data_Ni4BRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4BRu
_chemical_formula_sum   'Ni4 B1 Ru1'
_cell_volume   68.45
_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
  Ni  Ni1  1  0.06  0.06  0.43  1.0
  Ni  Ni2  1  0.06  0.43  0.06  1.0
  Ni  Ni3  1  0.43  0.06  0.06  1.0
  Ni  Ni4  1  0.43  0.43  0.43  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.87  0.87  0.87  1.0

data_Ni4BRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni4BRu
_chemical_formula_sum   'Ni12 B3 Ru3'
_cell_volume   205.36
_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
  Ni  Ni0  9  0.09  0.54  0.48  1.0
  Ni  Ni1  3  0.0  0.0  0.57  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.13  1.0

Ni Ni Ni Ni B Ru
Ni Ni Ni Ni B Ru 0 5 - - o 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 5 - o - 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 5 o - - 2 3 o o o 2 3 o o - 2 3 o - o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - - 
RuNi4B crystallizes in the trigonal R3m space group. Ru(1) is bonded to three equivalent Ni(1), three equivalent Ni(2), and one B(1) atom to form corner-sharing RuNi6B trigonal pyramids. All Ru(1)-Ni(1) bond lengths are 1.68 Å. All Ru(1)-Ni(2) bond lengths are 2.90 Å. The Ru(1)-B(1) bond length is 1.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ru(1) and three equivalent Ni(2) atoms. There are two shorter (2.51 Å) and one longer (2.95 Å) Ni(1)-Ni(2) bond length. In the second Ni site, Ni(2) is bonded in a 15-coordinate geometry to three equivalent Ru(1), nine equivalent Ni(1), and three equivalent B(1) atoms. All Ni(2)-B(1) bond lengths are 2.88 Å. B(1) is bonded in a single-bond geometry to one Ru(1) and three equivalent Ni(2) atoms.