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o 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 - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
BaRuIrHg crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 4-coordinate geometry to three equivalent Ru(1), three equivalent Ir(1), and four equivalent Hg(1) atoms. All Ba(1)-Ru(1) bond lengths are 2.90 Å. All Ba(1)-Ir(1) bond lengths are 3.25 Å. There is one shorter (2.79 Å) and three longer (3.18 Å) Ba(1)-Hg(1) bond lengths. Ru(1) is bonded in a distorted trigonal planar geometry to three equivalent Ba(1), one Ir(1), and three equivalent Hg(1) atoms. The Ru(1)-Ir(1) bond length is 2.79 Å. All Ru(1)-Hg(1) bond lengths are 3.25 Å. Ir(1) is bonded in a 8-coordinate geometry to three equivalent Ba(1), one Ru(1), and four equivalent Hg(1) atoms. There is one shorter (2.79 Å) and three longer (3.18 Å) Ir(1)-Hg(1) bond lengths. Hg(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Ru(1), and four equivalent Ir(1) atoms.