# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09798200 _cell_length_b 14.12264700 _cell_length_c 14.13434364 _cell_angle_alpha 89.97237838 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 618.40157849 _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 0.00000000 0.99265700 0.98429900 1.0 Fe Fe1 1 0.00000000 0.32715900 0.99429500 1.0 Fe Fe2 1 0.00000000 0.67761600 0.99859700 1.0 Fe Fe3 1 0.50000000 0.16492600 0.84891300 1.0 Fe Fe4 1 0.50000000 0.48603300 0.84800400 1.0 Fe Fe5 1 0.50000000 0.82656700 0.83442000 1.0 Fe Fe6 1 0.00000000 0.00136100 0.65553700 1.0 Fe Fe7 1 0.00000000 0.33442500 0.65643700 1.0 Fe Fe8 1 0.00000000 0.67465400 0.66669200 1.0 Fe Fe9 1 0.50000000 0.50551500 0.51609400 1.0 Fe Fe10 1 0.50000000 0.14979000 0.49490300 1.0 Fe Fe11 1 0.50000000 0.83206300 0.51571600 1.0 Fe Fe12 1 0.00000000 0.00212400 0.33103200 1.0 Fe Fe13 1 0.00000000 0.32857600 0.32224400 1.0 Fe Fe14 1 0.00000000 0.66911800 0.31800400 1.0 Fe Fe15 1 0.50000000 0.18359400 0.15596200 1.0 Fe Fe16 1 0.50000000 0.49615200 0.18032400 1.0 Fe Fe17 1 0.50000000 0.84049900 0.18255000 1.0 O O18 1 0.50000000 0.27292000 0.93190400 1.0 O O19 1 0.50000000 0.92944500 0.93131700 1.0 O O20 1 0.00000000 0.10123900 0.89700100 1.0 O O21 1 0.00000000 0.43044700 0.90386300 1.0 O O22 1 0.00000000 0.76492100 0.90281900 1.0 O O23 1 0.50000000 0.73089800 0.73729700 1.0 O O24 1 0.50000000 0.59895100 0.60943400 1.0 O O25 1 0.50000000 0.93923000 0.59978800 1.0 O O26 1 0.00000000 0.09822900 0.56284600 1.0 O O27 1 0.00000000 0.43047700 0.56752200 1.0 O O28 1 0.00000000 0.76912100 0.56444300 1.0 O O29 1 0.50000000 0.06196800 0.39045400 1.0 O O30 1 0.50000000 0.26549300 0.26962600 1.0 O O31 1 0.50000000 0.60470100 0.26484300 1.0 O O32 1 0.50000000 0.94326900 0.27127300 1.0 O O33 1 0.00000000 0.43467600 0.23162400 1.0 O O34 1 0.00000000 0.77475200 0.23462600 1.0 O O35 1 0.00000000 0.23717400 0.09312900 1.0 F F36 1 0.50000000 0.59985300 0.94108800 1.0 F F37 1 0.00000000 0.23615800 0.75966700 1.0 F F38 1 0.00000000 0.55582100 0.77933900 1.0 F F39 1 0.00000000 0.90135400 0.76526200 1.0 F F40 1 0.50000000 0.07229300 0.73100800 1.0 F F41 1 0.50000000 0.39340700 0.73233200 1.0 F F42 1 0.50000000 0.26520600 0.60109500 1.0 F F43 1 0.00000000 0.23330400 0.43731200 1.0 F F44 1 0.00000000 0.56497500 0.43690300 1.0 F F45 1 0.00000000 0.89472100 0.43398900 1.0 F F46 1 0.50000000 0.39833900 0.40145200 1.0 F F47 1 0.50000000 0.73013500 0.39932800 1.0 F F48 1 0.00000000 0.10572300 0.22070000 1.0 F F49 1 0.00000000 0.56929000 0.09620800 1.0 F F50 1 0.00000000 0.90218100 0.09960300 1.0 F F51 1 0.50000000 0.06291800 0.06425800 1.0 F F52 1 0.50000000 0.40195200 0.06298500 1.0 F F53 1 0.50000000 0.73163200 0.06963800 1.0