data_[Fe12O4F20]
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 [Cm]
_cell_length_a [9.3224]
_cell_length_b [6.8597]
_cell_length_c [7.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe12 O4 F20]'
_cell_volume [448.8615]
_cell_formula_units_Z [4]
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  2  0.1560  0.5000  0.6824  1.0
  Fe  Fe1  2  0.1743  0.5000  0.1453  1.0
  Fe  Fe2  2  0.3351  0.0000  0.8240  1.0
  Fe  Fe3  2  0.3412  0.0000  0.3498  1.0
  Fe  Fe4  2  0.4954  0.5000  0.0024  1.0
  Fe  Fe5  2  0.4993  0.5000  0.5046  1.0
  O  O6  2  0.2698  0.5000  0.9714  1.0
  O  O7  2  0.4210  0.0000  0.6108  1.0
  F  F8  4  0.0095  0.3039  0.0132  1.0
  F  F9  4  0.1627  0.1992  0.6654  1.0
  F  F10  4  0.3254  0.3020  0.3237  1.0
  F  F11  2  0.0587  0.5000  0.3455  1.0
  F  F12  2  0.1128  0.0000  0.3087  1.0
  F  F13  2  0.2449  0.0000  0.0518  1.0
  F  F14  2  0.3962  0.5000  0.6988  1.0
]