# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07153500
_cell_length_b   9.52001900
_cell_length_c   14.19304973
_cell_angle_alpha   89.65005195
_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   415.01224181
_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  0.99579600  0.98589800  1.0
  Fe  Fe1  1  0.00000000  0.50722400  0.99535300  1.0
  Fe  Fe2  1  0.50000000  0.22330800  0.82841700  1.0
  Fe  Fe3  1  0.50000000  0.74378900  0.84859100  1.0
  Fe  Fe4  1  0.00000000  0.00679800  0.65974000  1.0
  Fe  Fe5  1  0.00000000  0.50071500  0.65534200  1.0
  Fe  Fe6  1  0.50000000  0.75527600  0.51572300  1.0
  Fe  Fe7  1  0.50000000  0.25166600  0.51278900  1.0
  Fe  Fe8  1  0.00000000  0.00541700  0.31969200  1.0
  Fe  Fe9  1  0.00000000  0.49506500  0.31929100  1.0
  Fe  Fe10  1  0.50000000  0.25238200  0.17622300  1.0
  Fe  Fe11  1  0.50000000  0.75190100  0.18223200  1.0
  O  O12  1  0.50000000  0.89675300  0.93435200  1.0
  O  O13  1  0.00000000  0.15459200  0.89840700  1.0
  O  O14  1  0.00000000  0.65018000  0.90069400  1.0
  O  O15  1  0.50000000  0.09127000  0.72831700  1.0
  O  O16  1  0.50000000  0.40620500  0.60306900  1.0
  O  O17  1  0.50000000  0.90529000  0.60496800  1.0
  O  O18  1  0.00000000  0.15401500  0.55969900  1.0
  O  O19  1  0.00000000  0.65622700  0.56536900  1.0
  O  O20  1  0.50000000  0.39885400  0.26471700  1.0
  O  O21  1  0.50000000  0.90683100  0.26920400  1.0
  O  O22  1  0.00000000  0.16055300  0.22977700  1.0
  O  O23  1  0.00000000  0.65324100  0.23111500  1.0
  F  F24  1  0.50000000  0.40145700  0.93293400  1.0
  F  F25  1  0.00000000  0.34987200  0.76885600  1.0
  F  F26  1  0.00000000  0.83326100  0.77732900  1.0
  F  F27  1  0.50000000  0.59758800  0.73664800  1.0
  F  F28  1  0.00000000  0.35231400  0.43223100  1.0
  F  F29  1  0.00000000  0.85135600  0.43514200  1.0
  F  F30  1  0.50000000  0.10033000  0.39759400  1.0
  F  F31  1  0.50000000  0.59438600  0.39608900  1.0
  F  F32  1  0.00000000  0.34890300  0.10068500  1.0
  F  F33  1  0.00000000  0.84906100  0.10072500  1.0
  F  F34  1  0.50000000  0.09673100  0.06531800  1.0
  F  F35  1  0.50000000  0.60139300  0.06747400  1.0