# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09183500
_cell_length_b   9.59339100
_cell_length_c   14.26940938
_cell_angle_alpha   89.37154272
_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   423.22208898
_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  0.99844200  0.98617900  1.0
  Fe  Fe1  1  0.00000000  0.50099700  0.99314600  1.0
  Fe  Fe2  1  0.50000000  0.25324700  0.84973100  1.0
  Fe  Fe3  1  0.50000000  0.78060700  0.82749100  1.0
  Fe  Fe4  1  0.00000000  0.99438900  0.65931000  1.0
  Fe  Fe5  1  0.00000000  0.49986400  0.65709800  1.0
  Fe  Fe6  1  0.50000000  0.75007000  0.51754200  1.0
  Fe  Fe7  1  0.50000000  0.25133100  0.52152800  1.0
  Fe  Fe8  1  0.00000000  0.00393400  0.32899300  1.0
  Fe  Fe9  1  0.00000000  0.49803800  0.32077400  1.0
  Fe  Fe10  1  0.50000000  0.24601300  0.18116200  1.0
  Fe  Fe11  1  0.50000000  0.71622900  0.15878600  1.0
  O  O12  1  0.50000000  0.40637400  0.93459200  1.0
  O  O13  1  0.50000000  0.90173300  0.93733600  1.0
  O  O14  1  0.00000000  0.15569000  0.90032200  1.0
  O  O15  1  0.00000000  0.85576700  0.76404500  1.0
  O  O16  1  0.50000000  0.40708800  0.60489300  1.0
  O  O17  1  0.50000000  0.90810100  0.59749100  1.0
  O  O18  1  0.00000000  0.15219200  0.56578500  1.0
  O  O19  1  0.00000000  0.65378100  0.56494500  1.0
  O  O20  1  0.50000000  0.39873300  0.26903400  1.0
  O  O21  1  0.00000000  0.14465700  0.23618700  1.0
  O  O22  1  0.00000000  0.65293100  0.23149900  1.0
  O  O23  1  0.50000000  0.59170500  0.05830100  1.0
  F  F24  1  0.00000000  0.65871100  0.89034400  1.0
  F  F25  1  0.00000000  0.35245100  0.76911000  1.0
  F  F26  1  0.50000000  0.10430100  0.73124800  1.0
  F  F27  1  0.50000000  0.59770700  0.73266500  1.0
  F  F28  1  0.00000000  0.34521800  0.43581200  1.0
  F  F29  1  0.00000000  0.85083800  0.42899000  1.0
  F  F30  1  0.50000000  0.09118400  0.39878900  1.0
  F  F31  1  0.50000000  0.59508700  0.39722600  1.0
  F  F32  1  0.50000000  0.90245200  0.27131900  1.0
  F  F33  1  0.00000000  0.33589000  0.10528000  1.0
  F  F34  1  0.00000000  0.84841900  0.10423200  1.0
  F  F35  1  0.50000000  0.09582600  0.06881500  1.0