The material described by NbMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), one N(6), and two equivalent N(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(5) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(4), and two equivalent N(6) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(6), and two equivalent N(3) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Mo(2) atom. In the second N site, N(2) is bonded to one Nb(1), two equivalent Nb(2), and one Mo(1) atom to form NNb3Mo tetrahedra that share  a cornercorner with one N(3)NbMo3 tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the third N site, N(3) is bonded to one Nb(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted NNbMo3 tetrahedra that share  a cornercorner with one N(2)Nb3Mo tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the fourth N site, N(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_NbMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.492
_cell_length_b   5.399
_cell_length_c   5.845
_cell_angle_alpha   97.992
_cell_angle_beta   111.739
_cell_angle_gamma   102.024
_symmetry_Int_Tables_number   1
_cell_volume   236.505
_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
  Nb  Nb0  1  0.148  0.043  0.761  1.0
  Nb  Nb1  1  0.852  0.957  0.239  1.0
  Nb  Nb2  1  0.919  0.476  0.719  1.0
  Nb  Nb3  1  0.081  0.524  0.281  1.0
  Mo  Mo4  1  0.423  0.753  0.906  1.0
  Mo  Mo5  1  0.577  0.247  0.094  1.0
  Mo  Mo6  1  0.631  0.888  0.520  1.0
  Mo  Mo7  1  0.369  0.112  0.480  1.0
  N  N8  1  0.879  0.868  0.592  1.0
  N  N9  1  0.121  0.132  0.408  1.0
  N  N10  1  0.848  0.342  0.308  1.0
  N  N11  1  0.152  0.658  0.692  1.0
  N  N12  1  0.635  0.248  0.511  1.0
  N  N13  1  0.365  0.752  0.489  1.0
  N  N14  1  0.650  0.945  0.891  1.0
  N  N15  1  0.350  0.055  0.109  1.0
  N  N16  1  0.919  0.683  0.026  1.0
  N  N17  1  0.081  0.317  0.974  1.0
  N  N18  1  0.458  0.376  0.794  1.0
  N  N19  1  0.542  0.624  0.206  1.0
[/CIF]
.
The material described by NbMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), one N(6), and two equivalent N(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(5) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(4), and two equivalent N(6) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(6), and two equivalent N(3) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Mo(2) atom. In the second N site, N(2) is bonded to one Nb(1), two equivalent Nb(2), and one Mo(1) atom to form NNb3Mo tetrahedra that share  a cornercorner with one N(3)NbMo3 tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the third N site, N(3) is bonded to one Nb(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted NNbMo3 tetrahedra that share  a cornercorner with one N(2)Nb3Mo tetrahedra,  an edgeedge with one N(2)Nb3Mo tetrahedra, and  an edgeedge with one N(3)NbMo3 tetrahedra. In the fourth N site, N(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Nb(1), one Mo(2), and two equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_NbMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.492
_cell_length_b   5.399
_cell_length_c   5.845
_cell_angle_alpha   97.992
_cell_angle_beta   111.739
_cell_angle_gamma   102.024
_symmetry_Int_Tables_number   1
_cell_volume   236.505
_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
  Nb  Nb0  1  0.148  0.043  0.761  1.0
  Nb  Nb1  1  0.852  0.957  0.239  1.0
  Nb  Nb2  1  0.919  0.476  0.719  1.0
  Nb  Nb3  1  0.081  0.524  0.281  1.0
  Mo  Mo4  1  0.423  0.753  0.906  1.0
  Mo  Mo5  1  0.577  0.247  0.094  1.0
  Mo  Mo6  1  0.631  0.888  0.520  1.0
  Mo  Mo7  1  0.369  0.112  0.480  1.0
  N  N8  1  0.879  0.868  0.592  1.0
  N  N9  1  0.121  0.132  0.408  1.0
  N  N10  1  0.848  0.342  0.308  1.0
  N  N11  1  0.152  0.658  0.692  1.0
  N  N12  1  0.635  0.248  0.511  1.0
  N  N13  1  0.365  0.752  0.489  1.0
  N  N14  1  0.650  0.945  0.891  1.0
  N  N15  1  0.350  0.055  0.109  1.0
  N  N16  1  0.919  0.683  0.026  1.0
  N  N17  1  0.081  0.317  0.974  1.0
  N  N18  1  0.458  0.376  0.794  1.0
  N  N19  1  0.542  0.624  0.206  1.0
[/CIF]
.