# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09240700 _cell_length_b 14.19043100 _cell_length_c 14.22654308 _cell_angle_alpha 89.90616187 _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 624.29669360 _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 0.00412200 0.98447400 1.0 Fe Fe1 1 0.00000000 0.98828500 0.66785100 1.0 Fe Fe2 1 0.00000000 0.99057300 0.34658700 1.0 Fe Fe3 1 0.50000000 0.84740400 0.83494200 1.0 Fe Fe4 1 0.50000000 0.83955600 0.50977400 1.0 Fe Fe5 1 0.50000000 0.84910600 0.17596300 1.0 Fe Fe6 1 0.00000000 0.65858300 0.00645500 1.0 Fe Fe7 1 0.00000000 0.66506400 0.65871400 1.0 Fe Fe8 1 0.00000000 0.66024400 0.33076000 1.0 Fe Fe9 1 0.50000000 0.49920700 0.51518600 1.0 Fe Fe10 1 0.50000000 0.49999800 0.81323900 1.0 Fe Fe11 1 0.50000000 0.51054900 0.16989700 1.0 Fe Fe12 1 0.00000000 0.32127200 0.00046600 1.0 Fe Fe13 1 0.00000000 0.34231900 0.66363900 1.0 Fe Fe14 1 0.00000000 0.31998600 0.33714600 1.0 Fe Fe15 1 0.50000000 0.17100600 0.84363400 1.0 Fe Fe16 1 0.50000000 0.16227200 0.48619000 1.0 Fe Fe17 1 0.50000000 0.17803500 0.17006500 1.0 O O18 1 0.50000000 0.93764600 0.73334100 1.0 O O19 1 0.50000000 0.92648600 0.39828300 1.0 O O20 1 0.00000000 0.89409300 0.90438300 1.0 O O21 1 0.00000000 0.90101300 0.56474700 1.0 O O22 1 0.00000000 0.90160900 0.23116900 1.0 O O23 1 0.50000000 0.73255500 0.60138300 1.0 O O24 1 0.50000000 0.60577100 0.72936000 1.0 O O25 1 0.50000000 0.60161800 0.06456200 1.0 O O26 1 0.00000000 0.56335900 0.56159800 1.0 O O27 1 0.00000000 0.56595200 0.23296600 1.0 O O28 1 0.00000000 0.43074000 0.76932100 1.0 O O29 1 0.50000000 0.39215600 0.59916800 1.0 O O30 1 0.50000000 0.27267400 0.40322700 1.0 O O31 1 0.50000000 0.26731000 0.06366800 1.0 O O32 1 0.00000000 0.23647900 0.89304600 1.0 O O33 1 0.00000000 0.23185600 0.23232900 1.0 O O34 1 0.00000000 0.10021500 0.43376400 1.0 O O35 1 0.50000000 0.06636700 0.93281700 1.0 F F36 1 0.50000000 0.93563600 0.06448800 1.0 F F37 1 0.00000000 0.76993900 0.77401700 1.0 F F38 1 0.00000000 0.76055700 0.42948700 1.0 F F39 1 0.00000000 0.77111400 0.10066100 1.0 F F40 1 0.50000000 0.72781500 0.93614600 1.0 F F41 1 0.50000000 0.73234500 0.26464900 1.0 F F42 1 0.50000000 0.59846300 0.39885700 1.0 F F43 1 0.00000000 0.56655800 0.89763200 1.0 F F44 1 0.00000000 0.43837000 0.42825800 1.0 F F45 1 0.00000000 0.43601100 0.10223300 1.0 F F46 1 0.50000000 0.40456200 0.93905200 1.0 F F47 1 0.50000000 0.39926000 0.26586800 1.0 F F48 1 0.50000000 0.26288400 0.72781800 1.0 F F49 1 0.00000000 0.22688300 0.56872300 1.0 F F50 1 0.00000000 0.10454400 0.76523500 1.0 F F51 1 0.00000000 0.09686100 0.10272000 1.0 F F52 1 0.50000000 0.06900000 0.60446700 1.0 F F53 1 0.50000000 0.06372200 0.26557700 1.0