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/m]
_cell_length_a [9.0631]
_cell_length_b [6.2837]
_cell_length_c [7.6052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3(O2F)2]
_chemical_formula_sum '[Mn12 O16 F8]'
_cell_volume [393.8168]
_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  0.1628  0.5000  0.1719  1.0
  Mn  Mn1  4  0.1842  0.5000  0.6529  1.0
  Mn  Mn2  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn3  2  0.0000  0.0000  0.5000  1.0
  O  O4  8  0.1734  0.1940  0.6563  1.0
  O  O5  4  0.0000  0.3019  0.0000  1.0
  O  O6  4  0.0897  0.0000  0.2887  1.0
  F  F7  4  0.0370  0.5000  0.3563  1.0
  F  F8  4  0.2183  0.0000  0.0318  1.0
]