data_[Fe6O4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9414]
_cell_length_b [5.8558]
_cell_length_c [5.6780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3(OF)2]
_chemical_formula_sum '[Fe6 O4 F4]'
_cell_volume [176.8118]
_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  4  0.3527  0.0591  0.7206  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  O  O2  4  0.3321  0.1309  0.0704  1.0
  F  F3  4  0.1433  0.6568  0.9137  1.0
]