# generated using pymatgen data_Fe3P8H26NO36 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.90011795 _cell_length_b 9.90011795 _cell_length_c 16.95250765 _cell_angle_alpha 88.96307732 _cell_angle_beta 88.96307732 _cell_angle_gamma 62.17942881 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3P8H26NO36 _chemical_formula_sum 'Fe6 P16 H52 N2 O72' _cell_volume 1469.17334866 _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 0.23454800 0.18032000 0.75638400 1.0 Fe Fe1 1 0.81968000 0.76545200 0.74361600 1.0 Fe Fe2 1 0.76545200 0.81968000 0.24361600 1.0 Fe Fe3 1 0.18032000 0.23454800 0.25638400 1.0 Fe Fe4 1 0.65300700 0.34699300 0.75000000 1.0 Fe Fe5 1 0.34699300 0.65300700 0.25000000 1.0 P P6 1 0.89299000 0.41994500 0.86916300 1.0 P P7 1 0.58005500 0.10701000 0.63083700 1.0 P P8 1 0.10701000 0.58005500 0.13083700 1.0 P P9 1 0.41994500 0.89299000 0.36916300 1.0 P P10 1 0.98299200 0.13194900 0.64755800 1.0 P P11 1 0.86805100 0.01700800 0.85244200 1.0 P P12 1 0.01700800 0.86805100 0.35244200 1.0 P P13 1 0.13194900 0.98299200 0.14755800 1.0 P P14 1 0.48852100 0.86841300 0.85030800 1.0 P P15 1 0.13158700 0.51147900 0.64969200 1.0 P P16 1 0.51147900 0.13158700 0.14969200 1.0 P P17 1 0.86841300 0.48852100 0.35030800 1.0 P P18 1 0.36645900 0.37094800 0.86900300 1.0 P P19 1 0.62905200 0.63354100 0.63099700 1.0 P P20 1 0.63354100 0.62905200 0.13099700 1.0 P P21 1 0.37094800 0.36645900 0.36900300 1.0 H H22 1 0.48599000 0.14960700 0.01939100 1.0 H H23 1 0.85039300 0.51401000 0.48060900 1.0 H H24 1 0.51401000 0.85039300 0.98060900 1.0 H H25 1 0.14960700 0.48599000 0.51939100 1.0 H H26 1 0.83790600 0.97678200 0.65118700 1.0 H H27 1 0.02321800 0.16209400 0.84881300 1.0 H H28 1 0.16209400 0.02321800 0.34881300 1.0 H H29 1 0.97678200 0.83790600 0.15118700 1.0 H H30 1 0.91272400 0.21507900 0.52037600 1.0 H H31 1 0.78492100 0.08727600 0.97962400 1.0 H H32 1 0.08727600 0.78492100 0.47962400 1.0 H H33 1 0.21507900 0.91272400 0.02037600 1.0 H H34 1 0.24805100 0.22047700 0.95588900 1.0 H H35 1 0.77952300 0.75194900 0.54411100 1.0 H H36 1 0.75194900 0.77952300 0.04411100 1.0 H H37 1 0.22047700 0.24805100 0.45588900 1.0 H H38 1 0.60337200 0.61027200 0.84416100 1.0 H H39 1 0.38972800 0.39662800 0.65583900 1.0 H H40 1 0.39662800 0.38972800 0.15583900 1.0 H H41 1 0.61027200 0.60337200 0.34416100 1.0 H H42 1 0.55843300 0.29437700 0.95715900 1.0 H H43 1 0.70562300 0.44156700 0.54284100 1.0 H H44 1 0.44156700 0.70562300 0.04284100 1.0 H H45 1 0.29437700 0.55843300 0.45715900 1.0 H H46 1 0.04506400 0.53523100 0.85558400 1.0 H H47 1 0.46476900 0.95493600 0.64441600 1.0 H H48 1 0.95493600 0.46476900 0.14441600 1.0 H H49 1 0.53523100 0.04506400 0.35558400 1.0 H H50 1 0.16452700 0.86084800 0.82378200 1.0 H H51 1 0.13915200 0.83547300 0.67621800 1.0 H H52 1 0.83547300 0.13915200 0.17621800 1.0 H H53 1 0.86084800 0.16452700 0.32378200 1.0 H H54 1 0.30782500 0.59901700 0.73243500 1.0 H H55 1 0.40098300 0.69217500 0.76756500 1.0 H H56 1 0.69217500 0.40098300 0.26756500 1.0 H H57 1 0.59901700 0.30782500 0.23243500 1.0 H H58 1 0.32309600 0.16619900 0.53078400 1.0 H H59 1 0.83380100 0.67690400 0.96921600 1.0 H H60 1 0.67690400 0.83380100 0.46921600 1.0 H H61 1 0.16619900 0.32309600 0.03078400 1.0 H H62 1 0.11251700 0.18834400 0.53249800 1.0 H H63 1 0.81165600 0.88748300 0.96750200 1.0 H H64 1 0.88748300 0.81165600 0.46750200 1.0 H H65 1 0.18834400 0.11251700 0.03249800 1.0 H H66 1 0.77791700 0.32329500 0.97368900 1.0 H H67 1 0.67670500 0.22208300 0.52631100 1.0 H H68 1 0.22208300 0.67670500 0.02631100 1.0 H H69 1 0.32329500 0.77791700 0.47368900 1.0 H H70 1 0.71685500 0.31007400 0.05701100 1.0 H H71 1 0.68992600 0.28314500 0.44298900 1.0 H H72 1 0.28314500 0.68992600 0.94298900 1.0 H H73 1 0.31007400 0.71685500 0.55701100 1.0 N N74 1 0.29598300 0.70401700 0.75000000 1.0 N N75 1 0.70401700 0.29598300 0.25000000 1.0 O O76 1 0.44846100 0.05830000 0.66473400 1.0 O O77 1 0.94170000 0.55153900 0.83526600 1.0 O O78 1 0.55153900 0.94170000 0.33526600 1.0 O O79 1 0.05830000 0.44846100 0.16473400 1.0 O O80 1 0.03700200 0.26157900 0.83219500 1.0 O O81 1 0.73842100 0.96299800 0.66780500 1.0 O O82 1 0.96299800 0.73842100 0.16780500 1.0 O O83 1 0.26157900 0.03700200 0.33219500 1.0 O O84 1 0.74635200 0.45748800 0.81912700 1.0 O O85 1 0.54251200 0.25364800 0.68087300 1.0 O O86 1 0.25364800 0.54251200 0.18087300 1.0 O O87 1 0.45748800 0.74635200 0.31912700 1.0 O O88 1 0.19702700 0.75008900 0.81445100 1.0 O O89 1 0.24991100 0.80297300 0.68554900 1.0 O O90 1 0.80297300 0.24991100 0.18554900 1.0 O O91 1 0.75008900 0.19702700 0.31445100 1.0 O O92 1 0.73789600 0.16293600 0.82072100 1.0 O O93 1 0.83706400 0.26210400 0.67927900 1.0 O O94 1 0.26210400 0.83706400 0.17927900 1.0 O O95 1 0.16293600 0.73789600 0.32072100 1.0 O O96 1 0.13015600 0.10479500 0.68525900 1.0 O O97 1 0.89520500 0.86984400 0.81474100 1.0 O O98 1 0.86984400 0.89520500 0.31474100 1.0 O O99 1 0.10479500 0.13015600 0.18525900 1.0 O O100 1 0.97146900 0.98538600 0.63431100 1.0 O O101 1 0.01461400 0.02853100 0.86568900 1.0 O O102 1 0.02853100 0.01461400 0.36568900 1.0 O O103 1 0.98538600 0.97146900 0.13431100 1.0 O O104 1 0.00249100 0.18992900 0.55587700 1.0 O O105 1 0.81007100 0.99750900 0.94412300 1.0 O O106 1 0.99750900 0.81007100 0.44412300 1.0 O O107 1 0.18992900 0.00249100 0.05587700 1.0 O O108 1 0.14529300 0.36594800 0.68755600 1.0 O O109 1 0.63405200 0.85470700 0.81244400 1.0 O O110 1 0.85470700 0.63405200 0.31244400 1.0 O O111 1 0.36594800 0.14529300 0.18755600 1.0 O O112 1 0.33992700 0.97157400 0.80848600 1.0 O O113 1 0.02842600 0.66007300 0.69151400 1.0 O O114 1 0.66007300 0.02842600 0.19151400 1.0 O O115 1 0.97157400 0.33992700 0.30848600 1.0 O O116 1 0.46704300 0.92869800 0.93788600 1.0 O O117 1 0.07130200 0.53295700 0.56211400 1.0 O O118 1 0.53295700 0.07130200 0.06211400 1.0 O O119 1 0.92869800 0.46704300 0.43788600 1.0 O O120 1 0.50035800 0.70279100 0.85749900 1.0 O O121 1 0.29720900 0.49964200 0.64250100 1.0 O O122 1 0.49964200 0.29720900 0.14250100 1.0 O O123 1 0.70279100 0.50035800 0.35749900 1.0 O O124 1 0.34097600 0.24805400 0.82607300 1.0 O O125 1 0.75194600 0.65902400 0.67392700 1.0 O O126 1 0.65902400 0.75194600 0.17392700 1.0 O O127 1 0.24805400 0.34097600 0.32607300 1.0 O O128 1 0.46255100 0.42816300 0.81946000 1.0 O O129 1 0.57183700 0.53744900 0.68054000 1.0 O O130 1 0.53744900 0.57183700 0.18054000 1.0 O O131 1 0.42816300 0.46255100 0.31946000 1.0 O O132 1 0.47009000 0.27681400 0.94417800 1.0 O O133 1 0.72318600 0.52991000 0.55582200 1.0 O O134 1 0.52991000 0.72318600 0.05582200 1.0 O O135 1 0.27681400 0.47009000 0.44417800 1.0 O O136 1 0.21641400 0.49457700 0.90059200 1.0 O O137 1 0.50542300 0.78358600 0.59940800 1.0 O O138 1 0.78358600 0.50542300 0.09940800 1.0 O O139 1 0.49457700 0.21641400 0.40059200 1.0 O O140 1 0.23465200 0.17876500 0.50049200 1.0 O O141 1 0.82123500 0.76534800 0.99950800 1.0 O O142 1 0.76534800 0.82123500 0.49950800 1.0 O O143 1 0.17876500 0.23465200 0.00049200 1.0 O O144 1 0.72524500 0.27361000 0.00259100 1.0 O O145 1 0.72639000 0.27475500 0.49740900 1.0 O O146 1 0.27475500 0.72639000 0.99740900 1.0 O O147 1 0.27361000 0.72524500 0.50259100 1.0