# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.21554965 _cell_length_b 14.21803763 _cell_length_c 3.09563200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.06982636 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 625.68006884 _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 0.01341300 0.99799600 0.00000000 1.0 Fe Fe1 1 0.00370600 0.34053200 0.00000000 1.0 Fe Fe2 1 0.00482800 0.65765800 0.00000000 1.0 Fe Fe3 1 0.14674900 0.17151600 0.50000000 1.0 Fe Fe4 1 0.15379900 0.49813000 0.50000000 1.0 Fe Fe5 1 0.14809500 0.82523300 0.50000000 1.0 Fe Fe6 1 0.33223500 0.00044800 0.00000000 1.0 Fe Fe7 1 0.34604800 0.32990700 0.00000000 1.0 Fe Fe8 1 0.34625700 0.66531100 0.00000000 1.0 Fe Fe9 1 0.48786700 0.49754400 0.50000000 1.0 Fe Fe10 1 0.50526900 0.18224200 0.50000000 1.0 Fe Fe11 1 0.49966800 0.81845500 0.50000000 1.0 Fe Fe12 1 0.67913400 0.99719700 0.00000000 1.0 Fe Fe13 1 0.67265000 0.32431100 0.00000000 1.0 Fe Fe14 1 0.66710900 0.67693700 0.00000000 1.0 Fe Fe15 1 0.82037500 0.16469700 0.50000000 1.0 Fe Fe16 1 0.85085100 0.50180300 0.50000000 1.0 Fe Fe17 1 0.82122800 0.83020200 0.50000000 1.0 O O18 1 0.06180000 0.27216800 0.50000000 1.0 O O19 1 0.06674200 0.60221500 0.50000000 1.0 O O20 1 0.06666200 0.93496600 0.50000000 1.0 O O21 1 0.10155300 0.10242600 0.00000000 1.0 O O22 1 0.10485800 0.43473200 0.00000000 1.0 O O23 1 0.09857700 0.76552000 0.00000000 1.0 O O24 1 0.39447600 0.26256700 0.50000000 1.0 O O25 1 0.40045900 0.60393800 0.50000000 1.0 O O26 1 0.43619800 0.43349300 0.00000000 1.0 O O27 1 0.43068000 0.77433300 0.00000000 1.0 O O28 1 0.56667400 0.23384700 0.00000000 1.0 O O29 1 0.60254100 0.73051900 0.50000000 1.0 O O30 1 0.73583300 0.27339000 0.50000000 1.0 O O31 1 0.72998300 0.93353000 0.50000000 1.0 O O32 1 0.76564600 0.10218200 0.00000000 1.0 O O33 1 0.77208600 0.76477100 0.00000000 1.0 O O34 1 0.89715900 0.56973000 0.00000000 1.0 O O35 1 0.93399200 0.39599300 0.50000000 1.0 F F36 1 0.23037100 0.23378800 0.00000000 1.0 F F37 1 0.23478000 0.56664400 0.00000000 1.0 F F38 1 0.23482500 0.89761900 0.00000000 1.0 F F39 1 0.26876100 0.06910800 0.50000000 1.0 F F40 1 0.26642700 0.73309200 0.50000000 1.0 F F41 1 0.26963500 0.39888200 0.50000000 1.0 F F42 1 0.40192000 0.93737900 0.50000000 1.0 F F43 1 0.43622600 0.09802600 0.00000000 1.0 F F44 1 0.56801100 0.56245100 0.00000000 1.0 F F45 1 0.56199500 0.90196200 0.00000000 1.0 F F46 1 0.59618600 0.06340000 0.50000000 1.0 F F47 1 0.60424300 0.40264000 0.50000000 1.0 F F48 1 0.72805100 0.59763900 0.50000000 1.0 F F49 1 0.76526700 0.43944900 0.00000000 1.0 F F50 1 0.89898700 0.22532500 0.00000000 1.0 F F51 1 0.89875800 0.90090900 0.00000000 1.0 F F52 1 0.93432300 0.06373600 0.50000000 1.0 F F53 1 0.93603500 0.73751100 0.50000000 1.0