The compound described by Zr4N3OF5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one O(1), one F(2), one F(4), and one F(5) atom. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent N(2), two equivalent N(3), one F(4), one F(5), and two equivalent F(1) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one O(1), one F(3), one F(4), and one F(5) atom. In the fourth Zr site, Zr(4) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(4) atoms to form NZr4 tetrahedra that share corners with two equivalent N(2)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra,  an edgeedge with one N(1)Zr4 tetrahedra,  an edgeedge with one N(3)Zr4 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with three equivalent N(3)Zr4 tetrahedra. In the third N site, N(3) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with two equivalent N(3)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra,  an edgeedge with one N(1)Zr4 tetrahedra, and edges with three equivalent N(2)Zr4 tetrahedra. O(1) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(4) atoms to form OZr4 tetrahedra that share corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(3)Zr4 tetrahedra,  an edgeedge with one N(2)Zr4 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with two equivalent N(1)Zr4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(2) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Zr(4) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Zr(3) and two equivalent Zr(4) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Zr(3) atom. is represented by the CIF file [CIF]
data_Zr4N3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.151
_cell_length_c   21.542
_cell_angle_alpha   89.738
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   595.795
_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
  Zr  Zr0  1  0.713  0.813  0.128  1.0
  Zr  Zr1  1  0.287  0.187  0.872  1.0
  Zr  Zr2  1  0.213  0.187  0.372  1.0
  Zr  Zr3  1  0.787  0.813  0.628  1.0
  Zr  Zr4  1  0.270  0.809  0.250  1.0
  Zr  Zr5  1  0.730  0.191  0.750  1.0
  Zr  Zr6  1  0.770  0.191  0.250  1.0
  Zr  Zr7  1  0.230  0.809  0.750  1.0
  Zr  Zr8  1  0.720  0.801  0.372  1.0
  Zr  Zr9  1  0.280  0.199  0.628  1.0
  Zr  Zr10  1  0.220  0.199  0.128  1.0
  Zr  Zr11  1  0.780  0.801  0.872  1.0
  Zr  Zr12  1  0.733  0.198  0.999  1.0
  Zr  Zr13  1  0.267  0.802  0.001  1.0
  Zr  Zr14  1  0.233  0.802  0.501  1.0
  Zr  Zr15  1  0.767  0.198  0.499  1.0
  N  N16  1  0.964  0.971  0.438  1.0
  N  N17  1  0.036  0.029  0.562  1.0
  N  N18  1  0.464  0.029  0.062  1.0
  N  N19  1  0.536  0.971  0.938  1.0
  N  N20  1  0.501  0.959  0.686  1.0
  N  N21  1  0.499  0.041  0.314  1.0
  N  N22  1  0.001  0.041  0.814  1.0
  N  N23  1  0.999  0.959  0.186  1.0
  N  N24  1  0.998  0.956  0.312  1.0
  N  N25  1  0.002  0.044  0.688  1.0
  N  N26  1  0.498  0.044  0.188  1.0
  N  N27  1  0.502  0.956  0.812  1.0
  O  O28  1  0.465  0.014  0.440  1.0
  O  O29  1  0.535  0.986  0.560  1.0
  O  O30  1  0.965  0.986  0.060  1.0
  O  O31  1  0.035  0.014  0.940  1.0
  F  F32  1  0.626  0.577  0.252  1.0
  F  F33  1  0.374  0.423  0.748  1.0
  F  F34  1  0.126  0.423  0.248  1.0
  F  F35  1  0.874  0.577  0.752  1.0
  F  F36  1  0.620  0.548  0.048  1.0
  F  F37  1  0.380  0.452  0.952  1.0
  F  F38  1  0.120  0.452  0.452  1.0
  F  F39  1  0.880  0.548  0.548  1.0
  F  F40  1  0.623  0.523  0.448  1.0
  F  F41  1  0.377  0.477  0.552  1.0
  F  F42  1  0.123  0.477  0.052  1.0
  F  F43  1  0.877  0.523  0.948  1.0
  F  F44  1  0.865  0.435  0.150  1.0
  F  F45  1  0.135  0.565  0.850  1.0
  F  F46  1  0.365  0.565  0.350  1.0
  F  F47  1  0.635  0.435  0.650  1.0
  F  F48  1  0.876  0.431  0.348  1.0
  F  F49  1  0.124  0.569  0.652  1.0
  F  F50  1  0.376  0.569  0.152  1.0
  F  F51  1  0.624  0.431  0.848  1.0
[/CIF]
.
The compound described by Zr4N3OF5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one O(1), one F(2), one F(4), and one F(5) atom. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent N(2), two equivalent N(3), one F(4), one F(5), and two equivalent F(1) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one O(1), one F(3), one F(4), and one F(5) atom. In the fourth Zr site, Zr(4) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(4) atoms to form NZr4 tetrahedra that share corners with two equivalent N(2)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra,  an edgeedge with one N(1)Zr4 tetrahedra,  an edgeedge with one N(3)Zr4 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with three equivalent N(3)Zr4 tetrahedra. In the third N site, N(3) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share corners with two equivalent N(3)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra,  an edgeedge with one N(1)Zr4 tetrahedra, and edges with three equivalent N(2)Zr4 tetrahedra. O(1) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(4) atoms to form OZr4 tetrahedra that share corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(3)Zr4 tetrahedra,  an edgeedge with one N(2)Zr4 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with two equivalent N(1)Zr4 tetrahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(2) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Zr(4) atoms. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Zr(3) and two equivalent Zr(4) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Zr(3) atom. is represented by the CIF file [CIF]
data_Zr4N3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.151
_cell_length_c   21.542
_cell_angle_alpha   89.738
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   595.795
_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
  Zr  Zr0  1  0.713  0.813  0.128  1.0
  Zr  Zr1  1  0.287  0.187  0.872  1.0
  Zr  Zr2  1  0.213  0.187  0.372  1.0
  Zr  Zr3  1  0.787  0.813  0.628  1.0
  Zr  Zr4  1  0.270  0.809  0.250  1.0
  Zr  Zr5  1  0.730  0.191  0.750  1.0
  Zr  Zr6  1  0.770  0.191  0.250  1.0
  Zr  Zr7  1  0.230  0.809  0.750  1.0
  Zr  Zr8  1  0.720  0.801  0.372  1.0
  Zr  Zr9  1  0.280  0.199  0.628  1.0
  Zr  Zr10  1  0.220  0.199  0.128  1.0
  Zr  Zr11  1  0.780  0.801  0.872  1.0
  Zr  Zr12  1  0.733  0.198  0.999  1.0
  Zr  Zr13  1  0.267  0.802  0.001  1.0
  Zr  Zr14  1  0.233  0.802  0.501  1.0
  Zr  Zr15  1  0.767  0.198  0.499  1.0
  N  N16  1  0.964  0.971  0.438  1.0
  N  N17  1  0.036  0.029  0.562  1.0
  N  N18  1  0.464  0.029  0.062  1.0
  N  N19  1  0.536  0.971  0.938  1.0
  N  N20  1  0.501  0.959  0.686  1.0
  N  N21  1  0.499  0.041  0.314  1.0
  N  N22  1  0.001  0.041  0.814  1.0
  N  N23  1  0.999  0.959  0.186  1.0
  N  N24  1  0.998  0.956  0.312  1.0
  N  N25  1  0.002  0.044  0.688  1.0
  N  N26  1  0.498  0.044  0.188  1.0
  N  N27  1  0.502  0.956  0.812  1.0
  O  O28  1  0.465  0.014  0.440  1.0
  O  O29  1  0.535  0.986  0.560  1.0
  O  O30  1  0.965  0.986  0.060  1.0
  O  O31  1  0.035  0.014  0.940  1.0
  F  F32  1  0.626  0.577  0.252  1.0
  F  F33  1  0.374  0.423  0.748  1.0
  F  F34  1  0.126  0.423  0.248  1.0
  F  F35  1  0.874  0.577  0.752  1.0
  F  F36  1  0.620  0.548  0.048  1.0
  F  F37  1  0.380  0.452  0.952  1.0
  F  F38  1  0.120  0.452  0.452  1.0
  F  F39  1  0.880  0.548  0.548  1.0
  F  F40  1  0.623  0.523  0.448  1.0
  F  F41  1  0.377  0.477  0.552  1.0
  F  F42  1  0.123  0.477  0.052  1.0
  F  F43  1  0.877  0.523  0.948  1.0
  F  F44  1  0.865  0.435  0.150  1.0
  F  F45  1  0.135  0.565  0.850  1.0
  F  F46  1  0.365  0.565  0.350  1.0
  F  F47  1  0.635  0.435  0.650  1.0
  F  F48  1  0.876  0.431  0.348  1.0
  F  F49  1  0.124  0.569  0.652  1.0
  F  F50  1  0.376  0.569  0.152  1.0
  F  F51  1  0.624  0.431  0.848  1.0
[/CIF]
.