data_Fe3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.86
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   116.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(OF)2
_chemical_formula_sum   'Fe6 O4 F4'
_cell_volume   176.81
_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  0.73  0.93  0.54  1.0
  Fe  Fe1  1  0.54  0.27  0.12  1.0
  Fe  Fe2  1  0.87  0.58  0.96  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Fe  Fe4  1  0.14  0.35  0.42  1.0
  Fe  Fe5  1  0.27  0.51  0.66  1.0
  O  O6  1  0.79  0.09  0.36  1.0
  O  O7  1  0.88  0.16  0.18  1.0
  O  O8  1  0.53  0.69  0.9  1.0
  O  O9  1  0.61  0.77  0.72  1.0
  F  F10  1  0.8  0.92  0.1  1.0
  F  F11  1  0.54  0.01  0.64  1.0
  F  F12  1  0.87  0.85  0.44  1.0
  F  F13  1  0.61  0.94  0.98  1.0

data_Fe3(OF)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.86
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   116.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(OF)2
_chemical_formula_sum   'Fe6 O4 F4'
_cell_volume   176.81
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.04  0.42  0.13  1.0
  Fe  Fe2  1  0.34  0.49  0.73  1.0
  Fe  Fe3  1  0.46  0.07  0.27  1.0
  Fe  Fe4  1  0.58  0.65  0.86  1.0
  Fe  Fe5  1  0.88  0.73  0.46  1.0
  O  O6  1  0.1  0.31  0.47  1.0
  O  O7  1  0.28  0.23  0.39  1.0
  O  O8  1  0.64  0.91  0.21  1.0
  O  O9  1  0.82  0.84  0.12  1.0
  F  F10  1  0.02  0.06  0.39  1.0
  F  F11  1  0.36  0.99  0.46  1.0
  F  F12  1  0.56  0.15  0.13  1.0
  F  F13  1  0.9  0.08  0.2  1.0

Fe Fe Fe Fe Fe Fe O O O O F F F F
Fe Fe Fe Fe Fe Fe O O O O F F F F 0 11 o + o 0 12 o o o 0 6 o + o 1 7 o o o 1 13 o - - 1 6 o o o 2 9 o o o 2 10 o o + 2 8 o o o 3 10 - - o 3 7 - o o 4 7 - o o 4 5 o o o 5 8 o o o 6 12 o - o 6 7 o o o 7 10 o - o 8 9 o o o 8 13 o o o 9 11 o + o 10 13 o o - 11 13 o - o 