# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.10840700
_cell_length_b   9.50399500
_cell_length_c   14.29663581
_cell_angle_alpha   89.68155524
_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   422.34876049
_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  0.99151200  0.99476600  1.0
  Fe  Fe1  1  0.00000000  0.98151500  0.66843600  1.0
  Fe  Fe2  1  0.00000000  0.99760000  0.33132900  1.0
  Fe  Fe3  1  0.50000000  0.76848300  0.83559900  1.0
  Fe  Fe4  1  0.50000000  0.75239400  0.51442100  1.0
  Fe  Fe5  1  0.50000000  0.74320500  0.14569300  1.0
  Fe  Fe6  1  0.00000000  0.50205200  0.65748900  1.0
  Fe  Fe7  1  0.00000000  0.48786900  0.00380500  1.0
  Fe  Fe8  1  0.00000000  0.48374600  0.33506300  1.0
  Fe  Fe9  1  0.50000000  0.25170300  0.85009200  1.0
  Fe  Fe10  1  0.50000000  0.27328200  0.50502300  1.0
  Fe  Fe11  1  0.50000000  0.27267700  0.16783000  1.0
  O  O12  1  0.50000000  0.90280800  0.73022000  1.0
  O  O13  1  0.50000000  0.90677400  0.06280100  1.0
  O  O14  1  0.00000000  0.84324100  0.89805200  1.0
  O  O15  1  0.00000000  0.85246500  0.56096400  1.0
  O  O16  1  0.00000000  0.65142400  0.09400200  1.0
  O  O17  1  0.50000000  0.59720700  0.60347300  1.0
  O  O18  1  0.50000000  0.40144400  0.06339900  1.0
  O  O19  1  0.50000000  0.40551200  0.39974200  1.0
  O  O20  1  0.00000000  0.34751400  0.89884000  1.0
  O  O21  1  0.00000000  0.34327400  0.57044200  1.0
  O  O22  1  0.00000000  0.35128800  0.23236900  1.0
  O  O23  1  0.50000000  0.09552100  0.93973600  1.0
  F  F24  1  0.50000000  0.89443800  0.39576500  1.0
  F  F25  1  0.00000000  0.84171200  0.22736900  1.0
  F  F26  1  0.00000000  0.64645000  0.76951900  1.0
  F  F27  1  0.00000000  0.65509800  0.43284500  1.0
  F  F28  1  0.50000000  0.59463700  0.92852000  1.0
  F  F29  1  0.50000000  0.60380000  0.26808200  1.0
  F  F30  1  0.50000000  0.40123300  0.73553600  1.0
  F  F31  1  0.00000000  0.15447100  0.76785200  1.0
  F  F32  1  0.00000000  0.15396200  0.10688800  1.0
  F  F33  1  0.00000000  0.15238500  0.43739800  1.0
  F  F34  1  0.50000000  0.09971700  0.60151400  1.0
  F  F35  1  0.50000000  0.09758900  0.26512900  1.0