# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.16717598 _cell_length_b 14.14719904 _cell_length_c 3.09071100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.50688884 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 619.43416372 _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 0.01350000 0.99725100 0.00000000 1.0 Fe Fe1 1 0.00566500 0.33670300 0.00000000 1.0 Fe Fe2 1 0.01014900 0.66171900 0.00000000 1.0 Fe Fe3 1 0.17244300 0.14691200 0.50000000 1.0 Fe Fe4 1 0.15594100 0.49711500 0.50000000 1.0 Fe Fe5 1 0.17680800 0.85274500 0.50000000 1.0 Fe Fe6 1 0.33549800 0.99995600 0.00000000 1.0 Fe Fe7 1 0.34654900 0.32924600 0.00000000 1.0 Fe Fe8 1 0.34656300 0.66477100 0.00000000 1.0 Fe Fe9 1 0.48743500 0.49717900 0.50000000 1.0 Fe Fe10 1 0.48276400 0.15792200 0.50000000 1.0 Fe Fe11 1 0.48236600 0.83740600 0.50000000 1.0 Fe Fe12 1 0.67913400 0.99693700 0.00000000 1.0 Fe Fe13 1 0.67702600 0.32731800 0.00000000 1.0 Fe Fe14 1 0.67637900 0.66624100 0.00000000 1.0 Fe Fe15 1 0.82038900 0.16327000 0.50000000 1.0 Fe Fe16 1 0.81471200 0.49820600 0.50000000 1.0 Fe Fe17 1 0.82107800 0.83098500 0.50000000 1.0 O O18 1 0.06573700 0.60357300 0.50000000 1.0 O O19 1 0.06444200 0.93386400 0.50000000 1.0 O O20 1 0.10460200 0.10129100 0.00000000 1.0 O O21 1 0.10112200 0.43316200 0.00000000 1.0 O O22 1 0.23958800 0.90476800 0.00000000 1.0 O O23 1 0.27450700 0.06044100 0.50000000 1.0 O O24 1 0.39767500 0.26710800 0.50000000 1.0 O O25 1 0.39887200 0.60227400 0.50000000 1.0 O O26 1 0.39516500 0.93996100 0.50000000 1.0 O O27 1 0.43008000 0.09581700 0.00000000 1.0 O O28 1 0.43464100 0.43521900 0.00000000 1.0 O O29 1 0.43113000 0.77325400 0.00000000 1.0 O O30 1 0.73249900 0.26833200 0.50000000 1.0 O O31 1 0.72978800 0.60341800 0.50000000 1.0 O O32 1 0.73160000 0.93555800 0.50000000 1.0 O O33 1 0.76813200 0.10273700 0.00000000 1.0 O O34 1 0.76640600 0.43455200 0.00000000 1.0 O O35 1 0.76837600 0.76882400 0.00000000 1.0 F F36 1 0.06702200 0.26450300 0.50000000 1.0 F F37 1 0.10508400 0.77248100 0.00000000 1.0 F F38 1 0.23201200 0.23410200 0.00000000 1.0 F F39 1 0.23343600 0.56569700 0.00000000 1.0 F F40 1 0.26341500 0.73116600 0.50000000 1.0 F F41 1 0.26785100 0.40015300 0.50000000 1.0 F F42 1 0.56343800 0.23034500 0.00000000 1.0 F F43 1 0.56638500 0.56726500 0.00000000 1.0 F F44 1 0.56474900 0.90289600 0.00000000 1.0 F F45 1 0.59935100 0.06731600 0.50000000 1.0 F F46 1 0.59949800 0.39966900 0.50000000 1.0 F F47 1 0.59881100 0.73475800 0.50000000 1.0 F F48 1 0.90336300 0.23480400 0.00000000 1.0 F F49 1 0.89803600 0.56585200 0.00000000 1.0 F F50 1 0.89891700 0.90096800 0.00000000 1.0 F F51 1 0.93321800 0.06745400 0.50000000 1.0 F F52 1 0.93097700 0.40039600 0.50000000 1.0 F F53 1 0.93567600 0.73414200 0.50000000 1.0