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 [C2/m]
_cell_length_a [8.9061]
_cell_length_b [6.3126]
_cell_length_c [7.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3O5F]
_chemical_formula_sum '[Mn12 O20 F4]'
_cell_volume [374.5871]
_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  0.1518  0.5000  0.6726  1.0
  Mn  Mn1  4  0.1704  0.5000  0.1601  1.0
  Mn  Mn2  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn3  2  0.0000  0.0000  0.5000  1.0
  O  O4  8  0.1653  0.1949  0.6694  1.0
  O  O5  4  0.0000  0.3058  0.0000  1.0
  O  O6  4  0.0691  0.5000  0.3755  1.0
  O  O7  4  0.2354  0.0000  0.0390  1.0
  F  F8  4  0.1198  0.0000  0.3052  1.0
]