# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.14238266 _cell_length_b 14.17154058 _cell_length_c 3.11061200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.90743240 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 623.42602070 _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 0.01204600 0.99790600 0.00000000 1.0 Fe Fe1 1 0.00798100 0.32830900 0.00000000 1.0 Fe Fe2 1 0.00521700 0.66988300 0.00000000 1.0 Fe Fe3 1 0.15348500 0.16531000 0.50000000 1.0 Fe Fe4 1 0.14869300 0.49813300 0.50000000 1.0 Fe Fe5 1 0.15327300 0.82991200 0.50000000 1.0 Fe Fe6 1 0.34559800 0.99728500 0.00000000 1.0 Fe Fe7 1 0.34360500 0.33346300 0.00000000 1.0 Fe Fe8 1 0.34365900 0.66275800 0.00000000 1.0 Fe Fe9 1 0.48791700 0.49759000 0.50000000 1.0 Fe Fe10 1 0.48548400 0.16589300 0.50000000 1.0 Fe Fe11 1 0.48589500 0.82874400 0.50000000 1.0 Fe Fe12 1 0.66985900 0.00118500 0.00000000 1.0 Fe Fe13 1 0.68021600 0.33000500 0.00000000 1.0 Fe Fe14 1 0.68026400 0.66509900 0.00000000 1.0 Fe Fe15 1 0.84158300 0.18395000 0.50000000 1.0 Fe Fe16 1 0.82121800 0.49726700 0.50000000 1.0 Fe Fe17 1 0.83565000 0.81743400 0.50000000 1.0 O O18 1 0.06807300 0.27174500 0.50000000 1.0 O O19 1 0.06214600 0.60292800 0.50000000 1.0 O O20 1 0.06412600 0.93553000 0.50000000 1.0 O O21 1 0.09988400 0.10320300 0.00000000 1.0 O O22 1 0.09742200 0.43577800 0.00000000 1.0 O O23 1 0.10436000 0.76728500 0.00000000 1.0 O O24 1 0.39613900 0.27022600 0.50000000 1.0 O O25 1 0.39709600 0.60114900 0.50000000 1.0 O O26 1 0.39942400 0.93530300 0.50000000 1.0 O O27 1 0.43496300 0.10154100 0.00000000 1.0 O O28 1 0.43473200 0.43587400 0.00000000 1.0 O O29 1 0.43399200 0.76734600 0.00000000 1.0 O O30 1 0.72979500 0.26429800 0.50000000 1.0 O O31 1 0.73184500 0.60284900 0.50000000 1.0 O O32 1 0.76783900 0.43419600 0.00000000 1.0 O O33 1 0.76878700 0.77031600 0.00000000 1.0 O O34 1 0.90325400 0.23557600 0.00000000 1.0 O O35 1 0.93876100 0.72852400 0.50000000 1.0 F F36 1 0.23211200 0.23309800 0.00000000 1.0 F F37 1 0.22907900 0.56611500 0.00000000 1.0 F F38 1 0.23285200 0.89973400 0.00000000 1.0 F F39 1 0.26730900 0.06636500 0.50000000 1.0 F F40 1 0.26762800 0.73253700 0.50000000 1.0 F F41 1 0.26464000 0.40109400 0.50000000 1.0 F F42 1 0.56437500 0.23337800 0.00000000 1.0 F F43 1 0.56587900 0.56692400 0.00000000 1.0 F F44 1 0.56751000 0.89792100 0.00000000 1.0 F F45 1 0.60064500 0.07077100 0.50000000 1.0 F F46 1 0.60086800 0.39887900 0.50000000 1.0 F F47 1 0.60098000 0.73414900 0.50000000 1.0 F F48 1 0.73846500 0.93300200 0.50000000 1.0 F F49 1 0.77246300 0.10225300 0.00000000 1.0 F F50 1 0.89816600 0.56303600 0.00000000 1.0 F F51 1 0.89816000 0.90050900 0.00000000 1.0 F F52 1 0.93054000 0.06393900 0.50000000 1.0 F F53 1 0.93405100 0.40250300 0.50000000 1.0