data_[Mn12O8F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [6.3843]
_cell_length_b [7.1155]
_cell_length_c [14.1025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn3O2F5]
_chemical_formula_sum '[Mn12 O8 F20]'
_cell_volume [640.6380]
_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
[
  Mn  Mn0  8  0.2500  0.2500  0.2500  1.0
  Mn  Mn1  4  0.0000  0.0000  0.1083  1.0
  O  O2  8  0.2252  0.0000  0.1992  1.0
  F  F3  8  0.0000  0.2117  0.3298  1.0
  F  F4  8  0.0000  0.2963  0.1491  1.0
  F  F5  4  0.1925  0.0000  0.0000  1.0
]