data_[Mn12S8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [7.7556]
_cell_length_b [7.7556]
_cell_length_c [7.7556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Mn3(SF)2]
_chemical_formula_sum '[Mn12 S8 F8]'
_cell_volume [466.4856]
_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  12  0.0000  0.2500  0.4159  1
  S  S1  8  0.2203  0.7203  0.7797  1
  F  F2  8  0.0168  0.0168  0.0168  1
]