# generated using pymatgen data_Fe21HO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.56353322 _cell_length_b 8.56353322 _cell_length_c 17.07410600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.25429245 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe21HO32 _chemical_formula_sum 'Fe42 H2 O64' _cell_volume 1252.10188500 _cell_formula_units_Z 2 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 0.99943300 0.00056700 0.00067600 1.0 Fe Fe1 1 0.00056700 0.99943300 0.50067600 1.0 Fe Fe2 1 0.50107400 0.99918600 0.25053200 1.0 Fe Fe3 1 0.49892600 0.00081400 0.75053200 1.0 Fe Fe4 1 0.87203200 0.12796800 0.31263400 1.0 Fe Fe5 1 0.37964600 0.13266900 0.06638100 1.0 Fe Fe6 1 0.86838000 0.13162000 0.80990000 1.0 Fe Fe7 1 0.38171500 0.13300300 0.56691200 1.0 Fe Fe8 1 0.61901600 0.13172000 0.43400700 1.0 Fe Fe9 1 0.13244900 0.13349100 0.19070300 1.0 Fe Fe10 1 0.62058900 0.13255400 0.93473800 1.0 Fe Fe11 1 0.13349100 0.13244900 0.69070300 1.0 Fe Fe12 1 0.75110800 0.24889200 0.12709200 1.0 Fe Fe13 1 0.75583100 0.24416900 0.62291300 1.0 Fe Fe14 1 0.24999400 0.24895500 0.37721900 1.0 Fe Fe15 1 0.24895500 0.24999400 0.87721900 1.0 Fe Fe16 1 0.13300300 0.38171500 0.06691200 1.0 Fe Fe17 1 0.86744600 0.37941100 0.93473800 1.0 Fe Fe18 1 0.13266900 0.37964600 0.56638100 1.0 Fe Fe19 1 0.86828000 0.38098400 0.43400700 1.0 Fe Fe20 1 0.47983400 0.52016600 0.25522400 1.0 Fe Fe21 1 0.52016600 0.47983400 0.75522400 1.0 Fe Fe22 1 0.00081400 0.49892600 0.25053200 1.0 Fe Fe23 1 0.49945700 0.50054300 0.99790500 1.0 Fe Fe24 1 0.99918600 0.50107400 0.75053200 1.0 Fe Fe25 1 0.50054300 0.49945700 0.49790500 1.0 Fe Fe26 1 0.86733100 0.62035400 0.06638100 1.0 Fe Fe27 1 0.86699700 0.61828500 0.56691200 1.0 Fe Fe28 1 0.13172000 0.61901600 0.93400700 1.0 Fe Fe29 1 0.13255400 0.62058900 0.43473800 1.0 Fe Fe30 1 0.75104500 0.75000600 0.37721900 1.0 Fe Fe31 1 0.24416900 0.75583100 0.12291300 1.0 Fe Fe32 1 0.75000600 0.75104500 0.87721900 1.0 Fe Fe33 1 0.24889200 0.75110800 0.62709200 1.0 Fe Fe34 1 0.86650900 0.86755100 0.19070300 1.0 Fe Fe35 1 0.61828500 0.86699700 0.06691200 1.0 Fe Fe36 1 0.86755100 0.86650900 0.69070300 1.0 Fe Fe37 1 0.62035400 0.86733100 0.56638100 1.0 Fe Fe38 1 0.38098400 0.86828000 0.93400700 1.0 Fe Fe39 1 0.37941100 0.86744600 0.43473800 1.0 Fe Fe40 1 0.13162000 0.86838000 0.30990000 1.0 Fe Fe41 1 0.12796800 0.87203200 0.81263400 1.0 H H42 1 0.67203300 0.32796700 0.25726900 1.0 H H43 1 0.32796700 0.67203300 0.75726900 1.0 O O44 1 0.88347300 0.11652700 0.19161400 1.0 O O45 1 0.88968300 0.11031700 0.69073100 1.0 O O46 1 0.61716400 0.11124700 0.55635100 1.0 O O47 1 0.61862000 0.11854100 0.05994800 1.0 O O48 1 0.86746200 0.13253800 0.93471900 1.0 O O49 1 0.36250400 0.11156200 0.68145300 1.0 O O50 1 0.86892200 0.13107800 0.43501900 1.0 O O51 1 0.64023900 0.11453100 0.31863800 1.0 O O52 1 0.36153500 0.11003600 0.18125900 1.0 O O53 1 0.13218600 0.13345200 0.06632500 1.0 O O54 1 0.63965800 0.11087000 0.81951500 1.0 O O55 1 0.38356000 0.11248200 0.94299500 1.0 O O56 1 0.13345200 0.13218600 0.56632500 1.0 O O57 1 0.38136200 0.11249900 0.44444900 1.0 O O58 1 0.11305500 0.11491700 0.30956700 1.0 O O59 1 0.11491700 0.11305500 0.80956700 1.0 O O60 1 0.88145900 0.38138000 0.05994800 1.0 O O61 1 0.63518200 0.36481800 0.20536000 1.0 O O62 1 0.88875300 0.38283600 0.55635100 1.0 O O63 1 0.88546900 0.35976100 0.31863800 1.0 O O64 1 0.64014300 0.35985700 0.44600500 1.0 O O65 1 0.63226800 0.36773200 0.68052500 1.0 O O66 1 0.63831200 0.36168800 0.94524900 1.0 O O67 1 0.36285300 0.36140800 0.05630900 1.0 O O68 1 0.11156200 0.36250400 0.18145300 1.0 O O69 1 0.11248200 0.38356000 0.44299500 1.0 O O70 1 0.88913000 0.36034200 0.81951500 1.0 O O71 1 0.36985700 0.37369800 0.31753300 1.0 O O72 1 0.36140800 0.36285300 0.55630900 1.0 O O73 1 0.11003600 0.36153500 0.68125900 1.0 O O74 1 0.11249900 0.38136200 0.94444900 1.0 O O75 1 0.37369800 0.36985700 0.81753300 1.0 O O76 1 0.88996400 0.63846500 0.18125900 1.0 O O77 1 0.63859200 0.63714700 0.05630900 1.0 O O78 1 0.62630200 0.63014300 0.31753300 1.0 O O79 1 0.36773200 0.63226800 0.18052500 1.0 O O80 1 0.88843800 0.63749600 0.68145300 1.0 O O81 1 0.88751800 0.61644000 0.94299500 1.0 O O82 1 0.88750100 0.61863800 0.44444900 1.0 O O83 1 0.63714700 0.63859200 0.55630900 1.0 O O84 1 0.63014300 0.62630200 0.81753300 1.0 O O85 1 0.36168800 0.63831200 0.44524900 1.0 O O86 1 0.36481800 0.63518200 0.70536000 1.0 O O87 1 0.35985700 0.64014300 0.94600500 1.0 O O88 1 0.11124700 0.61716400 0.05635100 1.0 O O89 1 0.11087000 0.63965800 0.31951500 1.0 O O90 1 0.11854100 0.61862000 0.55994800 1.0 O O91 1 0.11453100 0.64023900 0.81863800 1.0 O O92 1 0.86781400 0.86654800 0.56632500 1.0 O O93 1 0.86654800 0.86781400 0.06632500 1.0 O O94 1 0.88508300 0.88694500 0.30956700 1.0 O O95 1 0.88694500 0.88508300 0.80956700 1.0 O O96 1 0.63749600 0.88843800 0.18145300 1.0 O O97 1 0.38283600 0.88875300 0.05635100 1.0 O O98 1 0.36034200 0.88913000 0.31951500 1.0 O O99 1 0.38138000 0.88145900 0.55994800 1.0 O O100 1 0.63846500 0.88996400 0.68125900 1.0 O O101 1 0.35976100 0.88546900 0.81863800 1.0 O O102 1 0.61863800 0.88750100 0.94444900 1.0 O O103 1 0.61644000 0.88751800 0.44299500 1.0 O O104 1 0.11031700 0.88968300 0.19073100 1.0 O O105 1 0.11652700 0.88347300 0.69161400 1.0 O O106 1 0.13107800 0.86892200 0.93501900 1.0 O O107 1 0.13253800 0.86746200 0.43471900 1.0