data_Fe4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   6.06
_cell_length_c   9.47
_cell_angle_alpha   89.8
_cell_angle_beta   85.83
_cell_angle_gamma   89.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   271.63
_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  0.72  0.09  0.41  1.0
  Fe  Fe1  1  0.65  0.04  0.08  1.0
  Fe  Fe2  1  0.46  0.03  0.77  1.0
  Fe  Fe3  1  0.4  0.09  0.81  1.0
  Fe  Fe4  1  0.16  0.48  0.22  1.0
  Fe  Fe5  1  0.83  0.61  0.89  1.0
  Fe  Fe6  1  0.56  0.53  0.4  1.0
  Fe  Fe7  1  0.34  0.57  0.2  1.0
  O  O8  1  0.37  0.55  0.59  1.0
  O  O9  1  0.88  0.56  0.85  1.0
  O  O10  1  0.04  0.03  0.01  1.0
  O  O11  1  0.7  0.06  0.26  1.0
  O  O12  1  0.68  1.0  0.28  1.0
  O  O13  1  0.81  0.03  0.14  1.0
  O  O14  1  0.77  0.03  0.2  1.0
  O  O15  1  0.37  0.04  0.42  1.0
  O  O16  1  0.34  0.01  0.48  1.0
  O  O17  1  0.53  0.53  0.61  1.0
  F  F18  1  0.37  0.54  0.65  1.0
  F  F19  1  0.0  0.54  0.93  1.0
  F  F20  1  0.02  0.05  0.04  1.0
  F  F21  1  0.15  0.56  0.8  1.0
  F  F22  1  0.4  0.54  0.5  1.0
  F  F23  1  0.15  0.53  0.84  1.0

data_Fe4O5F3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   6.06
_cell_length_c   9.47
_cell_angle_alpha   89.8
_cell_angle_beta   85.83
_cell_angle_gamma   89.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O5F3
_chemical_formula_sum   'Fe8 O10 F6'
_cell_volume   271.63
_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  0.16  0.48  0.22  1.0
  Fe  Fe1  1  0.34  0.57  0.2  1.0
  Fe  Fe2  1  0.4  0.09  0.81  1.0
  Fe  Fe3  1  0.46  0.03  0.77  1.0
  Fe  Fe4  1  0.56  0.53  0.4  1.0
  Fe  Fe5  1  0.65  0.04  0.08  1.0
  Fe  Fe6  1  0.72  0.09  0.41  1.0
  Fe  Fe7  1  0.83  0.61  0.89  1.0
  O  O8  1  0.04  0.03  0.01  1.0
  O  O9  1  0.34  0.01  0.48  1.0
  O  O10  1  0.37  0.04  0.42  1.0
  O  O11  1  0.37  0.55  0.59  1.0
  O  O12  1  0.53  0.53  0.61  1.0
  O  O13  1  0.68  1.0  0.28  1.0
  O  O14  1  0.7  0.06  0.26  1.0
  O  O15  1  0.77  0.03  0.2  1.0
  O  O16  1  0.81  0.03  0.14  1.0
  O  O17  1  0.88  0.56  0.85  1.0
  F  F18  1  0.0  0.54  0.93  1.0
  F  F19  1  0.02  0.05  0.04  1.0
  F  F20  1  0.15  0.56  0.8  1.0
  F  F21  1  0.15  0.53  0.84  1.0
  F  F22  1  0.37  0.54  0.65  1.0
  F  F23  1  0.4  0.54  0.5  1.0

Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O F F F F F F
Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O F F F F F F 0 11 o o o 0 12 o - o 0 15 o o o 1 13 o o o 2 3 o o o 4 7 o o o 5 9 o o o 5 19 + o o 6 22 o o o 8 18 o o o 8 17 o o o 8 22 o o o 9 19 + o o 10 20 o o o 11 12 o - o 11 14 o o o 13 14 o o o 15 16 o o o 17 18 o o o 19 23 o o o 21 23 o o o 
(Fe)2Fe4O7FFeOF3Fe(OF)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one iron molecule, one Fe(OF)2 cluster, one Fe4O7F cluster, and one FeOF3 cluster. In the Fe(OF)2 cluster, Fe(7) is bonded in a single-bond geometry to one F(5) atom. The Fe(7)-F(5) bond length is 1.16 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one O(10), one F(1), and one F(5) atom. The O(1)-O(10) bond length is 0.80 Å. The O(1)-F(1) bond length is 0.60 Å. The O(1)-F(5) bond length is 0.87 Å. In the second O site, O(10) is bonded in a 3-coordinate geometry to one O(1), one F(1), and one F(5) atom. The O(10)-F(1) bond length is 0.88 Å. The O(10)-F(5) bond length is 1.24 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one O(1) and one O(10) atom. In the second F site, F(5) is bonded in a 2-coordinate geometry to one Fe(7), one O(1), and one O(10) atom. In the Fe4O7F cluster, there are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted T-shaped geometry to one O(4), one O(5), and one O(8) atom. The Fe(1)-O(4) bond length is 1.43 Å. The Fe(1)-O(5) bond length is 1.39 Å. The Fe(1)-O(8) bond length is 1.68 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one O(6) and one O(7) atom. The Fe(2)-O(6) bond length is 0.95 Å. The Fe(2)-O(7) bond length is 1.27 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(4) atom. The Fe(3)-Fe(4) bond length is 0.58 Å. In the fourth Fe site, Fe(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one O(3) atom. The Fe(4)-O(3) bond length is 2.51 Å. There are seven inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Fe(4) and one F(3) atom. The O(3)-F(3) bond length is 0.33 Å. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Fe(1), one O(5), and one O(7) atom. The O(4)-O(5) bond length is 0.42 Å. The O(4)-O(7) bond length is 0.70 Å. In the third O site, O(5) is bonded in a distorted single-bond geometry to one Fe(1), one O(4), and one O(7) atom. The O(5)-O(7) bond length is 0.86 Å. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one O(7), and one F(3) atom. The O(6)-O(7) bond length is 0.59 Å. The O(6)-F(3) bond length is 1.29 Å. In the fifth O site, O(7) is bonded in a 4-coordinate geometry to one Fe(2), one O(4), one O(5), and one O(6) atom. In the sixth O site, O(8) is bonded in a water-like geometry to one Fe(1) and one O(9) atom. The O(8)-O(9) bond length is 0.57 Å. In the seventh O site, O(9) is bonded in a single-bond geometry to one O(8) atom. F(3) is bonded in a distorted single-bond geometry to one O(3) and one O(6) atom. In the FeOF3 cluster, Fe(6) is bonded in a 2-coordinate geometry to one O(2) and one F(2) atom. The Fe(6)-O(2) bond length is 0.55 Å. The Fe(6)-F(2) bond length is 1.04 Å. O(2) is bonded in a single-bond geometry to one Fe(6) and one F(2) atom. The O(2)-F(2) bond length is 1.06 Å. There are three inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to one Fe(6), one O(2), and one F(6) atom. The F(2)-F(6) bond length is 1.06 Å. In the second F site, F(4) is bonded in a distorted single-bond geometry to one F(6) atom. The F(4)-F(6) bond length is 0.47 Å. In the third F site, F(6) is bonded in a distorted single-bond geometry to one F(2) and one F(4) atom.