# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09526100
_cell_length_b   9.49412900
_cell_length_c   14.29420869
_cell_angle_alpha   89.58514716
_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   420.05014423
_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  0.98025500  0.99877100  1.0
  Fe  Fe1  1  0.00000000  0.99373700  0.33636000  1.0
  Fe  Fe2  1  0.00000000  0.98657100  0.66108600  1.0
  Fe  Fe3  1  0.50000000  0.74442300  0.14734600  1.0
  Fe  Fe4  1  0.50000000  0.76813200  0.49658100  1.0
  Fe  Fe5  1  0.50000000  0.74206600  0.85199400  1.0
  Fe  Fe6  1  0.00000000  0.48204100  0.32805700  1.0
  Fe  Fe7  1  0.00000000  0.49736000  0.00045900  1.0
  Fe  Fe8  1  0.00000000  0.48183100  0.66927200  1.0
  Fe  Fe9  1  0.50000000  0.27208200  0.16071600  1.0
  Fe  Fe10  1  0.50000000  0.27970300  0.50008000  1.0
  Fe  Fe11  1  0.50000000  0.27520400  0.83848000  1.0
  O  O12  1  0.50000000  0.90155000  0.60185700  1.0
  O  O13  1  0.50000000  0.90645600  0.93356600  1.0
  O  O14  1  0.00000000  0.85089000  0.10554500  1.0
  O  O15  1  0.00000000  0.85032500  0.43228600  1.0
  O  O16  1  0.00000000  0.64766000  0.89656500  1.0
  O  O17  1  0.50000000  0.59207900  0.06548800  1.0
  O  O18  1  0.50000000  0.40215500  0.26835700  1.0
  O  O19  1  0.50000000  0.40095200  0.93879500  1.0
  O  O20  1  0.50000000  0.40679900  0.60322400  1.0
  O  O21  1  0.00000000  0.34205500  0.10106400  1.0
  O  O22  1  0.00000000  0.34861000  0.43464300  1.0
  O  O23  1  0.00000000  0.34581700  0.76908100  1.0
  F  F24  1  0.50000000  0.90302100  0.26872500  1.0
  F  F25  1  0.00000000  0.84797700  0.76768000  1.0
  F  F26  1  0.00000000  0.65676300  0.23742500  1.0
  F  F27  1  0.00000000  0.65555300  0.56311000  1.0
  F  F28  1  0.50000000  0.59976100  0.39990700  1.0
  F  F29  1  0.50000000  0.60468600  0.72755000  1.0
  F  F30  1  0.00000000  0.14352400  0.23592500  1.0
  F  F31  1  0.00000000  0.15071400  0.89879200  1.0
  F  F32  1  0.00000000  0.15232900  0.56516400  1.0
  F  F33  1  0.50000000  0.09616200  0.06672700  1.0
  F  F34  1  0.50000000  0.09949600  0.39923800  1.0
  F  F35  1  0.50000000  0.09125800  0.73008700  1.0