The structure described by Fe12N5 crystallizes in the trigonal P-31m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a bent 120 degrees geometry to one N(1) and one N(2) atom. In the second Fe site, Fe(2) is bonded in a distorted T-shaped geometry to one N(3) and two equivalent N(1) atoms. In the third Fe site, Fe(3) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded to six equivalent Fe(2) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N(1) is bonded to two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third N site, N(2) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. is represented by the CIF card [CIF]
data_Fe12N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.411
_cell_length_b   9.411
_cell_length_c   4.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   330.447
_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
  Fe  Fe0  1  0.493  0.666  0.748  1.0
  Fe  Fe1  1  0.173  0.507  0.748  1.0
  Fe  Fe2  1  0.666  0.173  0.252  1.0
  Fe  Fe3  1  0.827  0.493  0.252  1.0
  Fe  Fe4  1  0.507  0.334  0.252  1.0
  Fe  Fe5  1  0.827  0.334  0.748  1.0
  Fe  Fe6  1  0.507  0.173  0.748  1.0
  Fe  Fe7  1  0.666  0.493  0.748  1.0
  Fe  Fe8  1  0.166  0.166  0.246  1.0
  Fe  Fe9  1  0.834  0.000  0.246  1.0
  Fe  Fe10  1  0.000  0.834  0.246  1.0
  Fe  Fe11  1  0.834  0.834  0.754  1.0
  Fe  Fe12  1  0.000  0.166  0.754  1.0
  Fe  Fe13  1  0.166  0.000  0.754  1.0
  Fe  Fe14  1  0.334  0.827  0.748  1.0
  Fe  Fe15  1  0.493  0.827  0.252  1.0
  Fe  Fe16  1  0.334  0.507  0.252  1.0
  Fe  Fe17  1  0.173  0.666  0.252  1.0
  Fe  Fe18  1  0.664  0.000  0.755  1.0
  Fe  Fe19  1  0.000  0.664  0.755  1.0
  Fe  Fe20  1  0.336  0.336  0.755  1.0
  Fe  Fe21  1  0.000  0.336  0.245  1.0
  Fe  Fe22  1  0.336  0.000  0.245  1.0
  Fe  Fe23  1  0.664  0.664  0.245  1.0
  N  N24  1  0.343  0.171  0.000  1.0
  N  N25  1  0.829  0.657  0.000  1.0
  N  N26  1  0.829  0.171  0.000  1.0
  N  N27  1  0.657  0.829  0.000  1.0
  N  N28  1  0.171  0.343  0.000  1.0
  N  N29  1  0.171  0.829  0.000  1.0
  N  N30  1  0.000  0.500  0.500  1.0
  N  N31  1  0.500  0.000  0.500  1.0
  N  N32  1  0.500  0.500  0.500  1.0
  N  N33  1  0.000  0.000  0.500  1.0
[/CIF]
.
The structure described by Fe12N5 crystallizes in the trigonal P-31m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a bent 120 degrees geometry to one N(1) and one N(2) atom. In the second Fe site, Fe(2) is bonded in a distorted T-shaped geometry to one N(3) and two equivalent N(1) atoms. In the third Fe site, Fe(3) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded to six equivalent Fe(2) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N(1) is bonded to two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third N site, N(2) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. is represented by the CIF card [CIF]
data_Fe12N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.411
_cell_length_b   9.411
_cell_length_c   4.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   330.447
_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
  Fe  Fe0  1  0.493  0.666  0.748  1.0
  Fe  Fe1  1  0.173  0.507  0.748  1.0
  Fe  Fe2  1  0.666  0.173  0.252  1.0
  Fe  Fe3  1  0.827  0.493  0.252  1.0
  Fe  Fe4  1  0.507  0.334  0.252  1.0
  Fe  Fe5  1  0.827  0.334  0.748  1.0
  Fe  Fe6  1  0.507  0.173  0.748  1.0
  Fe  Fe7  1  0.666  0.493  0.748  1.0
  Fe  Fe8  1  0.166  0.166  0.246  1.0
  Fe  Fe9  1  0.834  0.000  0.246  1.0
  Fe  Fe10  1  0.000  0.834  0.246  1.0
  Fe  Fe11  1  0.834  0.834  0.754  1.0
  Fe  Fe12  1  0.000  0.166  0.754  1.0
  Fe  Fe13  1  0.166  0.000  0.754  1.0
  Fe  Fe14  1  0.334  0.827  0.748  1.0
  Fe  Fe15  1  0.493  0.827  0.252  1.0
  Fe  Fe16  1  0.334  0.507  0.252  1.0
  Fe  Fe17  1  0.173  0.666  0.252  1.0
  Fe  Fe18  1  0.664  0.000  0.755  1.0
  Fe  Fe19  1  0.000  0.664  0.755  1.0
  Fe  Fe20  1  0.336  0.336  0.755  1.0
  Fe  Fe21  1  0.000  0.336  0.245  1.0
  Fe  Fe22  1  0.336  0.000  0.245  1.0
  Fe  Fe23  1  0.664  0.664  0.245  1.0
  N  N24  1  0.343  0.171  0.000  1.0
  N  N25  1  0.829  0.657  0.000  1.0
  N  N26  1  0.829  0.171  0.000  1.0
  N  N27  1  0.657  0.829  0.000  1.0
  N  N28  1  0.171  0.343  0.000  1.0
  N  N29  1  0.171  0.829  0.000  1.0
  N  N30  1  0.000  0.500  0.500  1.0
  N  N31  1  0.500  0.000  0.500  1.0
  N  N32  1  0.500  0.500  0.500  1.0
  N  N33  1  0.000  0.000  0.500  1.0
[/CIF]
.