data_[Mn12O16F8]
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 [6.5133]
_cell_length_b [6.5016]
_cell_length_c [9.2871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn3(O2F)2]
_chemical_formula_sum '[Mn12 O16 F8]'
_cell_volume [393.2647]
_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  4  0.0046  0.4808  0.3394  1.0
  Mn  Mn1  4  0.0254  0.0149  0.8406  1.0
  Mn  Mn2  2  0.0000  0.0101  0.5000  1.0
  Mn  Mn3  2  0.0000  0.5129  0.0000  1.0
  O  O4  4  0.0088  0.1917  0.6726  1.0
  O  O5  4  0.1814  0.5022  0.1706  1.0
  O  O6  4  0.1923  0.4907  0.4996  1.0
  O  O7  2  0.0000  0.2085  0.0000  1.0
  O  O8  2  0.0000  0.8208  0.0000  1.0
  F  F9  4  0.0078  0.7935  0.6698  1.0
  F  F10  4  0.2120  0.5000  0.8190  1.0
]