data_MoRuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   7.9
_cell_length_c   8.17
_cell_angle_alpha   63.63
_cell_angle_beta   72.55
_cell_angle_gamma   72.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoRuN3
_chemical_formula_sum   'Mo4 Ru4 N12'
_cell_volume   301.91
_cell_formula_units_Z   4
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
  Mo  Mo0  1  0.07  0.95  0.15  1.0
  Mo  Mo1  1  0.27  0.64  0.03  1.0
  Mo  Mo2  1  0.97  0.38  0.76  1.0
  Mo  Mo3  1  0.38  0.21  0.42  1.0
  Ru  Ru4  1  0.82  0.52  0.23  1.0
  Ru  Ru5  1  0.53  0.07  0.94  1.0
  Ru  Ru6  1  0.69  0.83  0.16  1.0
  Ru  Ru7  1  0.66  0.77  0.01  1.0
  N  N8  1  0.29  0.33  0.92  1.0
  N  N9  1  0.06  0.26  0.25  1.0
  N  N10  1  0.68  0.37  0.36  1.0
  N  N11  1  0.67  0.22  0.81  1.0
  N  N12  1  0.76  0.56  0.52  1.0
  N  N13  1  0.59  0.03  0.66  1.0
  N  N14  1  0.26  0.11  0.37  1.0
  N  N15  1  0.09  0.49  0.81  1.0
  N  N16  1  0.26  0.35  0.16  1.0
  N  N17  1  0.09  0.24  0.01  1.0
  N  N18  1  0.25  0.19  0.35  1.0
  N  N19  1  0.09  0.4  0.83  1.0

data_MoRuN3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.57
_cell_length_b   7.9
_cell_length_c   8.17
_cell_angle_alpha   63.63
_cell_angle_beta   72.55
_cell_angle_gamma   72.88
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoRuN3
_chemical_formula_sum   'Mo4 Ru4 N12'
_cell_volume   301.91
_cell_formula_units_Z   4
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
  Mo  Mo0  2  0.1  0.35  0.94  1.0
  Mo  Mo1  2  0.21  0.91  0.33  1.0
  Ru  Ru2  2  0.35  0.78  0.85  1.0
  Ru  Ru3  2  0.48  0.47  0.93  1.0
  N  N4  2  0.08  0.89  0.26  1.0
  N  N5  2  0.08  0.06  0.08  1.0
  N  N6  2  0.08  0.81  0.28  1.0
  N  N7  2  0.11  0.03  0.83  1.0
  N  N8  2  0.41  0.73  0.57  1.0
  N  N9  2  0.49  0.93  0.73  1.0

Mo Mo Mo Mo Ru Ru Ru Ru N N N N N N N N N N N N
MoRuN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one Ru(2) and one N(5) atom. The Mo(1)-Ru(2) bond length is 2.54 Å. The Mo(1)-N(5) bond length is 2.06 Å. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to one N(2), one N(3), one N(5), and one N(6) atom. The Mo(2)-N(2) bond length is 2.20 Å. The Mo(2)-N(3) bond length is 2.26 Å. The Mo(2)-N(5) bond length is 2.08 Å. The Mo(2)-N(6) bond length is 1.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to two equivalent Ru(2), one N(1), one N(2), one N(3), and one N(5) atom. There is one shorter (2.16 Å) and one longer (2.17 Å) Ru(1)-Ru(2) bond length. The Ru(1)-N(1) bond length is 2.04 Å. The Ru(1)-N(2) bond length is 1.44 Å. The Ru(1)-N(3) bond length is 2.39 Å. The Ru(1)-N(5) bond length is 2.42 Å. In the second Ru site, Ru(2) is bonded in a 5-coordinate geometry to one Mo(1), one Ru(2), two equivalent Ru(1), and one N(3) atom. The Ru(2)-Ru(2) bond length is 1.54 Å. The Ru(2)-N(3) bond length is 2.79 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ru(1), one N(6), and two equivalent N(5) atoms. The N(1)-N(6) bond length is 1.34 Å. There is one shorter (1.32 Å) and one longer (2.04 Å) N(1)-N(5) bond length. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Ru(1) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Mo(2), one Ru(1), and one Ru(2) atom. In the fourth N site, N(4) is bonded in a single-bond geometry to one N(6) atom. The N(4)-N(6) bond length is 0.62 Å. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(2), one Ru(1), one N(6), and two equivalent N(1) atoms. The N(5)-N(6) bond length is 1.48 Å. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one Mo(2), one N(1), one N(4), and one N(5) atom.