data_[Mn12O20F4]
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 [Cm]
_cell_length_a [8.8657]
_cell_length_b [6.2958]
_cell_length_c [7.2271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3O5F]
_chemical_formula_sum '[Mn12 O20 F4]'
_cell_volume [371.9502]
_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  2  0.0033  0.0000  0.4938  1.0
  Mn  Mn1  2  0.0061  0.0000  0.0095  1.0
  Mn  Mn2  2  0.1546  0.5000  0.6828  1.0
  Mn  Mn3  2  0.1749  0.5000  0.1570  1.0
  Mn  Mn4  2  0.3271  0.0000  0.3303  1.0
  Mn  Mn5  2  0.3308  0.0000  0.8358  1.0
  O  O6  4  0.0047  0.3066  0.9954  1.0
  O  O7  4  0.1650  0.1957  0.6667  1.0
  O  O8  4  0.3325  0.3059  0.3342  1.0
  O  O9  2  0.1037  0.0000  0.2933  1.0
  O  O10  2  0.2335  0.0000  0.0390  1.0
  O  O11  2  0.2776  0.5000  0.9735  1.0
  O  O12  2  0.4261  0.0000  0.6244  1.0
  F  F13  2  0.0642  0.5000  0.3619  1.0
  F  F14  2  0.3939  0.5000  0.7061  1.0
]