The material structure described by Ni4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent Se(2) atoms. In the second Ni site, Ni(2) is bonded to two equivalent N(1) and two equivalent Se(1) atoms to form distorted corner-sharing NiSe2N2 tetrahedra. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms. N(1) is bonded to one Ni(1), one Ni(2), and two equivalent Ni(3) atoms to form distorted NNi4 tetrahedra that share corners with four equivalent Se(1)Ni4 tetrahedra, corners with six equivalent Se(2)Ni4 tetrahedra,  an edgeedge with one Se(2)Ni4 tetrahedra, and edges with two equivalent N(1)Ni4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ni(2) and two equivalent Ni(3) atoms to form SeNi4 tetrahedra that share corners with two equivalent Se(1)Ni4 tetrahedra, corners with six equivalent Se(2)Ni4 tetrahedra, and corners with eight equivalent N(1)Ni4 tetrahedra. In the second Se site, Se(2) is bonded to one Ni(1) and three equivalent Ni(3) atoms to form distorted SeNi4 tetrahedra that share corners with three equivalent Se(1)Ni4 tetrahedra, corners with five equivalent Se(2)Ni4 tetrahedra, corners with six equivalent N(1)Ni4 tetrahedra,  an edgeedge with one N(1)Ni4 tetrahedra, and  an edgeedge with one Se(2)Ni4 tetrahedra. is represented by the CIF card [CIF]
data_Ni4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   10.116
_cell_length_c   8.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.972
_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
  Ni  Ni0  1  0.457  0.250  0.833  1.0
  Ni  Ni1  1  0.957  0.250  0.667  1.0
  Ni  Ni2  1  0.543  0.750  0.167  1.0
  Ni  Ni3  1  0.043  0.750  0.333  1.0
  Ni  Ni4  1  0.778  0.250  0.408  1.0
  Ni  Ni5  1  0.278  0.250  0.092  1.0
  Ni  Ni6  1  0.222  0.750  0.592  1.0
  Ni  Ni7  1  0.722  0.750  0.908  1.0
  Ni  Ni8  1  0.705  0.458  0.068  1.0
  Ni  Ni9  1  0.205  0.042  0.432  1.0
  Ni  Ni10  1  0.295  0.958  0.932  1.0
  Ni  Ni11  1  0.795  0.542  0.568  1.0
  Ni  Ni12  1  0.295  0.542  0.932  1.0
  Ni  Ni13  1  0.795  0.958  0.568  1.0
  Ni  Ni14  1  0.705  0.042  0.068  1.0
  Ni  Ni15  1  0.205  0.458  0.432  1.0
  Se  Se16  1  0.880  0.250  0.145  1.0
  Se  Se17  1  0.380  0.250  0.355  1.0
  Se  Se18  1  0.120  0.750  0.855  1.0
  Se  Se19  1  0.620  0.750  0.645  1.0
  Se  Se20  1  0.562  0.556  0.326  1.0
  Se  Se21  1  0.062  0.944  0.174  1.0
  Se  Se22  1  0.438  0.056  0.674  1.0
  Se  Se23  1  0.938  0.444  0.826  1.0
  Se  Se24  1  0.438  0.444  0.674  1.0
  Se  Se25  1  0.938  0.056  0.826  1.0
  Se  Se26  1  0.562  0.944  0.326  1.0
  Se  Se27  1  0.062  0.556  0.174  1.0
  N  N28  1  0.562  0.620  0.008  1.0
  N  N29  1  0.062  0.880  0.492  1.0
  N  N30  1  0.438  0.120  0.992  1.0
  N  N31  1  0.938  0.380  0.508  1.0
  N  N32  1  0.438  0.380  0.992  1.0
  N  N33  1  0.938  0.120  0.508  1.0
  N  N34  1  0.562  0.880  0.008  1.0
  N  N35  1  0.062  0.620  0.492  1.0
[/CIF]
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The material structure described by Ni4N2Se3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent Se(2) atoms. In the second Ni site, Ni(2) is bonded to two equivalent N(1) and two equivalent Se(1) atoms to form distorted corner-sharing NiSe2N2 tetrahedra. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to two equivalent N(1), one Se(1), and three equivalent Se(2) atoms. N(1) is bonded to one Ni(1), one Ni(2), and two equivalent Ni(3) atoms to form distorted NNi4 tetrahedra that share corners with four equivalent Se(1)Ni4 tetrahedra, corners with six equivalent Se(2)Ni4 tetrahedra,  an edgeedge with one Se(2)Ni4 tetrahedra, and edges with two equivalent N(1)Ni4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ni(2) and two equivalent Ni(3) atoms to form SeNi4 tetrahedra that share corners with two equivalent Se(1)Ni4 tetrahedra, corners with six equivalent Se(2)Ni4 tetrahedra, and corners with eight equivalent N(1)Ni4 tetrahedra. In the second Se site, Se(2) is bonded to one Ni(1) and three equivalent Ni(3) atoms to form distorted SeNi4 tetrahedra that share corners with three equivalent Se(1)Ni4 tetrahedra, corners with five equivalent Se(2)Ni4 tetrahedra, corners with six equivalent N(1)Ni4 tetrahedra,  an edgeedge with one N(1)Ni4 tetrahedra, and  an edgeedge with one Se(2)Ni4 tetrahedra. is represented by the CIF card [CIF]
data_Ni4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   10.116
_cell_length_c   8.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.972
_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
  Ni  Ni0  1  0.457  0.250  0.833  1.0
  Ni  Ni1  1  0.957  0.250  0.667  1.0
  Ni  Ni2  1  0.543  0.750  0.167  1.0
  Ni  Ni3  1  0.043  0.750  0.333  1.0
  Ni  Ni4  1  0.778  0.250  0.408  1.0
  Ni  Ni5  1  0.278  0.250  0.092  1.0
  Ni  Ni6  1  0.222  0.750  0.592  1.0
  Ni  Ni7  1  0.722  0.750  0.908  1.0
  Ni  Ni8  1  0.705  0.458  0.068  1.0
  Ni  Ni9  1  0.205  0.042  0.432  1.0
  Ni  Ni10  1  0.295  0.958  0.932  1.0
  Ni  Ni11  1  0.795  0.542  0.568  1.0
  Ni  Ni12  1  0.295  0.542  0.932  1.0
  Ni  Ni13  1  0.795  0.958  0.568  1.0
  Ni  Ni14  1  0.705  0.042  0.068  1.0
  Ni  Ni15  1  0.205  0.458  0.432  1.0
  Se  Se16  1  0.880  0.250  0.145  1.0
  Se  Se17  1  0.380  0.250  0.355  1.0
  Se  Se18  1  0.120  0.750  0.855  1.0
  Se  Se19  1  0.620  0.750  0.645  1.0
  Se  Se20  1  0.562  0.556  0.326  1.0
  Se  Se21  1  0.062  0.944  0.174  1.0
  Se  Se22  1  0.438  0.056  0.674  1.0
  Se  Se23  1  0.938  0.444  0.826  1.0
  Se  Se24  1  0.438  0.444  0.674  1.0
  Se  Se25  1  0.938  0.056  0.826  1.0
  Se  Se26  1  0.562  0.944  0.326  1.0
  Se  Se27  1  0.062  0.556  0.174  1.0
  N  N28  1  0.562  0.620  0.008  1.0
  N  N29  1  0.062  0.880  0.492  1.0
  N  N30  1  0.438  0.120  0.992  1.0
  N  N31  1  0.938  0.380  0.508  1.0
  N  N32  1  0.438  0.380  0.992  1.0
  N  N33  1  0.938  0.120  0.508  1.0
  N  N34  1  0.562  0.880  0.008  1.0
  N  N35  1  0.062  0.620  0.492  1.0
[/CIF]
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