The material described by Fe4N2Se3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent Se(1), and two equivalent Se(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 120 degrees geometry to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms. N(1) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form NFe4 tetrahedra that share corners with two equivalent N(1)Fe4 tetrahedra, corners with four equivalent Se(2)Fe5 trigonal bipyramids,  an edgeedge with one N(1)Fe4 tetrahedra, and edges with three equivalent Se(2)Fe5 trigonal bipyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Fe(2) and four equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Fe(1) and three equivalent Fe(2) atoms to form distorted SeFe5 trigonal bipyramids that share corners with four equivalent N(1)Fe4 tetrahedra, corners with four equivalent Se(2)Fe5 trigonal bipyramids, edges with three equivalent N(1)Fe4 tetrahedra, and edges with two equivalent Se(2)Fe5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.576
_cell_length_b   11.823
_cell_length_c   3.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.051
_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  0.691  0.935  0.500  1.0
  Fe  Fe1  1  0.309  0.065  0.500  1.0
  Fe  Fe2  1  0.191  0.565  0.000  1.0
  Fe  Fe3  1  0.809  0.435  0.000  1.0
  Fe  Fe4  1  0.797  0.637  0.500  1.0
  Fe  Fe5  1  0.203  0.363  0.500  1.0
  Fe  Fe6  1  0.297  0.863  0.000  1.0
  Fe  Fe7  1  0.703  0.137  0.000  1.0
  Se  Se8  1  0.500  0.500  0.500  1.0
  Se  Se9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.863  0.278  0.500  1.0
  Se  Se11  1  0.137  0.722  0.500  1.0
  Se  Se12  1  0.363  0.222  0.000  1.0
  Se  Se13  1  0.637  0.778  0.000  1.0
  N  N14  1  0.598  0.079  0.500  1.0
  N  N15  1  0.402  0.921  0.500  1.0
  N  N16  1  0.098  0.421  0.000  1.0
  N  N17  1  0.902  0.579  0.000  1.0
[/CIF]
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The material described by Fe4N2Se3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent Se(1), and two equivalent Se(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 120 degrees geometry to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms. N(1) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form NFe4 tetrahedra that share corners with two equivalent N(1)Fe4 tetrahedra, corners with four equivalent Se(2)Fe5 trigonal bipyramids,  an edgeedge with one N(1)Fe4 tetrahedra, and edges with three equivalent Se(2)Fe5 trigonal bipyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Fe(2) and four equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Fe(1) and three equivalent Fe(2) atoms to form distorted SeFe5 trigonal bipyramids that share corners with four equivalent N(1)Fe4 tetrahedra, corners with four equivalent Se(2)Fe5 trigonal bipyramids, edges with three equivalent N(1)Fe4 tetrahedra, and edges with two equivalent Se(2)Fe5 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.576
_cell_length_b   11.823
_cell_length_c   3.113
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.051
_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  0.691  0.935  0.500  1.0
  Fe  Fe1  1  0.309  0.065  0.500  1.0
  Fe  Fe2  1  0.191  0.565  0.000  1.0
  Fe  Fe3  1  0.809  0.435  0.000  1.0
  Fe  Fe4  1  0.797  0.637  0.500  1.0
  Fe  Fe5  1  0.203  0.363  0.500  1.0
  Fe  Fe6  1  0.297  0.863  0.000  1.0
  Fe  Fe7  1  0.703  0.137  0.000  1.0
  Se  Se8  1  0.500  0.500  0.500  1.0
  Se  Se9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.863  0.278  0.500  1.0
  Se  Se11  1  0.137  0.722  0.500  1.0
  Se  Se12  1  0.363  0.222  0.000  1.0
  Se  Se13  1  0.637  0.778  0.000  1.0
  N  N14  1  0.598  0.079  0.500  1.0
  N  N15  1  0.402  0.921  0.500  1.0
  N  N16  1  0.098  0.421  0.000  1.0
  N  N17  1  0.902  0.579  0.000  1.0
[/CIF]
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