data_BaReNiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReNiRu
_chemical_formula_sum   'Ba1 Re1 Ni1 Ru1'
_cell_volume   70.76
_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
  Ba  Ba0  1  0.28  0.28  0.28  1.0
  Re  Re2  1  0.92  0.92  0.92  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.64  0.64  0.64  1.0

data_BaReNiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaReNiRu
_chemical_formula_sum   'Ba3 Re3 Ni3 Ru3'
_cell_volume   212.29
_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
  Ba  Ba0  3  0.0  0.0  0.72  1.0
  Re  Re1  3  0.0  0.0  0.08  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.36  1.0

Ba Re Ni Ru
Ba Re Ni Ru 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 + + + 1 3 + o o 1 3 o + o 1 3 o o + 2 3 o - - 2 3 - o - 2 3 - - o 
BaReRuNi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent Re(1), four equivalent Ru(1), and four equivalent Ni(1) atoms. All Ba(1)-Re(1) bond lengths are 2.70 Å. There are three shorter (2.70 Å) and one longer (4.08 Å) Ba(1)-Ru(1) bond length. There are three shorter (2.74 Å) and one longer (3.22 Å) Ba(1)-Ni(1) bond length. Re(1) is bonded in a single-bond geometry to three equivalent Ba(1), four equivalent Ru(1), and one Ni(1) atom. There are three shorter (2.74 Å) and one longer (3.22 Å) Re(1)-Ru(1) bond length. The Re(1)-Ni(1) bond length is 0.86 Å. Ru(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), four equivalent Re(1), and three equivalent Ni(1) atoms. All Ru(1)-Ni(1) bond lengths are 2.70 Å. Ni(1) is bonded in a single-bond geometry to four equivalent Ba(1), one Re(1), and three equivalent Ru(1) atoms.