data_Na2HfRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfRu
_chemical_formula_sum   'Na2 Hf1 Ru1'
_cell_volume   76.62
_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  0.06  0.06  0.06  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.69  0.69  0.69  1.0
  Ru  Ru3  1  0.37  0.37  0.37  1.0

data_Na2HfRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2HfRu
_chemical_formula_sum   'Na6 Hf3 Ru3'
_cell_volume   229.85
_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  0.94  1.0
  Na  Na1  3  0.0  0.0  1.0  1.0
  Hf  Hf2  3  0.0  0.0  0.31  1.0
  Ru  Ru3  3  0.0  0.0  0.63  1.0

Na Na Hf Ru
Na Na Hf Ru 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
Na2HfRu crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Na(2), three equivalent Hf(1), and four equivalent Ru(1) atoms. The Na(1)-Na(2) bond length is 0.66 Å. All Na(1)-Hf(1) bond lengths are 2.79 Å. There are three shorter (2.76 Å) and one longer (3.67 Å) Na(1)-Ru(1) bond length. In the second Na site, Na(2) is bonded in a single-bond geometry to one Na(1), four equivalent Hf(1), and three equivalent Ru(1) atoms. There are three shorter (2.76 Å) and one longer (3.67 Å) Na(2)-Hf(1) bond length. All Na(2)-Ru(1) bond lengths are 2.79 Å. Hf(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Na(2), and four equivalent Ru(1) atoms. There are three shorter (2.76 Å) and one longer (3.67 Å) Hf(1)-Ru(1) bond length. Ru(1) is bonded in a 11-coordinate geometry to three equivalent Na(2), four equivalent Na(1), and four equivalent Hf(1) atoms.