data_[Mn16O8F16]
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 [P1]
_cell_length_a [8.8352]
_cell_length_b [8.9095]
_cell_length_c [8.9225]
_cell_angle_alpha [109.5519]
_cell_angle_beta [109.4135]
_cell_angle_gamma [109.1950]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2OF2]
_chemical_formula_sum '[Mn16 O8 F16]'
_cell_volume [542.3525]
_cell_formula_units_Z [8]
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  0.0390  0.2482  0.7683  1
  Mn  Mn1  1  0.2227  0.9743  0.7517  1
  Mn  Mn2  1  0.2284  0.7588  0.0211  1
  Mn  Mn3  1  0.2498  0.2819  0.5258  1
  Mn  Mn4  1  0.2794  0.5312  0.2353  1
  Mn  Mn5  1  0.4814  0.7759  0.7308  1
  Mn  Mn6  1  0.4839  0.0227  0.5175  1
  Mn  Mn7  1  0.4890  0.5160  0.0032  1
  Mn  Mn8  1  0.5352  0.2616  0.3113  1
  Mn  Mn9  1  0.7224  0.4774  0.7365  1
  Mn  Mn10  1  0.7271  0.1896  0.9546  1
  Mn  Mn11  1  0.7779  0.7299  0.4974  1
  Mn  Mn12  1  0.7941  0.0417  0.2499  1
  Mn  Mn13  1  0.9554  0.7348  0.1921  1
  Mn  Mn14  1  0.9669  0.9620  0.9613  1
  Mn  Mn15  1  0.9884  0.4819  0.5087  1
  O  O16  1  0.0010  0.2555  0.5215  1
  O  O17  1  0.2548  0.5279  0.9910  1
  O  O18  1  0.4545  0.0008  0.7315  1
  O  O19  1  0.4623  0.2448  0.5083  1
  O  O20  1  0.7317  0.9577  0.9764  1
  O  O21  1  0.7760  0.5132  0.5360  1
  O  O22  1  0.9607  0.7166  0.9562  1
  O  O23  1  0.9812  0.9793  0.7333  1
  F  F24  1  0.0127  0.7252  0.4427  1
  F  F25  1  0.0288  0.2751  0.0599  1
  F  F26  1  0.0549  0.0224  0.2669  1
  F  F27  1  0.2283  0.7202  0.7673  1
  F  F28  1  0.2325  0.7682  0.2858  1
  F  F29  1  0.2395  0.5089  0.4562  1
  F  F30  1  0.2888  0.0439  0.0455  1
  F  F31  1  0.3022  0.2436  0.7721  1
  F  F32  1  0.4860  0.4507  0.2223  1
  F  F33  1  0.5047  0.5610  0.7809  1
  F  F34  1  0.5348  0.9849  0.2690  1
  F  F35  1  0.5476  0.7714  0.4984  1
  F  F36  1  0.7152  0.4534  0.0094  1
  F  F37  1  0.7330  0.7731  0.2446  1
  F  F38  1  0.7477  0.2726  0.2207  1
  F  F39  1  0.7803  0.2415  0.7386  1
]