data_[Mn12O22F2]
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 [Cm]
_cell_length_a [8.7443]
_cell_length_b [6.3156]
_cell_length_c [7.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn6O11F]
_chemical_formula_sum '[Mn12 O22 F2]'
_cell_volume [361.6887]
_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  2  0.0007  0.0000  0.0098  1.0
  Mn  Mn1  2  0.0062  0.0000  0.4886  1.0
  Mn  Mn2  2  0.1555  0.5000  0.6676  1.0
  Mn  Mn3  2  0.1678  0.5000  0.1656  1.0
  Mn  Mn4  2  0.3311  0.0000  0.8382  1.0
  Mn  Mn5  2  0.3377  0.0000  0.3310  1.0
  O  O6  4  0.0007  0.3050  0.9990  1.0
  O  O7  4  0.1656  0.1950  0.6655  1.0
  O  O8  4  0.3344  0.3060  0.3358  1.0
  O  O9  2  0.0653  0.5000  0.3714  1.0
  O  O10  2  0.1059  0.0000  0.2977  1.0
  O  O11  2  0.2316  0.0000  0.0389  1.0
  O  O12  2  0.2672  0.5000  0.9617  1.0
  O  O13  2  0.4323  0.0000  0.6291  1.0
  F  F14  2  0.3973  0.5000  0.6997  1.0
]