data_Ba4RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.09
_cell_length_c   9.27
_cell_angle_alpha   74.15
_cell_angle_beta   82.44
_cell_angle_gamma   64.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4RuN4
_chemical_formula_sum   'Ba8 Ru2 N8'
_cell_volume   400.11
_cell_formula_units_Z   2
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  0.81  0.19  0.17  1.0
  Ba  Ba1  1  0.53  0.41  0.75  1.0
  Ba  Ba2  1  0.84  0.53  0.58  1.0
  Ba  Ba3  1  0.5  0.07  0.34  1.0
  Ba  Ba4  1  0.45  0.58  0.01  1.0
  Ba  Ba5  1  0.89  0.02  0.91  1.0
  Ba  Ba6  1  0.25  0.36  0.62  1.0
  Ba  Ba7  1  0.09  0.24  0.3  1.0
  Ru  Ru8  1  0.9  0.17  0.68  1.0
  Ru  Ru9  1  0.44  0.43  0.24  1.0
  N  N10  1  0.8  0.97  0.37  1.0
  N  N11  1  0.54  0.63  0.55  1.0
  N  N12  1  0.47  0.28  0.88  1.0
  N  N13  1  0.87  0.32  0.04  1.0
  N  N14  1  0.72  0.94  0.58  1.0
  N  N15  1  0.62  0.66  0.34  1.0
  N  N16  1  0.21  0.26  0.96  1.0
  N  N17  1  0.13  0.35  0.96  1.0

data_Ba4RuN4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.03
_cell_length_b   7.09
_cell_length_c   9.27
_cell_angle_alpha   74.15
_cell_angle_beta   82.44
_cell_angle_gamma   64.16
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba4RuN4
_chemical_formula_sum   'Ba8 Ru2 N8'
_cell_volume   400.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.08  0.06  0.16  1.0
  Ba  Ba1  2  0.28  0.28  0.55  1.0
  Ba  Ba2  2  0.33  0.77  0.88  1.0
  Ba  Ba3  2  0.36  0.11  0.29  1.0
  Ru  Ru4  2  0.27  0.13  0.78  1.0
  N  N5  2  0.04  0.96  0.5  1.0
  N  N6  2  0.3  0.98  0.42  1.0
  N  N7  2  0.37  0.33  0.09  1.0
  N  N8  2  0.45  0.36  0.88  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ru Ru N N N N N N N N
Ba4RuN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Ba(4), one Ru(1), one N(1), and one N(2) atom. The Ba(1)-Ba(4) bond length is 2.55 Å. The Ba(1)-Ru(1) bond length is 2.54 Å. The Ba(1)-N(1) bond length is 2.09 Å. The Ba(1)-N(2) bond length is 1.41 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one Ba(4), one Ru(1), one N(1), and two equivalent N(3) atoms. The Ba(2)-Ba(4) bond length is 2.65 Å. The Ba(2)-Ru(1) bond length is 2.31 Å. The Ba(2)-N(1) bond length is 1.96 Å. There is one shorter (2.59 Å) and one longer (2.62 Å) Ba(2)-N(3) bond length. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one Ru(1) and two equivalent N(2) atoms. The Ba(3)-Ru(1) bond length is 2.10 Å. There is one shorter (2.67 Å) and one longer (2.74 Å) Ba(3)-N(2) bond length. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ru(1), one N(1), one N(2), one N(3), and two equivalent N(4) atoms. There is one shorter (3.21 Å) and one longer (3.61 Å) Ba(4)-Ru(1) bond length. The Ba(4)-N(1) bond length is 3.20 Å. The Ba(4)-N(2) bond length is 2.78 Å. The Ba(4)-N(3) bond length is 3.44 Å. There is one shorter (3.00 Å) and one longer (3.14 Å) Ba(4)-N(4) bond length. Ru(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), two equivalent Ba(4), and one N(3) atom. The Ru(1)-N(3) bond length is 2.88 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted L-shaped geometry to one Ba(1), one Ba(2), one Ba(4), and one N(3) atom. The N(1)-N(3) bond length is 1.87 Å. In the second N site, N(2) is bonded in a single-bond geometry to one Ba(1), one Ba(4), and two equivalent Ba(3) atoms. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ba(4), two equivalent Ba(2), one Ru(1), and one N(1) atom. In the fourth N site, N(4) is bonded in a single-bond geometry to two equivalent Ba(4) and one N(4) atom. The N(4)-N(4) bond length is 0.63 Å.