# generated using pymatgen data_Fe21HO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18595314 _cell_length_b 8.18595314 _cell_length_c 16.39772500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.06051578 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe21HO32 _chemical_formula_sum 'Fe42 H2 O64' _cell_volume 1098.80813264 _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 0.00053300 0.00053300 0.00029800 1.0 Fe Fe1 1 0.99946700 0.99946700 0.50029800 1.0 Fe Fe2 1 0.99782200 0.49950300 0.25019400 1.0 Fe Fe3 1 0.00217800 0.50049700 0.75019400 1.0 Fe Fe4 1 0.12743300 0.12743300 0.31255300 1.0 Fe Fe5 1 0.12752400 0.62627100 0.06455700 1.0 Fe Fe6 1 0.12876300 0.12876300 0.81266700 1.0 Fe Fe7 1 0.12818100 0.62473400 0.56415000 1.0 Fe Fe8 1 0.12814500 0.37393500 0.43646100 1.0 Fe Fe9 1 0.12746100 0.87093700 0.18709200 1.0 Fe Fe10 1 0.12804600 0.37537300 0.93621400 1.0 Fe Fe11 1 0.12906300 0.87253900 0.68709200 1.0 Fe Fe12 1 0.24988000 0.24988000 0.12461400 1.0 Fe Fe13 1 0.25332900 0.25332900 0.62662600 1.0 Fe Fe14 1 0.24913900 0.74975500 0.37495400 1.0 Fe Fe15 1 0.25024500 0.75086100 0.87495400 1.0 Fe Fe16 1 0.37526600 0.87181900 0.06415000 1.0 Fe Fe17 1 0.37537300 0.12804600 0.93621400 1.0 Fe Fe18 1 0.37372900 0.87247600 0.56455700 1.0 Fe Fe19 1 0.37393500 0.12814500 0.43646100 1.0 Fe Fe20 1 0.48352100 0.48352100 0.25834100 1.0 Fe Fe21 1 0.51647900 0.51647900 0.75834100 1.0 Fe Fe22 1 0.49950300 0.99782200 0.25019400 1.0 Fe Fe23 1 0.49984400 0.49984400 0.00159800 1.0 Fe Fe24 1 0.50049700 0.00217800 0.75019400 1.0 Fe Fe25 1 0.50015600 0.50015600 0.50159800 1.0 Fe Fe26 1 0.62627100 0.12752400 0.06455700 1.0 Fe Fe27 1 0.62473400 0.12818100 0.56415000 1.0 Fe Fe28 1 0.62606500 0.87185500 0.93646100 1.0 Fe Fe29 1 0.62462700 0.87195400 0.43621400 1.0 Fe Fe30 1 0.74975500 0.24913900 0.37495400 1.0 Fe Fe31 1 0.74667100 0.74667100 0.12662600 1.0 Fe Fe32 1 0.75086100 0.25024500 0.87495400 1.0 Fe Fe33 1 0.75012000 0.75012000 0.62461400 1.0 Fe Fe34 1 0.87093700 0.12746100 0.18709200 1.0 Fe Fe35 1 0.87181900 0.37526600 0.06415000 1.0 Fe Fe36 1 0.87253900 0.12906300 0.68709200 1.0 Fe Fe37 1 0.87247600 0.37372900 0.56455700 1.0 Fe Fe38 1 0.87185500 0.62606500 0.93646100 1.0 Fe Fe39 1 0.87195400 0.62462700 0.43621400 1.0 Fe Fe40 1 0.87123700 0.87123700 0.31266700 1.0 Fe Fe41 1 0.87256700 0.87256700 0.81255300 1.0 H H42 1 0.37793100 0.37793100 0.31105400 1.0 H H43 1 0.62206900 0.62206900 0.81105400 1.0 O O44 1 0.11281000 0.11281000 0.19434300 1.0 O O45 1 0.11334100 0.11334100 0.69474400 1.0 O O46 1 0.11339100 0.38855300 0.55644000 1.0 O O47 1 0.11198500 0.38949100 0.05647700 1.0 O O48 1 0.13400800 0.13400800 0.93202100 1.0 O O49 1 0.11418100 0.64500500 0.67788000 1.0 O O50 1 0.13402800 0.13402800 0.43291000 1.0 O O51 1 0.11680100 0.35718500 0.32193200 1.0 O O52 1 0.11459400 0.64272900 0.17856400 1.0 O O53 1 0.13616700 0.86654800 0.06700200 1.0 O O54 1 0.11460900 0.35624600 0.82205800 1.0 O O55 1 0.11237700 0.61198600 0.94391200 1.0 O O56 1 0.13345200 0.86383300 0.56700200 1.0 O O57 1 0.11318300 0.61052000 0.44373900 1.0 O O58 1 0.11209600 0.88730900 0.30534100 1.0 O O59 1 0.11269100 0.88790400 0.80534100 1.0 O O60 1 0.38949100 0.11198500 0.05647700 1.0 O O61 1 0.37908700 0.37908700 0.18027500 1.0 O O62 1 0.38855300 0.11339100 0.55644000 1.0 O O63 1 0.35718500 0.11680100 0.32193200 1.0 O O64 1 0.35742500 0.35742500 0.44138000 1.0 O O65 1 0.37414900 0.37414900 0.68707400 1.0 O O66 1 0.35643000 0.35643000 0.94259200 1.0 O O67 1 0.35545600 0.64388500 0.05736400 1.0 O O68 1 0.35499500 0.88581900 0.17788000 1.0 O O69 1 0.38801400 0.88762300 0.44391200 1.0 O O70 1 0.35624600 0.11460900 0.82205800 1.0 O O71 1 0.37922300 0.63986300 0.31037400 1.0 O O72 1 0.35611500 0.64454400 0.55736400 1.0 O O73 1 0.35727100 0.88540600 0.67856400 1.0 O O74 1 0.38948000 0.88681700 0.94373900 1.0 O O75 1 0.36013700 0.62077700 0.81037400 1.0 O O76 1 0.64272900 0.11459400 0.17856400 1.0 O O77 1 0.64388500 0.35545600 0.05736400 1.0 O O78 1 0.63986300 0.37922300 0.31037400 1.0 O O79 1 0.62585100 0.62585100 0.18707400 1.0 O O80 1 0.64500500 0.11418100 0.67788000 1.0 O O81 1 0.61198600 0.11237700 0.94391200 1.0 O O82 1 0.61052000 0.11318300 0.44373900 1.0 O O83 1 0.64454400 0.35611500 0.55736400 1.0 O O84 1 0.62077700 0.36013700 0.81037400 1.0 O O85 1 0.64357000 0.64357000 0.44259200 1.0 O O86 1 0.62091300 0.62091300 0.68027500 1.0 O O87 1 0.64257500 0.64257500 0.94138000 1.0 O O88 1 0.61144700 0.88660900 0.05644000 1.0 O O89 1 0.64375400 0.88539100 0.32205800 1.0 O O90 1 0.61050900 0.88801500 0.55647700 1.0 O O91 1 0.64281500 0.88319900 0.82193200 1.0 O O92 1 0.86383300 0.13345200 0.56700200 1.0 O O93 1 0.86654800 0.13616700 0.06700200 1.0 O O94 1 0.88730900 0.11209600 0.30534100 1.0 O O95 1 0.88790400 0.11269100 0.80534100 1.0 O O96 1 0.88581900 0.35499500 0.17788000 1.0 O O97 1 0.88660900 0.61144700 0.05644000 1.0 O O98 1 0.88539100 0.64375400 0.32205800 1.0 O O99 1 0.88801500 0.61050900 0.55647700 1.0 O O100 1 0.88540600 0.35727100 0.67856400 1.0 O O101 1 0.88319900 0.64281500 0.82193200 1.0 O O102 1 0.88681700 0.38948000 0.94373900 1.0 O O103 1 0.88762300 0.38801400 0.44391200 1.0 O O104 1 0.88665900 0.88665900 0.19474400 1.0 O O105 1 0.88719000 0.88719000 0.69434300 1.0 O O106 1 0.86597200 0.86597200 0.93291000 1.0 O O107 1 0.86599200 0.86599200 0.43202100 1.0