The material described by Nb5O12F crystallizes in the orthorhombic Pmma space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O7 pentagonal bipyramid, corners with two equivalent Nb(3)O6F pentagonal bipyramids,  an edgeedge with one Nb(3)O6F pentagonal bipyramid, and  an edgeedge with one Nb(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 14-30°. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O7 pentagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Nb(3)O6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. In the third Nb site, Nb(3) is bonded to one O(1), one O(7), two equivalent O(5), two equivalent O(6), and one F(1) atom to form NbO6F pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6F pentagonal bipyramids,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(3)O6F pentagonal bipyramid, and  an edgeedge with one Nb(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 40-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Nb(1), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(3) atoms. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(2), and one Nb(3) atom. F(1) is bonded in a linear geometry to two equivalent Nb(3) atoms. is represented by the CIF file [CIF]
data_Nb5O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.892
_cell_length_b   6.379
_cell_length_c   18.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.292
_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
  Nb  Nb0  1  0.000  0.227  0.645  1.0
  Nb  Nb1  1  0.000  0.227  0.855  1.0
  Nb  Nb2  1  0.000  0.218  0.250  1.0
  Nb  Nb3  1  0.000  0.309  0.063  1.0
  Nb  Nb4  1  0.000  0.309  0.437  1.0
  Nb  Nb5  1  0.000  0.691  0.563  1.0
  Nb  Nb6  1  0.000  0.691  0.937  1.0
  Nb  Nb7  1  0.000  0.782  0.750  1.0
  Nb  Nb8  1  0.000  0.773  0.355  1.0
  Nb  Nb9  1  0.000  0.773  0.145  1.0
  O  O10  1  0.000  0.094  0.144  1.0
  O  O11  1  0.000  0.094  0.356  1.0
  O  O12  1  0.000  0.145  0.750  1.0
  O  O13  1  0.500  0.208  0.634  1.0
  O  O14  1  0.500  0.208  0.866  1.0
  O  O15  1  0.500  0.204  0.250  1.0
  O  O16  1  0.500  0.293  0.060  1.0
  O  O17  1  0.500  0.293  0.440  1.0
  O  O18  1  0.000  0.376  0.548  1.0
  O  O19  1  0.000  0.376  0.952  1.0
  O  O20  1  0.000  0.466  0.174  1.0
  O  O21  1  0.000  0.466  0.326  1.0
  O  O22  1  0.000  0.534  0.674  1.0
  O  O23  1  0.000  0.534  0.826  1.0
  O  O24  1  0.000  0.624  0.048  1.0
  O  O25  1  0.000  0.624  0.452  1.0
  O  O26  1  0.500  0.707  0.560  1.0
  O  O27  1  0.500  0.707  0.940  1.0
  O  O28  1  0.500  0.796  0.750  1.0
  O  O29  1  0.500  0.792  0.366  1.0
  O  O30  1  0.500  0.792  0.134  1.0
  O  O31  1  0.000  0.855  0.250  1.0
  O  O32  1  0.000  0.906  0.644  1.0
  O  O33  1  0.000  0.906  0.856  1.0
  F  F34  1  0.000  0.000  0.000  1.0
  F  F35  1  0.000  0.000  0.500  1.0
[/CIF]
.
The material described by Nb5O12F crystallizes in the orthorhombic Pmma space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(6), one O(7), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O7 pentagonal bipyramid, corners with two equivalent Nb(3)O6F pentagonal bipyramids,  an edgeedge with one Nb(3)O6F pentagonal bipyramid, and  an edgeedge with one Nb(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 14-30°. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O7 pentagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Nb(3)O6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. In the third Nb site, Nb(3) is bonded to one O(1), one O(7), two equivalent O(5), two equivalent O(6), and one F(1) atom to form NbO6F pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6F pentagonal bipyramids,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(3)O6F pentagonal bipyramid, and  an edgeedge with one Nb(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 40-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Nb(1), one Nb(2), and one Nb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(3) atoms. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one Nb(2), and one Nb(3) atom. F(1) is bonded in a linear geometry to two equivalent Nb(3) atoms. is represented by the CIF file [CIF]
data_Nb5O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.892
_cell_length_b   6.379
_cell_length_c   18.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.292
_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
  Nb  Nb0  1  0.000  0.227  0.645  1.0
  Nb  Nb1  1  0.000  0.227  0.855  1.0
  Nb  Nb2  1  0.000  0.218  0.250  1.0
  Nb  Nb3  1  0.000  0.309  0.063  1.0
  Nb  Nb4  1  0.000  0.309  0.437  1.0
  Nb  Nb5  1  0.000  0.691  0.563  1.0
  Nb  Nb6  1  0.000  0.691  0.937  1.0
  Nb  Nb7  1  0.000  0.782  0.750  1.0
  Nb  Nb8  1  0.000  0.773  0.355  1.0
  Nb  Nb9  1  0.000  0.773  0.145  1.0
  O  O10  1  0.000  0.094  0.144  1.0
  O  O11  1  0.000  0.094  0.356  1.0
  O  O12  1  0.000  0.145  0.750  1.0
  O  O13  1  0.500  0.208  0.634  1.0
  O  O14  1  0.500  0.208  0.866  1.0
  O  O15  1  0.500  0.204  0.250  1.0
  O  O16  1  0.500  0.293  0.060  1.0
  O  O17  1  0.500  0.293  0.440  1.0
  O  O18  1  0.000  0.376  0.548  1.0
  O  O19  1  0.000  0.376  0.952  1.0
  O  O20  1  0.000  0.466  0.174  1.0
  O  O21  1  0.000  0.466  0.326  1.0
  O  O22  1  0.000  0.534  0.674  1.0
  O  O23  1  0.000  0.534  0.826  1.0
  O  O24  1  0.000  0.624  0.048  1.0
  O  O25  1  0.000  0.624  0.452  1.0
  O  O26  1  0.500  0.707  0.560  1.0
  O  O27  1  0.500  0.707  0.940  1.0
  O  O28  1  0.500  0.796  0.750  1.0
  O  O29  1  0.500  0.792  0.366  1.0
  O  O30  1  0.500  0.792  0.134  1.0
  O  O31  1  0.000  0.855  0.250  1.0
  O  O32  1  0.000  0.906  0.644  1.0
  O  O33  1  0.000  0.906  0.856  1.0
  F  F34  1  0.000  0.000  0.000  1.0
  F  F35  1  0.000  0.000  0.500  1.0
[/CIF]
.