The material described by Fe4OF8 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(15), one F(3), one F(6), and one F(9) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(7)F6 octahedra and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. In the second Fe site, Fe(2) is bonded to one O(2), one F(10), one F(11), one F(16), one F(2), and one F(7) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(7)F6 octahedra and  a faceface with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the third Fe site, Fe(3) is bonded to one O(1), one F(13), one F(14), one F(3), one F(8), and one F(9) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(8)F6 octahedra and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(12), one F(2), one F(4), one F(5), and one F(7) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(8)F6 octahedra and  a faceface with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one F(13), one F(14), one F(3), one F(8), and one F(9) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(2), one F(10), one F(11), one F(16), one F(2), and one F(7) atom. In the seventh Fe site, Fe(7) is bonded to one F(1), one F(10), one F(11), one F(15), one F(16), and one F(6) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. In the eighth Fe site, Fe(8) is bonded to one F(12), one F(13), one F(14), one F(4), one F(5), and one F(8) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(7) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(8) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(8) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(7) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a T-shaped geometry to one Fe(2), one Fe(6), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a T-shaped geometry to one Fe(2), one Fe(6), and one Fe(7) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(8) atom. In the thirteenth F site, F(13) is bonded in a T-shaped geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(7) atom. In the sixteenth F site, F(16) is bonded in a T-shaped geometry to one Fe(2), one Fe(6), and one Fe(7) atom. is represented by the CIF file [CIF]
data_Fe4OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.359
_cell_length_c   14.956
_cell_angle_alpha   89.892
_cell_angle_beta   89.609
_cell_angle_gamma   120.034
_symmetry_Int_Tables_number   1
_cell_volume   376.760
_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  0.333  0.694  0.822  1.0
  Fe  Fe1  1  0.329  0.666  0.517  1.0
  Fe  Fe2  1  0.327  0.655  0.019  1.0
  Fe  Fe3  1  0.337  0.646  0.321  1.0
  Fe  Fe4  1  0.645  0.293  0.973  1.0
  Fe  Fe5  1  0.649  0.353  0.474  1.0
  Fe  Fe6  1  0.668  0.348  0.680  1.0
  Fe  Fe7  1  0.670  0.323  0.180  1.0
  O  O8  1  0.377  0.954  0.925  1.0
  O  O9  1  0.382  0.419  0.424  1.0
  F  F10  1  0.988  0.623  0.744  1.0
  F  F11  1  0.014  0.640  0.423  1.0
  F  F12  1  0.010  0.371  0.923  1.0
  F  F13  1  0.390  0.998  0.248  1.0
  F  F14  1  0.987  0.364  0.243  1.0
  F  F15  1  0.391  0.394  0.747  1.0
  F  F16  1  0.618  0.009  0.424  1.0
  F  F17  1  0.409  0.355  0.078  1.0
  F  F18  1  0.614  0.609  0.924  1.0
  F  F19  1  0.407  0.051  0.579  1.0
  F  F20  1  0.644  0.605  0.584  1.0
  F  F21  1  0.633  0.611  0.239  1.0
  F  F22  1  0.944  0.574  0.079  1.0
  F  F23  1  0.638  0.038  0.085  1.0
  F  F24  1  0.632  0.022  0.740  1.0
  F  F25  1  0.942  0.370  0.580  1.0
[/CIF]
.
The material described by Fe4OF8 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(15), one F(3), one F(6), and one F(9) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(7)F6 octahedra and  a faceface with one Fe(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. In the second Fe site, Fe(2) is bonded to one O(2), one F(10), one F(11), one F(16), one F(2), and one F(7) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(7)F6 octahedra and  a faceface with one Fe(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the third Fe site, Fe(3) is bonded to one O(1), one F(13), one F(14), one F(3), one F(8), and one F(9) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(8)F6 octahedra and  a faceface with one Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 39-41°. In the fourth Fe site, Fe(4) is bonded to one O(2), one F(12), one F(2), one F(4), one F(5), and one F(7) atom to form distorted FeOF5 octahedra that share corners with three equivalent Fe(8)F6 octahedra and  a faceface with one Fe(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one O(1), one F(13), one F(14), one F(3), one F(8), and one F(9) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(2), one F(10), one F(11), one F(16), one F(2), and one F(7) atom. In the seventh Fe site, Fe(7) is bonded to one F(1), one F(10), one F(11), one F(15), one F(16), and one F(6) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. In the eighth Fe site, Fe(8) is bonded to one F(12), one F(13), one F(14), one F(4), one F(5), and one F(8) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 36-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(7) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(8) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(8) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(7) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Fe(6) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the tenth F site, F(10) is bonded in a T-shaped geometry to one Fe(2), one Fe(6), and one Fe(7) atom. In the eleventh F site, F(11) is bonded in a T-shaped geometry to one Fe(2), one Fe(6), and one Fe(7) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one Fe(8) atom. In the thirteenth F site, F(13) is bonded in a T-shaped geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Fe(3), one Fe(5), and one Fe(8) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(7) atom. In the sixteenth F site, F(16) is bonded in a T-shaped geometry to one Fe(2), one Fe(6), and one Fe(7) atom. is represented by the CIF file [CIF]
data_Fe4OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.359
_cell_length_c   14.956
_cell_angle_alpha   89.892
_cell_angle_beta   89.609
_cell_angle_gamma   120.034
_symmetry_Int_Tables_number   1
_cell_volume   376.760
_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  0.333  0.694  0.822  1.0
  Fe  Fe1  1  0.329  0.666  0.517  1.0
  Fe  Fe2  1  0.327  0.655  0.019  1.0
  Fe  Fe3  1  0.337  0.646  0.321  1.0
  Fe  Fe4  1  0.645  0.293  0.973  1.0
  Fe  Fe5  1  0.649  0.353  0.474  1.0
  Fe  Fe6  1  0.668  0.348  0.680  1.0
  Fe  Fe7  1  0.670  0.323  0.180  1.0
  O  O8  1  0.377  0.954  0.925  1.0
  O  O9  1  0.382  0.419  0.424  1.0
  F  F10  1  0.988  0.623  0.744  1.0
  F  F11  1  0.014  0.640  0.423  1.0
  F  F12  1  0.010  0.371  0.923  1.0
  F  F13  1  0.390  0.998  0.248  1.0
  F  F14  1  0.987  0.364  0.243  1.0
  F  F15  1  0.391  0.394  0.747  1.0
  F  F16  1  0.618  0.009  0.424  1.0
  F  F17  1  0.409  0.355  0.078  1.0
  F  F18  1  0.614  0.609  0.924  1.0
  F  F19  1  0.407  0.051  0.579  1.0
  F  F20  1  0.644  0.605  0.584  1.0
  F  F21  1  0.633  0.611  0.239  1.0
  F  F22  1  0.944  0.574  0.079  1.0
  F  F23  1  0.638  0.038  0.085  1.0
  F  F24  1  0.632  0.022  0.740  1.0
  F  F25  1  0.942  0.370  0.580  1.0
[/CIF]
.