data_[Mn12O8F16]
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 [9.5822]
_cell_length_b [6.4764]
_cell_length_c [7.8390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn3(OF2)2]
_chemical_formula_sum '[Mn12 O8 F16]'
_cell_volume [442.4464]
_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  0.1568  0.4879  0.1577  1.0
  Mn  Mn1  4  0.1701  0.5195  0.6709  1.0
  Mn  Mn2  2  0.0000  0.9842  0.5000  1.0
  Mn  Mn3  2  0.0000  0.9882  0.0000  1.0
  O  O4  4  0.1764  0.8099  0.6760  1.0
  O  O5  2  0.0000  0.2919  0.0000  1.0
  O  O6  2  0.0000  0.6845  0.0000  1.0
  F  F7  4  0.0642  0.5042  0.3780  1.0
  F  F8  4  0.1022  0.0002  0.2989  1.0
  F  F9  4  0.1728  0.2059  0.6734  1.0
  F  F10  4  0.2291  0.9980  0.0400  1.0
]