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/m]
_cell_length_a [6.5149]
_cell_length_b [7.1495]
_cell_length_c [9.4413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3(OF2)2]
_chemical_formula_sum '[Mn12 O8 F16]'
_cell_volume [439.7587]
_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  0.0011  0.5000  0.1582  1.0
  Mn  Mn1  4  0.0317  0.0000  0.3317  1.0
  Mn  Mn2  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn3  2  0.0000  0.5000  0.5000  1.0
  O  O4  4  0.1705  0.5000  0.6713  1.0
  O  O5  4  0.1980  0.5000  0.0006  1.0
  F  F6  8  0.0090  0.1924  0.1650  1.0
  F  F7  4  0.0000  0.1983  0.5000  1.0
  F  F8  4  0.2135  0.5000  0.3253  1.0
]