# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78896300
_cell_length_b   4.78896300
_cell_length_c   6.02034800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.99897108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeOF
_chemical_formula_sum   'Fe4 O4 F4'
_cell_volume   138.07166410
_cell_formula_units_Z   4
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  0.45855700  0.54144300  0.25000000  1.0
  Fe  Fe1  1  0.54144300  0.45855700  0.75000000  1.0
  Fe  Fe2  1  0.04145600  0.04145600  0.00000000  1.0
  Fe  Fe3  1  0.95854400  0.95854400  0.50000000  1.0
  O  O4  1  0.17985000  0.82015000  0.25000000  1.0
  O  O5  1  0.67984800  0.67984800  0.50000000  1.0
  O  O6  1  0.82015000  0.17985000  0.75000000  1.0
  O  O7  1  0.32015200  0.32015200  0.00000000  1.0
  F  F8  1  0.79575700  0.20424300  0.25000000  1.0
  F  F9  1  0.29576400  0.29576400  0.50000000  1.0
  F  F10  1  0.20424300  0.79575700  0.75000000  1.0
  F  F11  1  0.70423600  0.70423600  0.00000000  1.0