data_NaNi4Ru
_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   NaNi4Ru
_chemical_formula_sum   'Na1 Ni4 Ru1'
_cell_volume   76.9
_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  Na0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.22  0.22  0.54  1.0
  Ni  Ni2  1  0.22  0.54  0.22  1.0
  Ni  Ni3  1  0.54  0.22  0.22  1.0
  Ni  Ni4  1  0.54  0.54  0.54  1.0
  Ru  Ru5  1  0.06  0.06  0.06  1.0

data_NaNi4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaNi4Ru
_chemical_formula_sum   'Na3 Ni12 Ru3'
_cell_volume   230.7
_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
  Ni  Ni1  9  0.11  0.21  0.68  1.0
  Ni  Ni2  3  0.0  0.0  0.46  1.0
  Ru  Ru3  3  0.0  0.0  0.94  1.0

Na Ni Ni Ni Ni Ru
NaRuNi4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Ru(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. The Na(1)-Ru(1) bond length is 0.73 Å. All Na(1)-Ni(1) bond lengths are 1.88 Å. All Na(1)-Ni(2) bond lengths are 3.16 Å. Ru(1) is bonded in a single-bond geometry to one Na(1) and three equivalent Ni(2) atoms. All Ru(1)-Ni(2) bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Na(1) and three equivalent Ni(2) atoms. There is one shorter (2.65 Å) and two longer (2.81 Å) Ni(1)-Ni(2) bond lengths. In the second Ni site, Ni(2) is bonded in a 15-coordinate geometry to three equivalent Na(1), three equivalent Ru(1), and nine equivalent Ni(1) atoms.