# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10488400 _cell_length_b 14.21941300 _cell_length_c 14.27360825 _cell_angle_alpha 89.75806509 _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 630.16887517 _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 0.98807800 0.99602000 1.0 Fe Fe1 1 0.00000000 0.98755500 0.33350300 1.0 Fe Fe2 1 0.00000000 0.99916300 0.66458700 1.0 Fe Fe3 1 0.50000000 0.84887300 0.16570700 1.0 Fe Fe4 1 0.50000000 0.85011800 0.50220200 1.0 Fe Fe5 1 0.50000000 0.85160500 0.82633100 1.0 Fe Fe6 1 0.00000000 0.65878400 0.99191300 1.0 Fe Fe7 1 0.00000000 0.65631400 0.33346900 1.0 Fe Fe8 1 0.00000000 0.65520500 0.66394300 1.0 Fe Fe9 1 0.50000000 0.51206500 0.49898200 1.0 Fe Fe10 1 0.50000000 0.49929200 0.18630600 1.0 Fe Fe11 1 0.50000000 0.51204600 0.82947400 1.0 Fe Fe12 1 0.00000000 0.32786900 0.00417100 1.0 Fe Fe13 1 0.00000000 0.32714300 0.32395900 1.0 Fe Fe14 1 0.00000000 0.32068000 0.66518800 1.0 Fe Fe15 1 0.50000000 0.17805800 0.16507300 1.0 Fe Fe16 1 0.50000000 0.16356600 0.51635600 1.0 Fe Fe17 1 0.50000000 0.16411600 0.81305500 1.0 O O18 1 0.50000000 0.93727600 0.26810900 1.0 O O19 1 0.50000000 0.93409700 0.60381500 1.0 O O20 1 0.50000000 0.93683100 0.93457100 1.0 O O21 1 0.00000000 0.89682400 0.10005000 1.0 O O22 1 0.00000000 0.89757100 0.43472900 1.0 O O23 1 0.00000000 0.89560500 0.76505100 1.0 O O24 1 0.50000000 0.60700400 0.26650100 1.0 O O25 1 0.50000000 0.60068000 0.60292000 1.0 O O26 1 0.50000000 0.59759400 0.93904700 1.0 O O27 1 0.00000000 0.56295000 0.43369200 1.0 O O28 1 0.00000000 0.56524300 0.77052900 1.0 O O29 1 0.00000000 0.43326500 0.23306400 1.0 O O30 1 0.50000000 0.26436600 0.27023500 1.0 O O31 1 0.50000000 0.27203900 0.60139100 1.0 O O32 1 0.00000000 0.23340800 0.09994900 1.0 O O33 1 0.00000000 0.23550700 0.77240200 1.0 O O34 1 0.00000000 0.10057500 0.56274100 1.0 O O35 1 0.50000000 0.06163400 0.73130700 1.0 F F36 1 0.00000000 0.76857300 0.23223700 1.0 F F37 1 0.00000000 0.76546700 0.56621200 1.0 F F38 1 0.00000000 0.76636700 0.90067100 1.0 F F39 1 0.50000000 0.72718100 0.06606000 1.0 F F40 1 0.50000000 0.72995100 0.73345600 1.0 F F41 1 0.50000000 0.73160500 0.39908800 1.0 F F42 1 0.00000000 0.56410000 0.10280500 1.0 F F43 1 0.00000000 0.43491400 0.56665500 1.0 F F44 1 0.00000000 0.42932700 0.90036000 1.0 F F45 1 0.50000000 0.40379200 0.06160700 1.0 F F46 1 0.50000000 0.39498400 0.40209300 1.0 F F47 1 0.50000000 0.40109800 0.73494300 1.0 F F48 1 0.50000000 0.26970700 0.93491600 1.0 F F49 1 0.00000000 0.23439200 0.43538500 1.0 F F50 1 0.00000000 0.10165800 0.22885600 1.0 F F51 1 0.00000000 0.10688100 0.90396400 1.0 F F52 1 0.50000000 0.06653500 0.06725300 1.0 F F53 1 0.50000000 0.07047500 0.39309500 1.0