# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12961100
_cell_length_b   9.58588300
_cell_length_c   14.30957863
_cell_angle_alpha   89.94484868
_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   429.28837462
_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  0.99449800  0.00430500  1.0
  Fe  Fe1  1  0.00000000  0.98839100  0.32855400  1.0
  Fe  Fe2  1  0.00000000  0.99308000  0.66997000  1.0
  Fe  Fe3  1  0.50000000  0.77259500  0.16509300  1.0
  Fe  Fe4  1  0.50000000  0.75484000  0.48174800  1.0
  Fe  Fe5  1  0.50000000  0.77682500  0.83313500  1.0
  Fe  Fe6  1  0.00000000  0.50045500  0.34267400  1.0
  Fe  Fe7  1  0.00000000  0.48775100  0.99688500  1.0
  Fe  Fe8  1  0.00000000  0.48531400  0.66329400  1.0
  Fe  Fe9  1  0.50000000  0.21667800  0.17145600  1.0
  Fe  Fe10  1  0.50000000  0.26948600  0.49685400  1.0
  Fe  Fe11  1  0.50000000  0.27155100  0.83110800  1.0
  O  O12  1  0.50000000  0.90025700  0.27111600  1.0
  O  O13  1  0.50000000  0.90713700  0.93758900  1.0
  O  O14  1  0.00000000  0.84347400  0.10167200  1.0
  O  O15  1  0.00000000  0.84856900  0.77004400  1.0
  O  O16  1  0.00000000  0.85141500  0.43397100  1.0
  O  O17  1  0.50000000  0.59425600  0.39596000  1.0
  O  O18  1  0.50000000  0.40258000  0.94047600  1.0
  O  O19  1  0.50000000  0.40455700  0.60076700  1.0
  O  O20  1  0.00000000  0.34149900  0.43175900  1.0
  O  O21  1  0.00000000  0.35109000  0.76961000  1.0
  O  O22  1  0.00000000  0.14642600  0.23565300  1.0
  O  O23  1  0.50000000  0.09410800  0.06258600  1.0
  F  F24  1  0.50000000  0.89933800  0.59683900  1.0
  F  F25  1  0.00000000  0.64660200  0.22865200  1.0
  F  F26  1  0.00000000  0.65831900  0.56685900  1.0
  F  F27  1  0.00000000  0.65214000  0.90149700  1.0
  F  F28  1  0.50000000  0.59497600  0.06663100  1.0
  F  F29  1  0.50000000  0.60077000  0.73299300  1.0
  F  F30  1  0.50000000  0.40109900  0.26355600  1.0
  F  F31  1  0.00000000  0.34649000  0.10579800  1.0
  F  F32  1  0.00000000  0.15318600  0.89508800  1.0
  F  F33  1  0.00000000  0.14858400  0.56756500  1.0
  F  F34  1  0.50000000  0.09669800  0.40483600  1.0
  F  F35  1  0.50000000  0.10496700  0.73340900  1.0