# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09145200 _cell_length_b 14.21568700 _cell_length_c 14.25999976 _cell_angle_alpha 89.86133684 _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 626.68399997 _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 0.98314800 0.00571700 1.0 Fe Fe1 1 0.00000000 0.98944700 0.67057100 1.0 Fe Fe2 1 0.00000000 0.00380600 0.33034200 1.0 Fe Fe3 1 0.50000000 0.84652200 0.83588600 1.0 Fe Fe4 1 0.50000000 0.84136300 0.50949500 1.0 Fe Fe5 1 0.50000000 0.84311100 0.18076300 1.0 Fe Fe6 1 0.00000000 0.65941200 0.00758600 1.0 Fe Fe7 1 0.00000000 0.65632100 0.66524800 1.0 Fe Fe8 1 0.00000000 0.66362900 0.32439100 1.0 Fe Fe9 1 0.50000000 0.51611600 0.49671400 1.0 Fe Fe10 1 0.50000000 0.48179200 0.83216100 1.0 Fe Fe11 1 0.50000000 0.51062500 0.16937000 1.0 Fe Fe12 1 0.00000000 0.32961100 0.99400800 1.0 Fe Fe13 1 0.00000000 0.33075300 0.67621400 1.0 Fe Fe14 1 0.00000000 0.31897800 0.33666700 1.0 Fe Fe15 1 0.50000000 0.17952700 0.83530600 1.0 Fe Fe16 1 0.50000000 0.16162900 0.48588300 1.0 Fe Fe17 1 0.50000000 0.18586200 0.16246600 1.0 O O18 1 0.50000000 0.93350600 0.72943000 1.0 O O19 1 0.50000000 0.93132000 0.06906300 1.0 O O20 1 0.00000000 0.89630200 0.89788000 1.0 O O21 1 0.00000000 0.90207000 0.56259000 1.0 O O22 1 0.00000000 0.90579900 0.23953800 1.0 O O23 1 0.50000000 0.73445600 0.26791900 1.0 O O24 1 0.50000000 0.60745000 0.39608500 1.0 O O25 1 0.50000000 0.60072900 0.06070200 1.0 O O26 1 0.00000000 0.56307800 0.56586700 1.0 O O27 1 0.00000000 0.56205000 0.23017100 1.0 O O28 1 0.00000000 0.43761900 0.76287200 1.0 O O29 1 0.50000000 0.40057100 0.93811100 1.0 O O30 1 0.50000000 0.26449600 0.72560000 1.0 O O31 1 0.50000000 0.26829000 0.40182400 1.0 O O32 1 0.50000000 0.27135700 0.06119200 1.0 O O33 1 0.00000000 0.22872300 0.89663500 1.0 O O34 1 0.00000000 0.22992600 0.23233300 1.0 O O35 1 0.00000000 0.09558900 0.43085600 1.0 F F36 1 0.50000000 0.93456700 0.39833700 1.0 F F37 1 0.00000000 0.76517100 0.76635800 1.0 F F38 1 0.00000000 0.77369500 0.44016500 1.0 F F39 1 0.00000000 0.76941000 0.09970800 1.0 F F40 1 0.50000000 0.73084000 0.93267300 1.0 F F41 1 0.50000000 0.73535900 0.60255500 1.0 F F42 1 0.50000000 0.60343900 0.74405900 1.0 F F43 1 0.00000000 0.57001200 0.89453100 1.0 F F44 1 0.00000000 0.43497000 0.43208400 1.0 F F45 1 0.00000000 0.43375300 0.10543000 1.0 F F46 1 0.50000000 0.39375000 0.59438000 1.0 F F47 1 0.50000000 0.39599600 0.27010900 1.0 F F48 1 0.00000000 0.22816500 0.56233800 1.0 F F49 1 0.00000000 0.09852000 0.76592000 1.0 F F50 1 0.00000000 0.10071700 0.10127700 1.0 F F51 1 0.50000000 0.06163700 0.93494700 1.0 F F52 1 0.50000000 0.06755000 0.60218000 1.0 F F53 1 0.50000000 0.06746500 0.26549800 1.0