data_[Mg1Fe12O12F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0688]
_cell_length_b [9.6859]
_cell_length_c [14.6744]
_cell_angle_alpha [90.4817]
_cell_angle_beta [90.0581]
_cell_angle_gamma [90.0738]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgFe12(OF)12]
_chemical_formula_sum '[Mg1 Fe12 O12 F12]'
_cell_volume [436.1688]
_cell_formula_units_Z [1]
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
[
  Mg  Mg0  1  0.4837  0.5143  0.1731  1
  Fe  Fe1  1  0.0027  0.0036  0.9799  1
  Fe  Fe2  1  0.4885  0.2628  0.5140  1
  Fe  Fe3  1  0.4934  0.7473  0.5158  1
  Fe  Fe4  1  0.4959  0.7909  0.1416  1
  Fe  Fe5  1  0.4972  0.2469  0.8373  1
  Fe  Fe6  1  0.4984  0.7699  0.8316  1
  Fe  Fe7  1  0.5048  0.2441  0.1657  1
  Fe  Fe8  1  0.9858  0.4655  0.3506  1
  Fe  Fe9  1  0.9924  0.5034  0.6567  1
  Fe  Fe10  1  0.9937  0.4735  0.9854  1
  Fe  Fe11  1  0.9958  0.9744  0.6666  1
  Fe  Fe12  1  0.9992  0.9988  0.3435  1
  O  O13  1  0.4860  0.3796  0.4056  1
  O  O14  1  0.4925  0.5975  0.6052  1
  O  O15  1  0.4937  0.4097  0.0562  1
  O  O16  1  0.4959  0.8979  0.7278  1
  O  O17  1  0.5022  0.1007  0.9226  1
  O  O18  1  0.5025  0.9165  0.0515  1
  O  O19  1  0.9881  0.3881  0.2255  1
  O  O20  1  0.9890  0.3415  0.5738  1
  O  O21  1  0.9927  0.6556  0.1256  1
  O  O22  1  0.9938  0.8494  0.5608  1
  O  O23  1  0.9970  0.3504  0.8843  1
  O  O24  1  0.9989  0.8428  0.8930  1
  F  F25  1  0.0079  0.1470  0.0949  1
  F  F26  1  0.4880  0.5984  0.2960  1
  F  F27  1  0.4929  0.0927  0.6032  1
  F  F28  1  0.4938  0.4040  0.7295  1
  F  F29  1  0.4962  0.5991  0.9319  1
  F  F30  1  0.4975  0.8776  0.3991  1
  F  F31  1  0.5007  0.1104  0.2769  1
  F  F32  1  0.9887  0.1403  0.4497  1
  F  F33  1  0.9908  0.6389  0.4440  1
  F  F34  1  0.9956  0.6444  0.7697  1
  F  F35  1  0.9971  0.1551  0.7568  1
  F  F36  1  0.9994  0.8742  0.2257  1
]