data_[Mn8Fe4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0705]
_cell_length_b [8.3588]
_cell_length_c [7.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2FeF5]
_chemical_formula_sum '[Mn8 Fe4 F20]'
_cell_volume [502.5130]
_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  0.5000  0.0000  1
  Mn  Mn1  4  0.2500  0.2500  0.0000  1
  Fe  Fe2  4  0.0000  0.0827  0.2500  1
  F  F3  8  0.0947  0.2701  0.1376  1
  F  F4  8  0.2410  0.0127  0.4353  1
  F  F5  4  0.0000  0.3652  0.7500  1
]