# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09524200 _cell_length_b 14.28154800 _cell_length_c 14.39864219 _cell_angle_alpha 89.65821234 _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 636.47845298 _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 0.98599500 0.00065200 1.0 Fe Fe1 1 0.00000000 0.99420700 0.33770900 1.0 Fe Fe2 1 0.00000000 0.98694500 0.66515300 1.0 Fe Fe3 1 0.50000000 0.82651000 0.14527800 1.0 Fe Fe4 1 0.50000000 0.84586900 0.49897700 1.0 Fe Fe5 1 0.50000000 0.84719900 0.83279000 1.0 Fe Fe6 1 0.00000000 0.65904800 0.00449800 1.0 Fe Fe7 1 0.00000000 0.65407000 0.33115600 1.0 Fe Fe8 1 0.00000000 0.65167300 0.66802300 1.0 Fe Fe9 1 0.50000000 0.51456600 0.49951400 1.0 Fe Fe10 1 0.50000000 0.51335300 0.16586500 1.0 Fe Fe11 1 0.50000000 0.51816300 0.83848700 1.0 Fe Fe12 1 0.00000000 0.32152000 0.99771300 1.0 Fe Fe13 1 0.00000000 0.32017300 0.33108100 1.0 Fe Fe14 1 0.00000000 0.32311100 0.66850800 1.0 Fe Fe15 1 0.50000000 0.18089400 0.16420400 1.0 Fe Fe16 1 0.50000000 0.18549600 0.50288500 1.0 Fe Fe17 1 0.50000000 0.18010200 0.83344300 1.0 O O18 1 0.50000000 0.93545700 0.59924000 1.0 O O19 1 0.50000000 0.93552900 0.93639700 1.0 O O20 1 0.00000000 0.89974100 0.10570200 1.0 O O21 1 0.00000000 0.89999000 0.43177500 1.0 O O22 1 0.00000000 0.89938000 0.76764500 1.0 O O23 1 0.50000000 0.72793700 0.06142300 1.0 O O24 1 0.50000000 0.60281700 0.26961000 1.0 O O25 1 0.50000000 0.60256500 0.60236600 1.0 O O26 1 0.50000000 0.60309700 0.93675700 1.0 O O27 1 0.00000000 0.55949400 0.10301300 1.0 O O28 1 0.00000000 0.56476400 0.43559300 1.0 O O29 1 0.00000000 0.56461500 0.77000900 1.0 O O30 1 0.50000000 0.26592200 0.26945600 1.0 O O31 1 0.50000000 0.27137900 0.60474100 1.0 O O32 1 0.50000000 0.26797800 0.93587300 1.0 O O33 1 0.00000000 0.23091500 0.10209200 1.0 O O34 1 0.00000000 0.23056000 0.43549100 1.0 O O35 1 0.00000000 0.23101900 0.76915500 1.0 F F36 1 0.50000000 0.93750500 0.26989700 1.0 F F37 1 0.00000000 0.77025000 0.23515700 1.0 F F38 1 0.00000000 0.77033600 0.56289500 1.0 F F39 1 0.00000000 0.77015700 0.89331000 1.0 F F40 1 0.50000000 0.73199000 0.72917600 1.0 F F41 1 0.50000000 0.73339400 0.39998500 1.0 F F42 1 0.00000000 0.43246700 0.23495200 1.0 F F43 1 0.00000000 0.43511400 0.56566400 1.0 F F44 1 0.00000000 0.43399900 0.90047500 1.0 F F45 1 0.50000000 0.39532200 0.06506800 1.0 F F46 1 0.50000000 0.39642900 0.39814000 1.0 F F47 1 0.50000000 0.39791000 0.73149600 1.0 F F48 1 0.00000000 0.09629100 0.23497400 1.0 F F49 1 0.00000000 0.10192200 0.56476400 1.0 F F50 1 0.00000000 0.10120700 0.89912400 1.0 F F51 1 0.50000000 0.06521800 0.06654600 1.0 F F52 1 0.50000000 0.06427900 0.39654200 1.0 F F53 1 0.50000000 0.06415900 0.72956300 1.0