The material described by Fe(NiN)3 crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to one N(2) and three equivalent N(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Ni(2), and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing NFeNi4 square pyramids. In the second N site, N(2) is bonded to one Fe(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing NFeNi4 square pyramids. is represented by the CIF file [CIF]
data_Fe(NiN)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.808
_cell_length_b   6.808
_cell_length_c   3.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.292
_symmetry_Int_Tables_number   1
_cell_volume   149.278
_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  0.665  0.335  0.750  1.0
  Fe  Fe1  1  0.335  0.665  0.250  1.0
  Ni  Ni2  1  0.856  0.708  0.250  1.0
  Ni  Ni3  1  0.850  0.150  0.250  1.0
  Ni  Ni4  1  0.292  0.144  0.250  1.0
  Ni  Ni5  1  0.144  0.292  0.750  1.0
  Ni  Ni6  1  0.150  0.850  0.750  1.0
  Ni  Ni7  1  0.708  0.856  0.750  1.0
  N  N8  1  0.815  0.632  0.750  1.0
  N  N9  1  0.814  0.186  0.750  1.0
  N  N10  1  0.368  0.185  0.750  1.0
  N  N11  1  0.185  0.368  0.250  1.0
  N  N12  1  0.186  0.814  0.250  1.0
  N  N13  1  0.632  0.815  0.250  1.0
[/CIF]
.
The material described by Fe(NiN)3 crystallizes in the orthorhombic Cmcm space group. Fe(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to one N(2) and three equivalent N(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Ni(2), and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing NFeNi4 square pyramids. In the second N site, N(2) is bonded to one Fe(1), two equivalent Ni(1), and two equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing NFeNi4 square pyramids. is represented by the CIF file [CIF]
data_Fe(NiN)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.808
_cell_length_b   6.808
_cell_length_c   3.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.292
_symmetry_Int_Tables_number   1
_cell_volume   149.278
_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  0.665  0.335  0.750  1.0
  Fe  Fe1  1  0.335  0.665  0.250  1.0
  Ni  Ni2  1  0.856  0.708  0.250  1.0
  Ni  Ni3  1  0.850  0.150  0.250  1.0
  Ni  Ni4  1  0.292  0.144  0.250  1.0
  Ni  Ni5  1  0.144  0.292  0.750  1.0
  Ni  Ni6  1  0.150  0.850  0.750  1.0
  Ni  Ni7  1  0.708  0.856  0.750  1.0
  N  N8  1  0.815  0.632  0.750  1.0
  N  N9  1  0.814  0.186  0.750  1.0
  N  N10  1  0.368  0.185  0.750  1.0
  N  N11  1  0.185  0.368  0.250  1.0
  N  N12  1  0.186  0.814  0.250  1.0
  N  N13  1  0.632  0.815  0.250  1.0
[/CIF]
.