# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10876900 _cell_length_b 14.32313600 _cell_length_c 14.41516632 _cell_angle_alpha 89.86116403 _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 641.86685619 _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 0.98582500 0.99846900 1.0 Fe Fe1 1 0.00000000 0.98672900 0.33177100 1.0 Fe Fe2 1 0.00000000 0.99672800 0.67124400 1.0 Fe Fe3 1 0.50000000 0.84652300 0.16494500 1.0 Fe Fe4 1 0.50000000 0.83447400 0.48537100 1.0 Fe Fe5 1 0.50000000 0.84733400 0.83032800 1.0 Fe Fe6 1 0.00000000 0.65334500 0.99855300 1.0 Fe Fe7 1 0.00000000 0.66650600 0.34548000 1.0 Fe Fe8 1 0.00000000 0.65299800 0.66511700 1.0 Fe Fe9 1 0.50000000 0.51322400 0.49780800 1.0 Fe Fe10 1 0.50000000 0.49934100 0.15223900 1.0 Fe Fe11 1 0.50000000 0.51375400 0.83169200 1.0 Fe Fe12 1 0.00000000 0.32846000 0.00673000 1.0 Fe Fe13 1 0.00000000 0.31963100 0.33149700 1.0 Fe Fe14 1 0.00000000 0.31978900 0.66554800 1.0 Fe Fe15 1 0.50000000 0.17966900 0.16480500 1.0 Fe Fe16 1 0.50000000 0.17999300 0.49777200 1.0 Fe Fe17 1 0.50000000 0.18415900 0.83695600 1.0 O O18 1 0.50000000 0.93399800 0.27027700 1.0 O O19 1 0.50000000 0.93572600 0.93504000 1.0 O O20 1 0.00000000 0.89786000 0.10278000 1.0 O O21 1 0.00000000 0.90041200 0.43810000 1.0 O O22 1 0.00000000 0.89647600 0.76796100 1.0 O O23 1 0.50000000 0.73046300 0.39738300 1.0 O O24 1 0.50000000 0.60263100 0.60081200 1.0 O O25 1 0.50000000 0.60174700 0.93655900 1.0 O O26 1 0.00000000 0.56399500 0.10376300 1.0 O O27 1 0.00000000 0.56099200 0.43249100 1.0 O O28 1 0.00000000 0.56515700 0.76825600 1.0 O O29 1 0.50000000 0.39655300 0.06241500 1.0 O O30 1 0.50000000 0.26883700 0.26902300 1.0 O O31 1 0.50000000 0.26638900 0.60379400 1.0 O O32 1 0.50000000 0.27286500 0.93884300 1.0 O O33 1 0.00000000 0.22833700 0.10247900 1.0 O O34 1 0.00000000 0.23102000 0.43613500 1.0 O O35 1 0.00000000 0.23410100 0.77290500 1.0 F F36 1 0.50000000 0.93306100 0.59925600 1.0 F F37 1 0.00000000 0.76493500 0.22896200 1.0 F F38 1 0.00000000 0.77091300 0.56759900 1.0 F F39 1 0.00000000 0.76789500 0.89910700 1.0 F F40 1 0.50000000 0.73154100 0.06524300 1.0 F F41 1 0.50000000 0.73098600 0.73214900 1.0 F F42 1 0.50000000 0.60059400 0.26769900 1.0 F F43 1 0.00000000 0.43625600 0.23406200 1.0 F F44 1 0.00000000 0.43405300 0.56608600 1.0 F F45 1 0.00000000 0.43655000 0.89406400 1.0 F F46 1 0.50000000 0.39690400 0.39977100 1.0 F F47 1 0.50000000 0.39793000 0.73074600 1.0 F F48 1 0.00000000 0.10025000 0.23372000 1.0 F F49 1 0.00000000 0.09898400 0.56547100 1.0 F F50 1 0.00000000 0.10359000 0.90035500 1.0 F F51 1 0.50000000 0.06377300 0.06533900 1.0 F F52 1 0.50000000 0.06565000 0.39958800 1.0 F F53 1 0.50000000 0.07009600 0.73544200 1.0