# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09956900 _cell_length_b 14.20217700 _cell_length_c 14.21651511 _cell_angle_alpha 89.99273753 _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 625.81991204 _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 0.00672800 0.01630400 1.0 Fe Fe1 1 0.00000000 0.99116400 0.32804900 1.0 Fe Fe2 1 0.00000000 0.98421300 0.65840100 1.0 Fe Fe3 1 0.50000000 0.84751500 0.16357500 1.0 Fe Fe4 1 0.50000000 0.84142500 0.48642100 1.0 Fe Fe5 1 0.50000000 0.84543800 0.82858500 1.0 Fe Fe6 1 0.00000000 0.65196400 0.99973900 1.0 Fe Fe7 1 0.00000000 0.66621800 0.34207000 1.0 Fe Fe8 1 0.00000000 0.66108700 0.66791500 1.0 Fe Fe9 1 0.50000000 0.50034400 0.48417800 1.0 Fe Fe10 1 0.50000000 0.51849900 0.17232200 1.0 Fe Fe11 1 0.50000000 0.51373400 0.82927600 1.0 Fe Fe12 1 0.00000000 0.32317100 0.99536200 1.0 Fe Fe13 1 0.00000000 0.33369800 0.34471300 1.0 Fe Fe14 1 0.00000000 0.31996800 0.66358000 1.0 Fe Fe15 1 0.50000000 0.15073500 0.17650000 1.0 Fe Fe16 1 0.50000000 0.17814900 0.49617600 1.0 Fe Fe17 1 0.50000000 0.17691000 0.82943200 1.0 O O18 1 0.50000000 0.93493100 0.26678100 1.0 O O19 1 0.50000000 0.92934200 0.60064500 1.0 O O20 1 0.00000000 0.89744300 0.09577600 1.0 O O21 1 0.00000000 0.90101300 0.43380900 1.0 O O22 1 0.00000000 0.89982500 0.77131900 1.0 O O23 1 0.50000000 0.73383900 0.39783300 1.0 O O24 1 0.50000000 0.60509600 0.27425000 1.0 O O25 1 0.50000000 0.60197300 0.93351100 1.0 O O26 1 0.00000000 0.56474000 0.10380000 1.0 O O27 1 0.00000000 0.56531400 0.43994300 1.0 O O28 1 0.00000000 0.56416000 0.76492200 1.0 O O29 1 0.50000000 0.39549600 0.39733900 1.0 O O30 1 0.50000000 0.26819300 0.60100200 1.0 O O31 1 0.50000000 0.26474400 0.93858000 1.0 O O32 1 0.00000000 0.22740900 0.43109400 1.0 O O33 1 0.00000000 0.23185200 0.76977000 1.0 O O34 1 0.00000000 0.10289700 0.23961800 1.0 O O35 1 0.50000000 0.07215300 0.06323000 1.0 F F36 1 0.50000000 0.93795900 0.93510800 1.0 F F37 1 0.00000000 0.76826800 0.22369800 1.0 F F38 1 0.00000000 0.76226400 0.56977600 1.0 F F39 1 0.00000000 0.77229200 0.89978800 1.0 F F40 1 0.50000000 0.73145200 0.06190600 1.0 F F41 1 0.50000000 0.73301200 0.73568400 1.0 F F42 1 0.50000000 0.59737000 0.60044000 1.0 F F43 1 0.00000000 0.43255700 0.22992700 1.0 F F44 1 0.00000000 0.43537300 0.57055600 1.0 F F45 1 0.00000000 0.43369800 0.89921200 1.0 F F46 1 0.50000000 0.39526800 0.06432300 1.0 F F47 1 0.50000000 0.39762700 0.73564100 1.0 F F48 1 0.50000000 0.27172200 0.26290600 1.0 F F49 1 0.00000000 0.23460000 0.10723800 1.0 F F50 1 0.00000000 0.10117800 0.56761400 1.0 F F51 1 0.00000000 0.09644600 0.89429300 1.0 F F52 1 0.50000000 0.06337800 0.40544200 1.0 F F53 1 0.50000000 0.06415800 0.73063100 1.0