data_Ba2NdRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.03
_cell_angle_alpha   120.02
_cell_angle_beta   120.02
_cell_angle_gamma   59.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NdRuO6
_chemical_formula_sum   'Ba2 Nd1 Ru1 O6'
_cell_volume   153.69
_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  0.93  0.0  0.22  1.0
  Ba  Ba1  1  0.99  0.0  0.7  1.0
  Nd  Nd2  1  0.46  0.0  0.46  1.0
  Ru  Ru9  1  0.0  0.0  0.0  1.0
  O  O3  1  0.65  0.61  0.88  1.0
  O  O4  1  0.65  0.39  0.88  1.0
  O  O5  1  0.48  0.0  0.3  1.0
  O  O6  1  0.45  0.0  0.62  1.0
  O  O7  1  0.28  0.39  0.05  1.0
  O  O8  1  0.28  0.61  0.05  1.0

data_Ba2NdRuO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.0
_cell_length_b   6.01
_cell_length_c   6.02
_cell_angle_alpha   60.19
_cell_angle_beta   60.07
_cell_angle_gamma   60.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NdRuO6
_chemical_formula_sum   'Ba2 Nd1 Ru1 O6'
_cell_volume   153.69
_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  0.0  0.29  0.7  1.0
  Ba  Ba1  1  0.0  0.71  0.22  1.0
  Nd  Nd2  1  0.0  0.0  0.46  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  O  O4  1  0.0  0.17  0.3  1.0
  O  O5  1  0.0  0.83  0.62  1.0
  O  O6  1  0.39  0.38  0.88  1.0
  O  O7  1  0.39  0.85  0.05  1.0
  O  O8  1  0.61  0.16  0.88  1.0
  O  O9  1  0.61  0.62  0.05  1.0

Ba Ba Nd Ru O O O O O O
Ba2NdRuO6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ru(1), one O(1), one O(5), and one O(6) atom. The Ba(1)-Ru(1) bond length is 1.58 Å. The Ba(1)-O(1) bond length is 2.89 Å. The Ba(1)-O(5) bond length is 3.34 Å. The Ba(1)-O(6) bond length is 2.40 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Ru(1), one O(1), one O(2), and one O(5) atom. The Ba(2)-Ru(1) bond length is 1.79 Å. The Ba(2)-O(1) bond length is 3.34 Å. The Ba(2)-O(2) bond length is 2.40 Å. The Ba(2)-O(5) bond length is 2.89 Å. Nd(1) is bonded in a linear geometry to one O(2), one O(3), one O(4), and one O(6) atom. The Nd(1)-O(2) bond length is 2.63 Å. The Nd(1)-O(3) bond length is 0.98 Å. The Nd(1)-O(4) bond length is 0.98 Å. The Nd(1)-O(6) bond length is 2.63 Å. Ru(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one O(2), one O(3), and one O(6) atom. The Ru(1)-O(2) bond length is 2.39 Å. The Ru(1)-O(3) bond length is 2.51 Å. The Ru(1)-O(6) bond length is 2.14 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one O(2) atom. The O(1)-O(2) bond length is 1.34 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), one Nd(1), one Ru(1), and one O(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Nd(1) and one Ru(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Nd(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one O(6) atom. The O(5)-O(6) bond length is 1.34 Å. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Nd(1), one Ru(1), and one O(5) atom.