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 [Pm]
_cell_length_a [4.8201]
_cell_length_b [3.0623]
_cell_length_c [14.3261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn6 O6 F6]'
_cell_volume [210.0942]
_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  1  0.0082  0.0000  0.3335  1.0
  Mn  Mn1  1  0.0549  0.0000  0.9983  1.0
  Mn  Mn2  1  0.4515  0.5000  0.8318  1.0
  Mn  Mn3  1  0.4906  0.5000  0.4990  1.0
  Mn  Mn4  1  0.5285  0.5000  0.1684  1.0
  Mn  Mn5  1  0.9691  0.0000  0.6667  1.0
  O  O6  1  0.2016  0.5000  0.9359  1.0
  O  O7  1  0.2660  0.0000  0.7681  1.0
  O  O8  1  0.3012  0.0000  0.4342  1.0
  O  O9  1  0.3389  0.0000  0.1024  1.0
  O  O10  1  0.6761  0.0000  0.5664  1.0
  O  O11  1  0.7166  0.0000  0.2331  1.0
  F  F12  1  0.1641  0.5000  0.6063  1.0
  F  F13  1  0.1993  0.5000  0.2701  1.0
  F  F14  1  0.6935  0.0000  0.8983  1.0
  F  F15  1  0.7736  0.5000  0.7347  1.0
  F  F16  1  0.8162  0.5000  0.3965  1.0
  F  F17  1  0.8502  0.5000  0.0565  1.0
]