The crystal structure described by Fe3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent N(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Mo(1) and six equivalent Fe(2) atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Fe(1)Fe6Mo6 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Fe(1)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF file [CIF]
data_Fe3Mo3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.866
_cell_length_b   7.866
_cell_length_c   7.866
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   344.149
_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
  Fe  Fe0  1  0.125  0.625  0.625  1.0
  Fe  Fe1  1  0.625  0.125  0.625  1.0
  Fe  Fe2  1  0.625  0.625  0.125  1.0
  Fe  Fe3  1  0.625  0.625  0.625  1.0
  Fe  Fe4  1  0.743  0.419  0.419  1.0
  Fe  Fe5  1  0.419  0.743  0.419  1.0
  Fe  Fe6  1  0.419  0.419  0.743  1.0
  Fe  Fe7  1  0.419  0.419  0.419  1.0
  Fe  Fe8  1  0.507  0.831  0.831  1.0
  Fe  Fe9  1  0.831  0.507  0.831  1.0
  Fe  Fe10  1  0.831  0.831  0.507  1.0
  Fe  Fe11  1  0.831  0.831  0.831  1.0
  Mo  Mo12  1  0.805  0.805  0.195  1.0
  Mo  Mo13  1  0.195  0.195  0.805  1.0
  Mo  Mo14  1  0.805  0.195  0.805  1.0
  Mo  Mo15  1  0.195  0.805  0.195  1.0
  Mo  Mo16  1  0.195  0.805  0.805  1.0
  Mo  Mo17  1  0.805  0.195  0.195  1.0
  Mo  Mo18  1  0.445  0.445  0.055  1.0
  Mo  Mo19  1  0.055  0.055  0.445  1.0
  Mo  Mo20  1  0.445  0.055  0.445  1.0
  Mo  Mo21  1  0.055  0.445  0.055  1.0
  Mo  Mo22  1  0.055  0.445  0.445  1.0
  Mo  Mo23  1  0.445  0.055  0.055  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.
The crystal structure described by Fe3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), four equivalent Fe(2), and two equivalent N(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Mo(1) and six equivalent Fe(2) atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Fe(1)Fe6Mo6 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Fe(1)Fe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF file [CIF]
data_Fe3Mo3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.866
_cell_length_b   7.866
_cell_length_c   7.866
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   344.149
_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
  Fe  Fe0  1  0.125  0.625  0.625  1.0
  Fe  Fe1  1  0.625  0.125  0.625  1.0
  Fe  Fe2  1  0.625  0.625  0.125  1.0
  Fe  Fe3  1  0.625  0.625  0.625  1.0
  Fe  Fe4  1  0.743  0.419  0.419  1.0
  Fe  Fe5  1  0.419  0.743  0.419  1.0
  Fe  Fe6  1  0.419  0.419  0.743  1.0
  Fe  Fe7  1  0.419  0.419  0.419  1.0
  Fe  Fe8  1  0.507  0.831  0.831  1.0
  Fe  Fe9  1  0.831  0.507  0.831  1.0
  Fe  Fe10  1  0.831  0.831  0.507  1.0
  Fe  Fe11  1  0.831  0.831  0.831  1.0
  Mo  Mo12  1  0.805  0.805  0.195  1.0
  Mo  Mo13  1  0.195  0.195  0.805  1.0
  Mo  Mo14  1  0.805  0.195  0.805  1.0
  Mo  Mo15  1  0.195  0.805  0.195  1.0
  Mo  Mo16  1  0.195  0.805  0.805  1.0
  Mo  Mo17  1  0.805  0.195  0.195  1.0
  Mo  Mo18  1  0.445  0.445  0.055  1.0
  Mo  Mo19  1  0.055  0.055  0.445  1.0
  Mo  Mo20  1  0.445  0.055  0.445  1.0
  Mo  Mo21  1  0.055  0.445  0.055  1.0
  Mo  Mo22  1  0.055  0.445  0.445  1.0
  Mo  Mo23  1  0.445  0.055  0.055  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
.