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 [C2]
_cell_length_a [8.6722]
_cell_length_b [6.4318]
_cell_length_c [6.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn6O11F]
_chemical_formula_sum '[Mn12 O22 F2]'
_cell_volume [362.1700]
_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  0.1670  0.1626  0.1672  1.0
  Mn  Mn1  4  0.1745  0.1582  0.6751  1.0
  Mn  Mn2  2  0.0000  0.6693  0.0000  1.0
  Mn  Mn3  2  0.0000  0.6876  0.5000  1.0
  O  O4  4  0.0659  0.1687  0.8706  1.0
  O  O5  4  0.1008  0.6642  0.7941  1.0
  O  O6  4  0.1647  0.4706  0.1647  1.0
  O  O7  4  0.1653  0.8594  0.1655  1.0
  O  O8  4  0.2299  0.6673  0.5347  1.0
  O  O9  2  0.0000  0.9766  0.5000  1.0
  F  F10  2  0.0000  0.3643  0.5000  1.0
]