The structure described by Fe4OF6 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(5), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(2), one F(10), one F(12), one F(3), one F(4), one F(6), and one F(7) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(11), one F(3), one F(4), one F(5), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the fifth Fe site, Fe(5) is bonded to one O(2), one F(1), one F(11), one F(12), one F(2), one F(5), and one F(6) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the sixth Fe site, Fe(6) is bonded to one O(1), one F(1), one F(10), one F(12), one F(2), one F(6), and one F(7) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the seventh Fe site, Fe(7) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the eighth Fe site, Fe(8) is bonded to one O(1), one F(11), one F(12), one F(3), one F(4), one F(5), and one F(6) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(6), one Fe(7), and one Fe(8) atom to form OFe4 tetrahedra that share corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(10)Fe4 tetrahedra,  an edgeedge with one F(9)Fe4 tetrahedra,  an edgeedge with one F(11)Fe4 trigonal pyramid, and  an edgeedge with one F(12)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form OFe4 tetrahedra that share corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids, corners with two equivalent F(12)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 tetrahedra, and  an edgeedge with one F(8)Fe4 trigonal pyramid. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids, corners with two equivalent F(12)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 tetrahedra, edges with two equivalent F(2)Fe4 tetrahedra, and  an edgeedge with one F(8)Fe4 trigonal pyramid. In the second F site, F(2) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(10)Fe4 tetrahedra,  an edgeedge with one F(9)Fe4 tetrahedra, edges with two equivalent F(1)Fe4 tetrahedra,  an edgeedge with one F(11)Fe4 trigonal pyramid, and  an edgeedge with one F(12)Fe4 trigonal pyramid. In the third F site, F(3) is bonded to one Fe(3), one Fe(4), one Fe(7), and one Fe(8) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(10)Fe4 tetrahedra,  an edgeedge with one F(9)Fe4 tetrahedra, edges with two equivalent F(4)Fe4 tetrahedra,  an edgeedge with one F(11)Fe4 trigonal pyramid, and  an edgeedge with one F(12)Fe4 trigonal pyramid. In the fourth F site, F(4) is bonded to one Fe(3), one Fe(4), one Fe(7), and one Fe(8) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids, corners with two equivalent F(12)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 tetrahedra, edges with two equivalent F(3)Fe4 tetrahedra, and  an edgeedge with one F(8)Fe4 trigonal pyramid. In the fifth F site, F(5) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(11)Fe4 trigonal pyramids. In the sixth F site, F(6) is bonded to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(12)Fe4 trigonal pyramids. In the seventh F site, F(7) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(10)Fe4 tetrahedra. In the eighth F site, F(8) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(7) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(9)Fe4 tetrahedra. In the ninth F site, F(9) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(8)Fe4 trigonal pyramids. In the tenth F site, F(10) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(7)Fe4 tetrahedra. In the eleventh F site, F(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(5)Fe4 tetrahedra. In the twelfth F site, F(12) is bonded to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(6)Fe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   7.109
_cell_length_c   7.108
_cell_angle_alpha   90.024
_cell_angle_beta   89.698
_cell_angle_gamma   90.514
_symmetry_Int_Tables_number   1
_cell_volume   261.806
_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  0.048  0.248  1.000  1.0
  Fe  Fe1  1  0.545  0.507  0.244  1.0
  Fe  Fe2  1  0.951  0.749  0.502  1.0
  Fe  Fe3  1  0.950  0.750  0.999  1.0
  Fe  Fe4  1  0.549  0.003  0.250  1.0
  Fe  Fe5  1  0.050  0.250  0.500  1.0
  Fe  Fe6  1  0.451  0.501  0.749  1.0
  Fe  Fe7  1  0.451  0.999  0.750  1.0
  O  O8  1  0.250  0.248  0.750  1.0
  O  O9  1  0.742  0.750  0.252  1.0
  F  F10  1  0.825  0.237  0.251  1.0
  F  F11  1  0.327  0.258  0.246  1.0
  F  F12  1  0.184  0.757  0.749  1.0
  F  F13  1  0.685  0.748  0.753  1.0
  F  F14  1  0.748  0.040  0.957  1.0
  F  F15  1  0.750  0.039  0.545  1.0
  F  F16  1  0.754  0.456  0.544  1.0
  F  F17  1  0.748  0.454  0.960  1.0
  F  F18  1  0.248  0.546  0.033  1.0
  F  F19  1  0.252  0.544  0.465  1.0
  F  F20  1  0.247  0.958  0.047  1.0
  F  F21  1  0.247  0.961  0.454  1.0
[/CIF]
.
The structure described by Fe4OF6 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(11), one F(2), one F(5), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one F(1), one F(10), one F(2), one F(7), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(2), one F(10), one F(12), one F(3), one F(4), one F(6), and one F(7) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(11), one F(3), one F(4), one F(5), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the fifth Fe site, Fe(5) is bonded to one O(2), one F(1), one F(11), one F(12), one F(2), one F(5), and one F(6) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the sixth Fe site, Fe(6) is bonded to one O(1), one F(1), one F(10), one F(12), one F(2), one F(6), and one F(7) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the seventh Fe site, Fe(7) is bonded to one O(1), one F(10), one F(3), one F(4), one F(7), one F(8), and one F(9) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. In the eighth Fe site, Fe(8) is bonded to one O(1), one F(11), one F(12), one F(3), one F(4), one F(5), and one F(6) atom to form a mixture of distorted corner and edge-sharing FeOF6 pentagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(6), one Fe(7), and one Fe(8) atom to form OFe4 tetrahedra that share corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(10)Fe4 tetrahedra,  an edgeedge with one F(9)Fe4 tetrahedra,  an edgeedge with one F(11)Fe4 trigonal pyramid, and  an edgeedge with one F(12)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form OFe4 tetrahedra that share corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids, corners with two equivalent F(12)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 tetrahedra, and  an edgeedge with one F(8)Fe4 trigonal pyramid. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids, corners with two equivalent F(12)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 tetrahedra, edges with two equivalent F(2)Fe4 tetrahedra, and  an edgeedge with one F(8)Fe4 trigonal pyramid. In the second F site, F(2) is bonded to one Fe(1), one Fe(2), one Fe(5), and one Fe(6) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(10)Fe4 tetrahedra,  an edgeedge with one F(9)Fe4 tetrahedra, edges with two equivalent F(1)Fe4 tetrahedra,  an edgeedge with one F(11)Fe4 trigonal pyramid, and  an edgeedge with one F(12)Fe4 trigonal pyramid. In the third F site, F(3) is bonded to one Fe(3), one Fe(4), one Fe(7), and one Fe(8) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one F(10)Fe4 tetrahedra,  an edgeedge with one F(9)Fe4 tetrahedra, edges with two equivalent F(4)Fe4 tetrahedra,  an edgeedge with one F(11)Fe4 trigonal pyramid, and  an edgeedge with one F(12)Fe4 trigonal pyramid. In the fourth F site, F(4) is bonded to one Fe(3), one Fe(4), one Fe(7), and one Fe(8) atom to form FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids, corners with two equivalent F(12)Fe4 trigonal pyramids,  an edgeedge with one F(5)Fe4 tetrahedra,  an edgeedge with one F(6)Fe4 tetrahedra,  an edgeedge with one F(7)Fe4 tetrahedra, edges with two equivalent F(3)Fe4 tetrahedra, and  an edgeedge with one F(8)Fe4 trigonal pyramid. In the fifth F site, F(5) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(11)Fe4 trigonal pyramids. In the sixth F site, F(6) is bonded to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(12)Fe4 trigonal pyramids. In the seventh F site, F(7) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(10)Fe4 tetrahedra. In the eighth F site, F(8) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(7) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(2)Fe4 tetrahedra, corners with two equivalent F(3)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(2)Fe4 tetrahedra,  an edgeedge with one F(1)Fe4 tetrahedra,  an edgeedge with one F(4)Fe4 tetrahedra, and edges with two equivalent F(9)Fe4 tetrahedra. In the ninth F site, F(9) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(8)Fe4 trigonal pyramids. In the tenth F site, F(10) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form distorted FFe4 tetrahedra that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(7)Fe4 tetrahedra. In the eleventh F site, F(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(6)Fe4 tetrahedra, corners with two equivalent F(9)Fe4 tetrahedra, corners with two equivalent F(12)Fe4 trigonal pyramids, corners with two equivalent F(8)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(5)Fe4 tetrahedra. In the twelfth F site, F(12) is bonded to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom to form distorted FFe4 trigonal pyramids that share corners with two equivalent O(2)Fe4 tetrahedra, corners with two equivalent F(1)Fe4 tetrahedra, corners with two equivalent F(10)Fe4 tetrahedra, corners with two equivalent F(4)Fe4 tetrahedra, corners with two equivalent F(5)Fe4 tetrahedra, corners with two equivalent F(7)Fe4 tetrahedra, corners with two equivalent F(11)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one F(2)Fe4 tetrahedra,  an edgeedge with one F(3)Fe4 tetrahedra, and edges with two equivalent F(6)Fe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   7.109
_cell_length_c   7.108
_cell_angle_alpha   90.024
_cell_angle_beta   89.698
_cell_angle_gamma   90.514
_symmetry_Int_Tables_number   1
_cell_volume   261.806
_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  0.048  0.248  1.000  1.0
  Fe  Fe1  1  0.545  0.507  0.244  1.0
  Fe  Fe2  1  0.951  0.749  0.502  1.0
  Fe  Fe3  1  0.950  0.750  0.999  1.0
  Fe  Fe4  1  0.549  0.003  0.250  1.0
  Fe  Fe5  1  0.050  0.250  0.500  1.0
  Fe  Fe6  1  0.451  0.501  0.749  1.0
  Fe  Fe7  1  0.451  0.999  0.750  1.0
  O  O8  1  0.250  0.248  0.750  1.0
  O  O9  1  0.742  0.750  0.252  1.0
  F  F10  1  0.825  0.237  0.251  1.0
  F  F11  1  0.327  0.258  0.246  1.0
  F  F12  1  0.184  0.757  0.749  1.0
  F  F13  1  0.685  0.748  0.753  1.0
  F  F14  1  0.748  0.040  0.957  1.0
  F  F15  1  0.750  0.039  0.545  1.0
  F  F16  1  0.754  0.456  0.544  1.0
  F  F17  1  0.748  0.454  0.960  1.0
  F  F18  1  0.248  0.546  0.033  1.0
  F  F19  1  0.252  0.544  0.465  1.0
  F  F20  1  0.247  0.958  0.047  1.0
  F  F21  1  0.247  0.961  0.454  1.0
[/CIF]
.