data_[Mn12Cl4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2954]
_cell_length_b [6.9447]
_cell_length_c [8.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3ClF5]
_chemical_formula_sum '[Mn12 Cl4 F20]'
_cell_volume [547.2319]
_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  0.1393  0.5000  0.7012  1.0
  Mn  Mn1  4  0.1712  0.5000  0.1709  1.0
  Mn  Mn2  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn3  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl4  4  0.1262  0.0000  0.3137  1.0
  F  F5  8  0.1549  0.1946  0.6803  1.0
  F  F6  4  0.0000  0.3100  0.0000  1.0
  F  F7  4  0.0742  0.5000  0.3618  1.0
  F  F8  4  0.2333  0.0000  0.0236  1.0
]