data_[Mn8O4F12]
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 [9.7146]
_cell_length_b [6.3871]
_cell_length_c [4.8517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2OF3]
_chemical_formula_sum '[Mn8 O4 F12]'
_cell_volume [300.4398]
_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  0.2500  0.2500  0.5000  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.0000  0.5000  0.0000  1.0
  O  O3  4  0.1569  0.5000  0.3082  1.0
  F  F4  8  0.0986  0.2520  0.8021  1.0
  F  F5  4  0.1508  0.0000  0.3069  1.0
]