# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08724800
_cell_length_b   9.48814800
_cell_length_c   14.25965327
_cell_angle_alpha   89.88793694
_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   417.69675695
_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  0.00905200  0.99335700  1.0
  Fe  Fe1  1  0.00000000  0.49510000  0.99480800  1.0
  Fe  Fe2  1  0.50000000  0.25481800  0.85092700  1.0
  Fe  Fe3  1  0.50000000  0.74724100  0.85189400  1.0
  Fe  Fe4  1  0.00000000  0.00585300  0.66195600  1.0
  Fe  Fe5  1  0.00000000  0.49722700  0.65860100  1.0
  Fe  Fe6  1  0.50000000  0.71946200  0.50003300  1.0
  Fe  Fe7  1  0.50000000  0.25048400  0.51409400  1.0
  Fe  Fe8  1  0.00000000  0.99338300  0.32700500  1.0
  Fe  Fe9  1  0.00000000  0.51483600  0.33064200  1.0
  Fe  Fe10  1  0.50000000  0.25371400  0.14580000  1.0
  Fe  Fe11  1  0.50000000  0.75057800  0.17920600  1.0
  O  O12  1  0.50000000  0.41074500  0.93457200  1.0
  O  O13  1  0.50000000  0.90563700  0.93593600  1.0
  O  O14  1  0.00000000  0.15219300  0.89225700  1.0
  O  O15  1  0.00000000  0.65407000  0.89956300  1.0
  O  O16  1  0.50000000  0.40003000  0.60024600  1.0
  O  O17  1  0.00000000  0.14538800  0.56691400  1.0
  O  O18  1  0.00000000  0.66012300  0.56636600  1.0
  O  O19  1  0.50000000  0.59012700  0.39624400  1.0
  O  O20  1  0.50000000  0.90720700  0.27136900  1.0
  O  O21  1  0.00000000  0.65106800  0.22966400  1.0
  O  O22  1  0.00000000  0.35552100  0.10181500  1.0
  O  O23  1  0.50000000  0.09430200  0.06282000  1.0
  F  F24  1  0.00000000  0.34326000  0.76712800  1.0
  F  F25  1  0.00000000  0.85421100  0.76214600  1.0
  F  F26  1  0.50000000  0.09412300  0.72938800  1.0
  F  F27  1  0.50000000  0.59788000  0.73310200  1.0
  F  F28  1  0.50000000  0.90226000  0.60343400  1.0
  F  F29  1  0.00000000  0.33834700  0.43390700  1.0
  F  F30  1  0.00000000  0.85439100  0.43611600  1.0
  F  F31  1  0.50000000  0.09740400  0.39651500  1.0
  F  F32  1  0.50000000  0.39431700  0.27056600  1.0
  F  F33  1  0.00000000  0.15310500  0.23229600  1.0
  F  F34  1  0.00000000  0.84476800  0.10394400  1.0
  F  F35  1  0.50000000  0.60777700  0.06537300  1.0