data_Al4NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4NiRu
_chemical_formula_sum   'Al4 Ni1 Ru1'
_cell_volume   85.1
_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
  Al  Al0  1  0.62  0.62  0.36  1.0
  Al  Al1  1  0.62  0.36  0.62  1.0
  Al  Al2  1  0.36  0.62  0.62  1.0
  Al  Al3  1  0.36  0.36  0.36  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.75  0.75  0.75  1.0

data_Al4NiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4NiRu
_chemical_formula_sum   'Al12 Ni3 Ru3'
_cell_volume   255.29
_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
  Al  Al0  9  0.17  0.09  0.47  1.0
  Al  Al1  3  0.0  0.0  0.64  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.25  1.0

Al Al Al Al Ni Ru
RuNiAl4 crystallizes in the trigonal R3m space group. Ru(1) is bonded in a 3-coordinate geometry to four equivalent Ni(1), three equivalent Al(2), and six equivalent Al(1) atoms. There are three shorter (3.01 Å) and one longer (3.08 Å) Ru(1)-Ni(1) bond length. All Ru(1)-Al(2) bond lengths are 2.91 Å. There are three shorter (2.58 Å) and three longer (2.66 Å) Ru(1)-Al(1) bond lengths. Ni(1) is bonded in a 10-coordinate geometry to four equivalent Ru(1), three equivalent Al(1), and three equivalent Al(2) atoms. All Ni(1)-Al(1) bond lengths are 2.66 Å. All Ni(1)-Al(2) bond lengths are 2.87 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent Ru(1), one Ni(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 2.18 Å. Both Al(1)-Al(1) bond lengths are 1.26 Å. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to three equivalent Ru(1), three equivalent Ni(1), and three equivalent Al(1) atoms.