# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09626400 _cell_length_b 14.18934500 _cell_length_c 14.24142161 _cell_angle_alpha 89.98327967 _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 625.68199360 _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 0.98622200 0.99839100 1.0 Fe Fe1 1 0.00000000 0.99891600 0.33302100 1.0 Fe Fe2 1 0.00000000 0.98754500 0.66263800 1.0 Fe Fe3 1 0.50000000 0.83189400 0.15058100 1.0 Fe Fe4 1 0.50000000 0.82793600 0.51653800 1.0 Fe Fe5 1 0.50000000 0.84719000 0.82940200 1.0 Fe Fe6 1 0.00000000 0.66126700 0.00382200 1.0 Fe Fe7 1 0.00000000 0.65466800 0.33116700 1.0 Fe Fe8 1 0.00000000 0.66147200 0.65767100 1.0 Fe Fe9 1 0.50000000 0.51441300 0.49860800 1.0 Fe Fe10 1 0.50000000 0.51282100 0.16413900 1.0 Fe Fe11 1 0.50000000 0.49899400 0.85077200 1.0 Fe Fe12 1 0.00000000 0.32714800 0.99158000 1.0 Fe Fe13 1 0.00000000 0.32056900 0.33134600 1.0 Fe Fe14 1 0.00000000 0.32240600 0.66603200 1.0 Fe Fe15 1 0.50000000 0.18472300 0.15901700 1.0 Fe Fe16 1 0.50000000 0.18205500 0.50030800 1.0 Fe Fe17 1 0.50000000 0.17889500 0.83184700 1.0 O O18 1 0.50000000 0.93820800 0.59728300 1.0 O O19 1 0.50000000 0.93524400 0.93579100 1.0 O O20 1 0.00000000 0.90116600 0.10641500 1.0 O O21 1 0.00000000 0.89810700 0.76509800 1.0 O O22 1 0.00000000 0.76643800 0.56752400 1.0 O O23 1 0.50000000 0.72965700 0.06156600 1.0 O O24 1 0.50000000 0.60309700 0.26911500 1.0 O O25 1 0.50000000 0.59833200 0.60659400 1.0 O O26 1 0.50000000 0.60614400 0.93433500 1.0 O O27 1 0.00000000 0.56106100 0.10079900 1.0 O O28 1 0.00000000 0.56682800 0.43671400 1.0 O O29 1 0.00000000 0.43433400 0.89996800 1.0 O O30 1 0.50000000 0.26682500 0.26929400 1.0 O O31 1 0.50000000 0.27038500 0.60353100 1.0 O O32 1 0.50000000 0.26638900 0.93554200 1.0 O O33 1 0.00000000 0.23498800 0.09878400 1.0 O O34 1 0.00000000 0.23067300 0.43611300 1.0 O O35 1 0.00000000 0.23062800 0.76815700 1.0 F F36 1 0.50000000 0.92891400 0.26900600 1.0 F F37 1 0.00000000 0.89642300 0.43417300 1.0 F F38 1 0.00000000 0.77039400 0.23485600 1.0 F F39 1 0.00000000 0.76986000 0.89215100 1.0 F F40 1 0.50000000 0.72960200 0.73567100 1.0 F F41 1 0.50000000 0.73744700 0.39725300 1.0 F F42 1 0.00000000 0.56433600 0.76955400 1.0 F F43 1 0.00000000 0.43337400 0.23547700 1.0 F F44 1 0.00000000 0.43431900 0.56495400 1.0 F F45 1 0.50000000 0.39711200 0.06947400 1.0 F F46 1 0.50000000 0.39845900 0.39974000 1.0 F F47 1 0.50000000 0.40347800 0.73014300 1.0 F F48 1 0.00000000 0.09925500 0.22998200 1.0 F F49 1 0.00000000 0.10227900 0.56683000 1.0 F F50 1 0.00000000 0.09934000 0.89848000 1.0 F F51 1 0.50000000 0.06700600 0.06611500 1.0 F F52 1 0.50000000 0.06504900 0.40391500 1.0 F F53 1 0.50000000 0.06571900 0.73272400 1.0