# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12805100
_cell_length_b   9.64299700
_cell_length_c   14.33449109
_cell_angle_alpha   89.56607134
_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   432.37012749
_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  0.00561600  0.00503900  1.0
  Fe  Fe1  1  0.00000000  0.49241100  0.00974100  1.0
  Fe  Fe2  1  0.50000000  0.24407300  0.15447600  1.0
  Fe  Fe3  1  0.50000000  0.75848900  0.18746100  1.0
  Fe  Fe4  1  0.00000000  0.99221200  0.34141400  1.0
  Fe  Fe5  1  0.00000000  0.51667400  0.33296000  1.0
  Fe  Fe6  1  0.50000000  0.74747700  0.48649500  1.0
  Fe  Fe7  1  0.50000000  0.22276300  0.49849100  1.0
  Fe  Fe8  1  0.00000000  0.00616100  0.66961100  1.0
  Fe  Fe9  1  0.00000000  0.49805700  0.67762600  1.0
  Fe  Fe10  1  0.50000000  0.24496000  0.81561200  1.0
  Fe  Fe11  1  0.50000000  0.75380400  0.81523400  1.0
  O  O12  1  0.50000000  0.40895400  0.06611400  1.0
  O  O13  1  0.00000000  0.15336300  0.10266000  1.0
  O  O14  1  0.00000000  0.85512600  0.23435600  1.0
  O  O15  1  0.50000000  0.59180700  0.26763400  1.0
  O  O16  1  0.50000000  0.90375400  0.39955600  1.0
  O  O17  1  0.00000000  0.14922200  0.43630200  1.0
  O  O18  1  0.00000000  0.65030500  0.43695800  1.0
  O  O19  1  0.50000000  0.09312100  0.60347700  1.0
  O  O20  1  0.50000000  0.40580500  0.72974300  1.0
  O  O21  1  0.50000000  0.90708000  0.72886600  1.0
  O  O22  1  0.00000000  0.15281900  0.76912000  1.0
  O  O23  1  0.00000000  0.65716500  0.76708600  1.0
  F  F24  1  0.50000000  0.89179300  0.06536900  1.0
  F  F25  1  0.00000000  0.65986500  0.10035700  1.0
  F  F26  1  0.00000000  0.34250200  0.23496100  1.0
  F  F27  1  0.50000000  0.10400400  0.26911600  1.0
  F  F28  1  0.50000000  0.39831700  0.39929000  1.0
  F  F29  1  0.00000000  0.34865800  0.56314500  1.0
  F  F30  1  0.00000000  0.84290100  0.56499600  1.0
  F  F31  1  0.50000000  0.59851700  0.60155700  1.0
  F  F32  1  0.00000000  0.34988200  0.89900700  1.0
  F  F33  1  0.00000000  0.85021300  0.89886500  1.0
  F  F34  1  0.50000000  0.10197200  0.93071300  1.0
  F  F35  1  0.50000000  0.60015800  0.93658800  1.0