# generated using pymatgen data_FeHO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.24539920 _cell_length_b 5.73828598 _cell_length_c 11.81681303 _cell_angle_alpha 90.07233856 _cell_angle_beta 94.61382229 _cell_angle_gamma 89.07470234 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeHO2 _chemical_formula_sum 'Fe16 H16 O32' _cell_volume 759.96077665 _cell_formula_units_Z 16 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 0.34173300 0.02389800 0.09344400 1.0 Fe Fe1 1 0.15071700 0.99768300 0.65016800 1.0 Fe Fe2 1 0.84979500 0.20016500 0.56911300 1.0 Fe Fe3 1 0.67460300 0.25531300 0.12749300 1.0 Fe Fe4 1 0.66743100 0.03674200 0.85935900 1.0 Fe Fe5 1 0.86790900 0.97960800 0.30394000 1.0 Fe Fe6 1 0.17202700 0.21321100 0.38822100 1.0 Fe Fe7 1 0.37581800 0.22438700 0.81319200 1.0 Fe Fe8 1 0.34624900 0.51768600 0.10327700 1.0 Fe Fe9 1 0.15389000 0.47156100 0.65402300 1.0 Fe Fe10 1 0.85752600 0.74003100 0.57558100 1.0 Fe Fe11 1 0.72116600 0.76289200 0.12225100 1.0 Fe Fe12 1 0.66331000 0.51388000 0.86006300 1.0 Fe Fe13 1 0.88934500 0.50135100 0.30966400 1.0 Fe Fe14 1 0.17426800 0.70654400 0.39153100 1.0 Fe Fe15 1 0.34568000 0.76461200 0.81364200 1.0 H H16 1 0.02069400 0.97124000 0.45933200 1.0 H H17 1 0.37115000 0.96226000 0.60731200 1.0 H H18 1 0.75455700 0.43893800 0.69395600 1.0 H H19 1 0.92925700 0.22041000 0.12805700 1.0 H H20 1 0.71459200 0.89550900 0.68597800 1.0 H H21 1 0.62487100 0.98943400 0.30328800 1.0 H H22 1 0.48889300 0.28010900 0.01703300 1.0 H H23 1 0.23242500 0.32907700 0.22144100 1.0 H H24 1 0.36876300 0.47342700 0.62244300 1.0 H H25 1 0.22900700 0.46836900 0.91634000 1.0 H H26 1 0.52221900 0.79289400 0.93910900 1.0 H H27 1 0.00576400 0.47163300 0.51013500 1.0 H H28 1 0.65337100 0.45469200 0.31959700 1.0 H H29 1 0.19774200 0.77153800 0.18880000 1.0 H H30 1 0.51894700 0.70277200 0.20273600 1.0 H H31 1 0.11606900 0.83825900 0.84016300 1.0 O O32 1 0.26506800 0.95687400 0.35969200 1.0 O O33 1 0.04847600 0.96938500 0.38021900 1.0 O O34 1 0.33979900 0.99158700 0.68077300 1.0 O O35 1 0.34537800 0.00205500 0.93305600 1.0 O O36 1 0.76331300 0.27260700 0.82917200 1.0 O O37 1 0.54566100 0.26974400 0.84104300 1.0 O O38 1 0.87566100 0.23295800 0.18972100 1.0 O O39 1 0.83967400 0.22534000 0.40489900 1.0 O O40 1 0.73253300 0.95942200 0.61129400 1.0 O O41 1 0.98049900 0.97646500 0.60198200 1.0 O O42 1 0.67406600 0.00164200 0.23909000 1.0 O O43 1 0.68227000 0.02238900 0.01645200 1.0 O O44 1 0.23637900 0.28373000 0.14023700 1.0 O O45 1 0.47408200 0.28161100 0.09854900 1.0 O O46 1 0.14650700 0.23962100 0.75698600 1.0 O O47 1 0.17314200 0.22795300 0.54247000 1.0 O O48 1 0.27127400 0.45638600 0.36057700 1.0 O O49 1 0.05536000 0.47196200 0.36853700 1.0 O O50 1 0.33480300 0.48424000 0.69611300 1.0 O O51 1 0.31558100 0.49179000 0.92629000 1.0 O O52 1 0.75272000 0.76843500 0.83415200 1.0 O O53 1 0.53496500 0.76564700 0.85843100 1.0 O O54 1 0.88214100 0.75091400 0.19063600 1.0 O O55 1 0.83683200 0.75318300 0.41107400 1.0 O O56 1 0.75216300 0.47346300 0.61148900 1.0 O O57 1 0.98195900 0.47625500 0.59032700 1.0 O O58 1 0.66932500 0.49799100 0.24247500 1.0 O O59 1 0.68231100 0.49793400 0.02644800 1.0 O O60 1 0.22893700 0.75839800 0.11321700 1.0 O O61 1 0.45640100 0.75534900 0.14467700 1.0 O O62 1 0.15778000 0.77205300 0.77751100 1.0 O O63 1 0.17677200 0.72916500 0.55856000 1.0