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 [Cmmm]
_cell_length_a [7.0765]
_cell_length_b [20.3535]
_cell_length_c [3.2459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mn3OF5]
_chemical_formula_sum '[Mn12 O4 F20]'
_cell_volume [467.5071]
_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  0.0000  0.1725  0.5000  1.0
  Mn  Mn1  4  0.0000  0.3479  0.0000  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  0.0000  0.4061  0.5000  1.0
  F  F5  8  0.1957  0.1686  0.0000  1.0
  F  F6  4  0.0000  0.0666  0.5000  1.0
  F  F7  4  0.0000  0.2779  0.5000  1.0
  F  F8  4  0.1920  0.5000  0.0000  1.0
]