data_NiRu4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRu4Cl
_chemical_formula_sum   'Ni1 Ru4 Cl1'
_cell_volume   94.9
_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
  Ni  Ni1  1  0.81  0.81  0.81  1.0
  Ru  Ru2  1  0.71  0.71  0.53  1.0
  Ru  Ru3  1  0.71  0.53  0.71  1.0
  Ru  Ru4  1  0.53  0.71  0.71  1.0
  Ru  Ru5  1  0.53  0.53  0.53  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NiRu4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiRu4Cl
_chemical_formula_sum   'Ni3 Ru12 Cl3'
_cell_volume   284.69
_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  3  0.0  0.0  0.19  1.0
  Ru  Ru1  9  0.12  0.06  0.35  1.0
  Ru  Ru2  3  0.0  0.0  0.47  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ni Ru Ru Ru Ru Cl
Ni Ru Ru Ru Ru Cl 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 2 3 o o o 2 4 o o o 2 5 + o + 3 4 o o o 3 5 o + + 
Ru4NiCl crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Ru(2), two equivalent Ru(1), one Ni(1), and one Cl(1) atom. The Ru(1)-Ru(2) bond length is 1.65 Å. Both Ru(1)-Ru(1) bond lengths are 0.95 Å. The Ru(1)-Ni(1) bond length is 2.07 Å. The Ru(1)-Cl(1) bond length is 2.41 Å. In the second Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Ni(1) atoms. All Ru(2)-Ni(1) bond lengths are 3.02 Å. Ni(1) is bonded in a distorted single-bond geometry to three equivalent Ru(1), three equivalent Ru(2), and one Cl(1) atom. The Ni(1)-Cl(1) bond length is 2.38 Å. Cl(1) is bonded in a trigonal pyramidal geometry to three equivalent Ru(1) and one Ni(1) atom.