data_Fe4O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   4.8
_cell_angle_alpha   93.61
_cell_angle_beta   93.61
_cell_angle_gamma   65.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O3F5
_chemical_formula_sum   'Fe4 O3 F5'
_cell_volume   141.7
_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  0.17  0.52  0.35  1.0
  Fe  Fe1  1  0.17  0.48  0.35  1.0
  Fe  Fe2  1  0.8  0.0  0.02  1.0
  Fe  Fe3  1  0.04  0.0  0.04  1.0
  O  O4  1  0.34  0.0  0.49  1.0
  O  O5  1  0.16  0.0  0.45  1.0
  O  O6  1  0.1  0.0  0.37  1.0
  F  F7  1  0.75  0.49  0.96  1.0
  F  F8  1  0.75  0.51  0.96  1.0
  F  F9  1  0.9  0.0  0.33  1.0
  F  F10  1  0.47  0.53  0.82  1.0
  F  F11  1  0.47  0.47  0.82  1.0

data_Fe4O3F5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   65.62
_cell_angle_beta   86.39
_cell_angle_gamma   86.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O3F5
_chemical_formula_sum   'Fe4 O3 F5'
_cell_volume   141.7
_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  0.02  0.2  0.0  1.0
  Fe  Fe1  1  0.04  0.96  0.0  1.0
  Fe  Fe2  1  0.35  0.83  0.52  1.0
  Fe  Fe3  1  0.35  0.83  0.48  1.0
  O  O4  1  0.37  0.9  0.0  1.0
  O  O5  1  0.45  0.84  0.0  1.0
  O  O6  1  0.49  0.66  0.0  1.0
  F  F7  1  0.33  0.1  0.0  1.0
  F  F8  1  0.82  0.53  0.53  1.0
  F  F9  1  0.82  0.53  0.47  1.0
  F  F10  1  0.96  0.25  0.49  1.0
  F  F11  1  0.96  0.25  0.51  1.0

Fe Fe Fe Fe O O O F F F F F