data_[Fe9O3F21]
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 [R3m]
_cell_length_a [6.1631]
_cell_length_b [6.1631]
_cell_length_c [14.0724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Fe3OF7]
_chemical_formula_sum '[Fe9 O3 F21]'
_cell_volume [462.9050]
_cell_formula_units_Z [3]
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  9  0.1731  0.3461  0.2127  1
  O  O1  3  0.0000  0.0000  0.6138  1
  F  F2  9  0.0277  0.5139  0.1367  1
  F  F3  9  0.1823  0.3646  0.9448  1
  F  F4  3  0.0000  0.0000  0.1362  1
]