data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   114.15
_cell_angle_beta   103.65
_cell_angle_gamma   110.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O3F5
_chemical_formula_sum   'Fe4 O3 F5'
_cell_volume   142.16
_cell_formula_units_Z   1
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  0.61  0.53  0.93  1.0
  Fe  Fe1  1  0.49  0.0  0.18  1.0
  Fe  Fe2  1  0.1  0.0  0.16  1.0
  Fe  Fe3  1  0.0  0.0  0.43  1.0
  O  O4  1  0.1  0.0  0.09  1.0
  O  O5  1  0.0  0.0  0.89  1.0
  O  O6  1  0.0  0.0  0.51  1.0
  F  F7  1  0.61  0.12  0.22  1.0
  F  F8  1  0.39  0.12  0.22  1.0
  F  F9  1  0.0  0.53  0.35  1.0
  F  F10  1  0.71  0.41  0.98  1.0
  F  F11  1  0.5  0.41  0.98  1.0

data_Fe4O3F5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   103.65
_cell_angle_beta   110.79
_cell_angle_gamma   114.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O3F5
_chemical_formula_sum   'Fe4 O3 F5'
_cell_volume   142.16
_cell_formula_units_Z   1
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  0.16  0.1  1.0
  Fe  Fe1  1  0.0  0.18  0.49  1.0
  Fe  Fe2  1  0.0  0.43  0.0  1.0
  Fe  Fe3  1  0.53  0.93  0.61  1.0
  O  O4  1  0.0  0.09  0.1  1.0
  O  O5  1  0.0  0.51  0.0  1.0
  O  O6  1  0.0  0.89  0.0  1.0
  F  F7  1  0.12  0.22  0.39  1.0
  F  F8  1  0.12  0.22  0.61  1.0
  F  F9  1  0.41  0.98  0.5  1.0
  F  F10  1  0.41  0.98  0.71  1.0
  F  F11  1  0.53  0.35  0.0  1.0

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