# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11483700 _cell_length_b 14.34313400 _cell_length_c 14.38940913 _cell_angle_alpha 89.89507547 _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 642.86771119 _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 0.99592800 0.98774500 1.0 Fe Fe1 1 0.00000000 0.99522500 0.33585400 1.0 Fe Fe2 1 0.00000000 0.98595500 0.66427400 1.0 Fe Fe3 1 0.50000000 0.81528600 0.16390800 1.0 Fe Fe4 1 0.50000000 0.84732200 0.49649900 1.0 Fe Fe5 1 0.50000000 0.84640600 0.83217300 1.0 Fe Fe6 1 0.00000000 0.66098000 0.00387500 1.0 Fe Fe7 1 0.00000000 0.66381200 0.32026000 1.0 Fe Fe8 1 0.00000000 0.65397400 0.66440700 1.0 Fe Fe9 1 0.50000000 0.49842500 0.51367000 1.0 Fe Fe10 1 0.50000000 0.51399400 0.16389200 1.0 Fe Fe11 1 0.50000000 0.51669500 0.83553000 1.0 Fe Fe12 1 0.00000000 0.32055900 0.99719900 1.0 Fe Fe13 1 0.00000000 0.32049600 0.32975900 1.0 Fe Fe14 1 0.00000000 0.33223300 0.65674800 1.0 Fe Fe15 1 0.50000000 0.18035300 0.16379200 1.0 Fe Fe16 1 0.50000000 0.18336300 0.50044200 1.0 Fe Fe17 1 0.50000000 0.16427900 0.84776800 1.0 O O18 1 0.50000000 0.93531000 0.60167200 1.0 O O19 1 0.50000000 0.93175500 0.93937100 1.0 O O20 1 0.00000000 0.89627600 0.43273900 1.0 O O21 1 0.00000000 0.89951100 0.77021900 1.0 O O22 1 0.00000000 0.76960100 0.23116900 1.0 O O23 1 0.50000000 0.72773200 0.06047600 1.0 O O24 1 0.50000000 0.60037500 0.27100400 1.0 O O25 1 0.50000000 0.60461900 0.60075600 1.0 O O26 1 0.50000000 0.60498800 0.93708300 1.0 O O27 1 0.00000000 0.56241100 0.10214300 1.0 O O28 1 0.00000000 0.56649800 0.77172100 1.0 O O29 1 0.00000000 0.43577800 0.56590900 1.0 O O30 1 0.50000000 0.26747200 0.26873400 1.0 O O31 1 0.50000000 0.26833400 0.60775000 1.0 O O32 1 0.50000000 0.27144500 0.93313700 1.0 O O33 1 0.00000000 0.23054400 0.10104700 1.0 O O34 1 0.00000000 0.23376900 0.43670800 1.0 O O35 1 0.00000000 0.10113900 0.89940500 1.0 F F36 1 0.50000000 0.93662000 0.26093600 1.0 F F37 1 0.00000000 0.89808600 0.10283900 1.0 F F38 1 0.00000000 0.76942700 0.56619400 1.0 F F39 1 0.00000000 0.76817900 0.89444700 1.0 F F40 1 0.50000000 0.73248300 0.73143300 1.0 F F41 1 0.50000000 0.72876500 0.40201800 1.0 F F42 1 0.00000000 0.56486300 0.43572200 1.0 F F43 1 0.00000000 0.43333300 0.23142900 1.0 F F44 1 0.00000000 0.43777000 0.90213900 1.0 F F45 1 0.50000000 0.39730900 0.06551900 1.0 F F46 1 0.50000000 0.40168300 0.39549800 1.0 F F47 1 0.50000000 0.39789500 0.73746700 1.0 F F48 1 0.00000000 0.23173000 0.76997300 1.0 F F49 1 0.00000000 0.09943000 0.23316800 1.0 F F50 1 0.00000000 0.10169800 0.56412200 1.0 F F51 1 0.50000000 0.06222600 0.06973900 1.0 F F52 1 0.50000000 0.06729000 0.39930400 1.0 F F53 1 0.50000000 0.06836800 0.72921200 1.0