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 [P2_1/c]
_cell_length_a [5.7096]
_cell_length_b [4.7691]
_cell_length_c [11.0417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2OF3]
_chemical_formula_sum '[Mn8 O4 F12]'
_cell_volume [298.3049]
_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  0.2602  0.0323  0.7667  1
  Mn  Mn1  2  0.0000  0.0000  0.0000  1
  Mn  Mn2  2  0.5000  0.0000  0.5000  1
  O  O3  4  0.2640  0.2033  0.9381  1
  F  F4  4  0.0259  0.1929  0.1686  1
  F  F5  4  0.2367  0.6994  0.0867  1
  F  F6  4  0.4645  0.6844  0.8261  1
]