data_[Mn6O6F6]
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 [Pmn2_1]
_cell_length_a [3.0823]
_cell_length_b [4.8027]
_cell_length_c [14.1944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn6 O6 F6]'
_cell_volume [210.1253]
_cell_formula_units_Z [6]
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  2  0.0000  0.1454  0.8315  1.0
  Mn  Mn1  2  0.0000  0.2834  0.4991  1.0
  Mn  Mn2  2  0.0000  0.2924  0.1670  1.0
  O  O3  2  0.0000  0.0200  0.2678  1.0
  O  O4  2  0.0000  0.5547  0.0659  1.0
  O  O5  2  0.0000  0.8912  0.9354  1.0
  F  F6  2  0.0000  0.4879  0.7344  1.0
  F  F7  2  0.0000  0.6314  0.3931  1.0
  F  F8  2  0.0000  0.9200  0.6058  1.0
]