# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.37287467 _cell_length_b 14.43294695 _cell_length_c 3.12946800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.31756855 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 649.17606332 _cell_formula_units_Z 18 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 0.01373500 0.00004800 0.00000000 1.0 Fe Fe1 1 0.99934800 0.33610900 0.00000000 1.0 Fe Fe2 1 0.01428800 0.66291800 0.00000000 1.0 Fe Fe3 1 0.14571900 0.17299200 0.50000000 1.0 Fe Fe4 1 0.14984300 0.49383500 0.50000000 1.0 Fe Fe5 1 0.15289200 0.83139000 0.50000000 1.0 Fe Fe6 1 0.33677900 0.00546400 0.00000000 1.0 Fe Fe7 1 0.34583000 0.33152700 0.00000000 1.0 Fe Fe8 1 0.34440300 0.66131100 0.00000000 1.0 Fe Fe9 1 0.48733300 0.49669200 0.50000000 1.0 Fe Fe10 1 0.48393000 0.16571600 0.50000000 1.0 Fe Fe11 1 0.49661500 0.81580000 0.50000000 1.0 Fe Fe12 1 0.67707300 0.99506000 0.00000000 1.0 Fe Fe13 1 0.68280000 0.33224700 0.00000000 1.0 Fe Fe14 1 0.66635100 0.67758000 0.00000000 1.0 Fe Fe15 1 0.84008600 0.18731700 0.50000000 1.0 Fe Fe16 1 0.83572900 0.48382000 0.50000000 1.0 Fe Fe17 1 0.82208600 0.82985600 0.50000000 1.0 O O18 1 0.06200000 0.27419700 0.50000000 1.0 O O19 1 0.06439800 0.60148000 0.50000000 1.0 O O20 1 0.06696200 0.93754800 0.50000000 1.0 O O21 1 0.09812800 0.10737400 0.00000000 1.0 O O22 1 0.10141700 0.43392200 0.00000000 1.0 O O23 1 0.10251000 0.76939300 0.00000000 1.0 O O24 1 0.39768300 0.26765500 0.50000000 1.0 O O25 1 0.39881400 0.60168100 0.50000000 1.0 O O26 1 0.43658800 0.10030100 0.00000000 1.0 O O27 1 0.43455800 0.43555300 0.00000000 1.0 O O28 1 0.43253800 0.76897700 0.00000000 1.0 O O29 1 0.60270700 0.73030200 0.50000000 1.0 O O30 1 0.73080700 0.26731900 0.50000000 1.0 O O31 1 0.73180400 0.93687400 0.50000000 1.0 O O32 1 0.76948800 0.43503800 0.00000000 1.0 O O33 1 0.77128000 0.76714200 0.00000000 1.0 O O34 1 0.90067200 0.23350000 0.00000000 1.0 O O35 1 0.93674900 0.39877700 0.50000000 1.0 F F36 1 0.23004000 0.23542500 0.00000000 1.0 F F37 1 0.23166100 0.56447800 0.00000000 1.0 F F38 1 0.23568500 0.89976700 0.00000000 1.0 F F39 1 0.26501500 0.06710500 0.50000000 1.0 F F40 1 0.26758500 0.73116400 0.50000000 1.0 F F41 1 0.26863700 0.39750000 0.50000000 1.0 F F42 1 0.39916400 0.93249700 0.50000000 1.0 F F43 1 0.56395800 0.23075300 0.00000000 1.0 F F44 1 0.56809700 0.56238700 0.00000000 1.0 F F45 1 0.56288200 0.90129300 0.00000000 1.0 F F46 1 0.60551000 0.06632500 0.50000000 1.0 F F47 1 0.60082900 0.39828300 0.50000000 1.0 F F48 1 0.73180100 0.60136000 0.50000000 1.0 F F49 1 0.76960600 0.10227500 0.00000000 1.0 F F50 1 0.89779400 0.56779400 0.00000000 1.0 F F51 1 0.89887400 0.89881900 0.00000000 1.0 F F52 1 0.93274200 0.06238500 0.50000000 1.0 F F53 1 0.93618000 0.73367600 0.50000000 1.0