data_[Mn12O4F20]
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 [Amm2]
_cell_length_a [9.7656]
_cell_length_b [7.0756]
_cell_length_c [6.7788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mn3OF5]
_chemical_formula_sum '[Mn12 O4 F20]'
_cell_volume [468.3988]
_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  0.1772  0.0000  0.9877  1.0
  Mn  Mn1  4  0.3371  0.0000  0.5183  1.0
  Mn  Mn2  2  0.0000  0.0000  0.4897  1.0
  Mn  Mn3  2  0.5000  0.0000  0.9828  1.0
  O  O4  4  0.3442  0.0000  0.8105  1.0
  F  F5  8  0.1694  0.1950  0.4998  1.0
  F  F6  4  0.3471  0.0000  0.2031  1.0
  F  F7  4  0.5000  0.1959  0.5048  1.0
  F  F8  2  0.0000  0.0000  0.1794  1.0
  F  F9  2  0.0000  0.0000  0.8001  1.0
]