data_Na2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BiRu
_chemical_formula_sum   'Na2 Bi1 Ru1'
_cell_volume   81.93
_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
  Na  Na1  1  0.72  0.72  0.72  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.17  0.17  0.17  1.0
  Ru  Ru3  1  0.45  0.45  0.45  1.0

data_Na2BiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2BiRu
_chemical_formula_sum   'Na6 Bi3 Ru3'
_cell_volume   245.8
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Na  Na1  3  0.0  0.0  0.28  1.0
  Bi  Bi2  3  0.0  0.0  0.83  1.0
  Ru  Ru3  3  0.0  0.0  0.55  1.0

Na Na Bi Ru
Na Na Bi Ru 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o 
Na2RuBi crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to four equivalent Ru(1) atoms. There are three shorter (2.90 Å) and one longer (3.30 Å) Na(1)-Ru(1) bond length. In the second Na site, Na(2) is bonded in a single-bond geometry to three equivalent Ru(1) and one Bi(1) atom. All Na(2)-Ru(1) bond lengths are 3.13 Å. The Na(2)-Bi(1) bond length is 2.04 Å. Ru(1) is bonded in a 11-coordinate geometry to three equivalent Na(2), four equivalent Na(1), and four equivalent Bi(1) atoms. There are three shorter (2.90 Å) and one longer (3.30 Å) Ru(1)-Bi(1) bond length. Bi(1) is bonded in a single-bond geometry to one Na(2) and four equivalent Ru(1) atoms.