# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09756300
_cell_length_b   9.48215700
_cell_length_c   14.25378631
_cell_angle_alpha   89.96734807
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOF
_chemical_formula_sum   'Fe12 O12 F12'
_cell_volume   418.65613829
_cell_formula_units_Z   12
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
  Fe  Fe0  1  0.00000000  0.98928500  0.99423400  1.0
  Fe  Fe1  1  0.00000000  0.99715500  0.33387200  1.0
  Fe  Fe2  1  0.00000000  0.98319700  0.66355500  1.0
  Fe  Fe3  1  0.50000000  0.74988900  0.14623800  1.0
  Fe  Fe4  1  0.50000000  0.74283400  0.51629100  1.0
  Fe  Fe5  1  0.50000000  0.77145300  0.83117900  1.0
  Fe  Fe6  1  0.00000000  0.48332100  0.32977400  1.0
  Fe  Fe7  1  0.00000000  0.49292100  0.00156600  1.0
  Fe  Fe8  1  0.00000000  0.49453100  0.65944700  1.0
  Fe  Fe9  1  0.50000000  0.27186000  0.16154500  1.0
  Fe  Fe10  1  0.50000000  0.27534200  0.50060600  1.0
  Fe  Fe11  1  0.50000000  0.24606800  0.85089800  1.0
  O  O12  1  0.50000000  0.90917500  0.59634400  1.0
  O  O13  1  0.50000000  0.89913800  0.93714300  1.0
  O  O14  1  0.00000000  0.85324700  0.10453500  1.0
  O  O15  1  0.00000000  0.84855500  0.76552800  1.0
  O  O16  1  0.00000000  0.64934500  0.56794000  1.0
  O  O17  1  0.50000000  0.59427200  0.06014500  1.0
  O  O18  1  0.50000000  0.40289900  0.26855200  1.0
  O  O19  1  0.50000000  0.40843800  0.93386900  1.0
  O  O20  1  0.50000000  0.39926100  0.60793400  1.0
  O  O21  1  0.00000000  0.34375900  0.09947100  1.0
  O  O22  1  0.00000000  0.34982000  0.43554100  1.0
  O  O23  1  0.00000000  0.15078000  0.90165500  1.0
  F  F24  1  0.50000000  0.89697900  0.27090100  1.0
  F  F25  1  0.00000000  0.84125400  0.43442500  1.0
  F  F26  1  0.00000000  0.65637800  0.23352800  1.0
  F  F27  1  0.00000000  0.65296300  0.89245400  1.0
  F  F28  1  0.50000000  0.60433800  0.39684000  1.0
  F  F29  1  0.50000000  0.59441300  0.73603800  1.0
  F  F30  1  0.00000000  0.34678100  0.77034000  1.0
  F  F31  1  0.00000000  0.14979500  0.23264700  1.0
  F  F32  1  0.00000000  0.15454900  0.56411600  1.0
  F  F33  1  0.50000000  0.09658100  0.07031800  1.0
  F  F34  1  0.50000000  0.09499800  0.40193000  1.0
  F  F35  1  0.50000000  0.10442400  0.72859700  1.0