# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08859600 _cell_length_b 14.13318100 _cell_length_c 14.13554159 _cell_angle_alpha 89.89987095 _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 617.03928478 _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 0.01399500 0.99355000 1.0 Fe Fe1 1 0.00000000 0.98783800 0.67061800 1.0 Fe Fe2 1 0.00000000 0.98586700 0.34095700 1.0 Fe Fe3 1 0.50000000 0.83236400 0.82134500 1.0 Fe Fe4 1 0.50000000 0.84019400 0.51148900 1.0 Fe Fe5 1 0.50000000 0.84508800 0.17222800 1.0 Fe Fe6 1 0.00000000 0.65385500 0.99964700 1.0 Fe Fe7 1 0.00000000 0.67551100 0.66765500 1.0 Fe Fe8 1 0.00000000 0.66057600 0.33178000 1.0 Fe Fe9 1 0.50000000 0.48522500 0.49976900 1.0 Fe Fe10 1 0.50000000 0.51676300 0.82840100 1.0 Fe Fe11 1 0.50000000 0.51281000 0.16918700 1.0 Fe Fe12 1 0.00000000 0.32118500 0.00114400 1.0 Fe Fe13 1 0.00000000 0.33393600 0.65552000 1.0 Fe Fe14 1 0.00000000 0.32944000 0.34515600 1.0 Fe Fe15 1 0.50000000 0.16985300 0.84291800 1.0 Fe Fe16 1 0.50000000 0.17685800 0.50329300 1.0 Fe Fe17 1 0.50000000 0.16267300 0.15458000 1.0 O O18 1 0.50000000 0.93975800 0.73682600 1.0 O O19 1 0.50000000 0.92983600 0.39971100 1.0 O O20 1 0.00000000 0.90082600 0.56579000 1.0 O O21 1 0.00000000 0.90083000 0.22948200 1.0 O O22 1 0.00000000 0.76928500 0.77145900 1.0 O O23 1 0.50000000 0.73116300 0.59774000 1.0 O O24 1 0.50000000 0.60219400 0.72371700 1.0 O O25 1 0.50000000 0.60473900 0.06732100 1.0 O O26 1 0.00000000 0.56625800 0.89616600 1.0 O O27 1 0.00000000 0.56403600 0.23678300 1.0 O O28 1 0.00000000 0.43773400 0.42964700 1.0 O O29 1 0.50000000 0.40006100 0.60578600 1.0 O O30 1 0.50000000 0.26405200 0.39577800 1.0 O O31 1 0.50000000 0.26981700 0.06761000 1.0 O O32 1 0.00000000 0.23413100 0.89515500 1.0 O O33 1 0.00000000 0.22817700 0.56806600 1.0 O O34 1 0.00000000 0.09584200 0.10386700 1.0 O O35 1 0.50000000 0.06276300 0.92903700 1.0 F F36 1 0.50000000 0.93051000 0.05963900 1.0 F F37 1 0.00000000 0.89711200 0.90433200 1.0 F F38 1 0.00000000 0.76446200 0.42783100 1.0 F F39 1 0.00000000 0.77183400 0.10324500 1.0 F F40 1 0.50000000 0.73683100 0.94024200 1.0 F F41 1 0.50000000 0.73239500 0.26555900 1.0 F F42 1 0.50000000 0.60435000 0.40520200 1.0 F F43 1 0.00000000 0.56403000 0.55854000 1.0 F F44 1 0.00000000 0.42849700 0.77227900 1.0 F F45 1 0.00000000 0.43691400 0.10148700 1.0 F F46 1 0.50000000 0.39981400 0.93690400 1.0 F F47 1 0.50000000 0.39441700 0.26148000 1.0 F F48 1 0.50000000 0.26688000 0.73180600 1.0 F F49 1 0.00000000 0.23038200 0.23169300 1.0 F F50 1 0.00000000 0.10592700 0.76168400 1.0 F F51 1 0.00000000 0.09806000 0.43620800 1.0 F F52 1 0.50000000 0.06467200 0.60050400 1.0 F F53 1 0.50000000 0.06738200 0.27218400 1.0