data_[Mn12O2F22]
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 [C2]
_cell_length_a [9.6753]
_cell_length_b [6.8666]
_cell_length_c [7.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn6OF11]
_chemical_formula_sum '[Mn12 O2 F22]'
_cell_volume [482.0881]
_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
[
  Mn  Mn0  4  0.1574  0.4896  0.1577  1.0
  Mn  Mn1  4  0.1673  0.4949  0.6681  1.0
  Mn  Mn2  2  0.0000  0.0259  0.0000  1.0
  Mn  Mn3  2  0.0000  0.9985  0.5000  1.0
  O  O4  2  0.0000  0.3006  0.0000  1.0
  F  F5  4  0.0652  0.4978  0.3706  1.0
  F  F6  4  0.0989  0.0023  0.2929  1.0
  F  F7  4  0.1672  0.8019  0.6657  1.0
  F  F8  4  0.1749  0.1877  0.6725  1.0
  F  F9  4  0.2272  0.0044  0.0333  1.0
  F  F10  2  0.0000  0.7178  0.0000  1.0
]