data_[Mg1Fe6O6F6]
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 [5.0299]
_cell_length_b [5.9226]
_cell_length_c [7.9578]
_cell_angle_alpha [79.8297]
_cell_angle_beta [88.2443]
_cell_angle_gamma [86.1981]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgFe6(OF)6]
_chemical_formula_sum '[Mg1 Fe6 O6 F6]'
_cell_volume [232.7850]
_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  0.5101  0.3160  0.6903  1
  Fe  Fe1  1  0.0008  0.3296  0.6632  1
  Fe  Fe2  1  0.0298  0.9815  0.9624  1
  Fe  Fe3  1  0.3702  0.4817  0.0122  1
  Fe  Fe4  1  0.5490  0.8389  0.6680  1
  Fe  Fe5  1  0.5718  0.2092  0.3356  1
  Fe  Fe6  1  0.9690  0.6750  0.3350  1
  O  O7  1  0.2294  0.2709  0.8793  1
  O  O8  1  0.2710  0.4427  0.2436  1
  O  O9  1  0.2897  0.7734  0.8801  1
  O  O10  1  0.7189  0.9029  0.4251  1
  O  O11  1  0.7591  0.4092  0.4560  1
  O  O12  1  0.7849  0.0599  0.7778  1
  F  F13  1  0.1703  0.9413  0.2054  1
  F  F14  1  0.2230  0.6098  0.5537  1
  F  F15  1  0.3118  0.1397  0.5490  1
  F  F16  1  0.6937  0.2481  0.0982  1
  F  F17  1  0.7093  0.5250  0.7949  1
  F  F18  1  0.8102  0.7264  0.1036  1
]