# generated using pymatgen data_CuH12(NO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58746400 _cell_length_b 12.08699800 _cell_length_c 25.88470400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH12(NO)6 _chemical_formula_sum 'Cu8 H96 N48 O48' _cell_volume 2373.87745981 _cell_formula_units_Z 8 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 Cu Cu0 1 0.50000000 0.51534000 0.40562600 1.0 Cu Cu1 1 0.50000000 0.48466000 0.59437400 1.0 Cu Cu2 1 0.00000000 0.01534000 0.09437400 1.0 Cu Cu3 1 0.00000000 0.98466000 0.90562600 1.0 Cu Cu4 1 0.50000000 0.58616500 0.11104300 1.0 Cu Cu5 1 0.50000000 0.41383500 0.88895700 1.0 Cu Cu6 1 0.00000000 0.08616500 0.38895700 1.0 Cu Cu7 1 0.00000000 0.91383500 0.61104300 1.0 H H8 1 0.74509600 0.53642100 0.31531400 1.0 H H9 1 0.74509600 0.46357900 0.68468600 1.0 H H10 1 0.75490400 0.03642100 0.18468600 1.0 H H11 1 0.75490400 0.96357900 0.81531400 1.0 H H12 1 0.25490400 0.46357900 0.68468600 1.0 H H13 1 0.25490400 0.53642100 0.31531400 1.0 H H14 1 0.24509600 0.96357900 0.81531400 1.0 H H15 1 0.24509600 0.03642100 0.18468600 1.0 H H16 1 0.89781300 0.28294300 0.38805500 1.0 H H17 1 0.89781300 0.71705700 0.61194500 1.0 H H18 1 0.60218700 0.78294300 0.11194500 1.0 H H19 1 0.60218700 0.21705700 0.88805500 1.0 H H20 1 0.10218700 0.71705700 0.61194500 1.0 H H21 1 0.10218700 0.28294300 0.38805500 1.0 H H22 1 0.39781300 0.21705700 0.88805500 1.0 H H23 1 0.39781300 0.78294300 0.11194500 1.0 H H24 1 0.39375800 0.28446600 0.28752400 1.0 H H25 1 0.39375800 0.71553400 0.71247600 1.0 H H26 1 0.10624200 0.78446600 0.21247600 1.0 H H27 1 0.10624200 0.21553400 0.78752400 1.0 H H28 1 0.60624200 0.71553400 0.71247600 1.0 H H29 1 0.60624200 0.28446600 0.28752400 1.0 H H30 1 0.89375800 0.21553400 0.78752400 1.0 H H31 1 0.89375800 0.78446600 0.21247600 1.0 H H32 1 0.80167300 0.53259500 0.44331000 1.0 H H33 1 0.80167300 0.46740500 0.55669000 1.0 H H34 1 0.69832700 0.03259500 0.05669000 1.0 H H35 1 0.69832700 0.96740500 0.94331000 1.0 H H36 1 0.19832700 0.46740500 0.55669000 1.0 H H37 1 0.19832700 0.53259500 0.44331000 1.0 H H38 1 0.30167300 0.96740500 0.94331000 1.0 H H39 1 0.30167300 0.03259500 0.05669000 1.0 H H40 1 0.89961100 0.76697200 0.36060400 1.0 H H41 1 0.89961100 0.23302800 0.63939600 1.0 H H42 1 0.60038900 0.26697200 0.13939600 1.0 H H43 1 0.60038900 0.73302800 0.86060400 1.0 H H44 1 0.10038900 0.23302800 0.63939600 1.0 H H45 1 0.10038900 0.76697200 0.36060400 1.0 H H46 1 0.39961100 0.73302800 0.86060400 1.0 H H47 1 0.39961100 0.26697200 0.13939600 1.0 H H48 1 0.67433800 0.63090200 0.46647500 1.0 H H49 1 0.67433800 0.36909800 0.53352500 1.0 H H50 1 0.82566200 0.13090200 0.03352500 1.0 H H51 1 0.82566200 0.86909800 0.96647500 1.0 H H52 1 0.32566200 0.36909800 0.53352500 1.0 H H53 1 0.32566200 0.63090200 0.46647500 1.0 H H54 1 0.17433800 0.86909800 0.96647500 1.0 H H55 1 0.17433800 0.13090200 0.03352500 1.0 H H56 1 0.69122100 0.54154900 0.08360700 1.0 H H57 1 0.69122100 0.45845100 0.91639300 1.0 H H58 1 0.80877900 0.04154900 0.41639300 1.0 H H59 1 0.80877900 0.95845100 0.58360700 1.0 H H60 1 0.30877900 0.45845100 0.91639300 1.0 H H61 1 0.30877900 0.54154900 0.08360700 1.0 H H62 1 0.19122100 0.95845100 0.58360700 1.0 H H63 1 0.19122100 0.04154900 0.41639300 1.0 H H64 1 0.89844400 0.43017400 0.12960100 1.0 H H65 1 0.89844400 0.56982600 0.87039900 1.0 H H66 1 0.60155600 0.93017400 0.37039900 1.0 H H67 1 0.60155600 0.06982600 0.62960100 1.0 H H68 1 0.10155600 0.56982600 0.87039900 1.0 H H69 1 0.10155600 0.43017400 0.12960100 1.0 H H70 1 0.39844400 0.06982600 0.62960100 1.0 H H71 1 0.39844400 0.93017400 0.37039900 1.0 H H72 1 0.81277900 0.80609900 0.87481900 1.0 H H73 1 0.81277900 0.19390100 0.12518100 1.0 H H74 1 0.68722100 0.30609900 0.62518100 1.0 H H75 1 0.68722100 0.69390100 0.37481900 1.0 H H76 1 0.18722100 0.19390100 0.12518100 1.0 H H77 1 0.18722100 0.80609900 0.87481900 1.0 H H78 1 0.31277900 0.69390100 0.37481900 1.0 H H79 1 0.31277900 0.30609900 0.62518100 1.0 H H80 1 0.72153300 0.56808900 0.11087500 1.0 H H81 1 0.72153300 0.43191100 0.88912500 1.0 H H82 1 0.77846700 0.06808900 0.38912500 1.0 H H83 1 0.77846700 0.93191100 0.61087500 1.0 H H84 1 0.27846700 0.43191100 0.88912500 1.0 H H85 1 0.27846700 0.56808900 0.11087500 1.0 H H86 1 0.22153300 0.93191100 0.61087500 1.0 H H87 1 0.22153300 0.06808900 0.38912500 1.0 H H88 1 0.69338600 0.74136000 0.39328300 1.0 H H89 1 0.69338600 0.25864000 0.60671700 1.0 H H90 1 0.80661400 0.24136000 0.10671700 1.0 H H91 1 0.80661400 0.75864000 0.89328300 1.0 H H92 1 0.30661400 0.25864000 0.60671700 1.0 H H93 1 0.30661400 0.74136000 0.39328300 1.0 H H94 1 0.19338600 0.75864000 0.89328300 1.0 H H95 1 0.19338600 0.24136000 0.10671700 1.0 H H96 1 0.94879700 0.60570500 0.18357100 1.0 H H97 1 0.94879700 0.39429500 0.81642900 1.0 H H98 1 0.55120300 0.10570500 0.31642900 1.0 H H99 1 0.55120300 0.89429500 0.68357100 1.0 H H100 1 0.05120300 0.39429500 0.81642900 1.0 H H101 1 0.05120300 0.60570500 0.18357100 1.0 H H102 1 0.44879700 0.89429500 0.68357100 1.0 H H103 1 0.44879700 0.10570500 0.31642900 1.0 N N104 1 0.64289900 0.51085000 0.33966400 1.0 N N105 1 0.64289900 0.48915000 0.66033600 1.0 N N106 1 0.85710100 0.01085000 0.16033600 1.0 N N107 1 0.85710100 0.98915000 0.83966400 1.0 N N108 1 0.35710100 0.48915000 0.66033600 1.0 N N109 1 0.35710100 0.51085000 0.33966400 1.0 N N110 1 0.14289900 0.98915000 0.83966400 1.0 N N111 1 0.14289900 0.01085000 0.16033600 1.0 N N112 1 0.67629800 0.54835700 0.45633600 1.0 N N113 1 0.67629800 0.45164300 0.54366400 1.0 N N114 1 0.82370200 0.04835700 0.04366400 1.0 N N115 1 0.82370200 0.95164300 0.95633600 1.0 N N116 1 0.32370200 0.45164300 0.54366400 1.0 N N117 1 0.32370200 0.54835700 0.45633600 1.0 N N118 1 0.17629800 0.95164300 0.95633600 1.0 N N119 1 0.17629800 0.04835700 0.04366400 1.0 N N120 1 0.65774700 0.05988100 0.25035600 1.0 N N121 1 0.65774700 0.94011900 0.74964400 1.0 N N122 1 0.84225300 0.55988100 0.24964400 1.0 N N123 1 0.84225300 0.44011900 0.75035600 1.0 N N124 1 0.34225300 0.94011900 0.74964400 1.0 N N125 1 0.34225300 0.05988100 0.25035600 1.0 N N126 1 0.15774700 0.44011900 0.75035600 1.0 N N127 1 0.15774700 0.55988100 0.24964400 1.0 N N128 1 0.66523900 0.44978500 0.00523700 1.0 N N129 1 0.66523900 0.55021500 0.99476300 1.0 N N130 1 0.83476100 0.94978500 0.49476300 1.0 N N131 1 0.83476100 0.05021500 0.50523700 1.0 N N132 1 0.33476100 0.55021500 0.99476300 1.0 N N133 1 0.33476100 0.44978500 0.00523700 1.0 N N134 1 0.16523900 0.05021500 0.50523700 1.0 N N135 1 0.16523900 0.94978500 0.49476300 1.0 N N136 1 0.50000000 0.77053300 0.28715800 1.0 N N137 1 0.50000000 0.22946700 0.71284200 1.0 N N138 1 0.00000000 0.27053300 0.21284200 1.0 N N139 1 0.00000000 0.72946700 0.78715800 1.0 N N140 1 0.50000000 0.23339800 0.43817700 1.0 N N141 1 0.50000000 0.76660200 0.56182300 1.0 N N142 1 0.00000000 0.73339800 0.06182300 1.0 N N143 1 0.00000000 0.26660200 0.93817700 1.0 N N144 1 0.50000000 0.30367900 0.21334800 1.0 N N145 1 0.50000000 0.69632100 0.78665200 1.0 N N146 1 0.00000000 0.80367900 0.28665200 1.0 N N147 1 0.00000000 0.19632100 0.71334800 1.0 N N148 1 0.50000000 0.82709500 0.02523800 1.0 N N149 1 0.50000000 0.17290500 0.97476200 1.0 N N150 1 0.00000000 0.32709500 0.47476200 1.0 N N151 1 0.00000000 0.67290500 0.52523800 1.0 O O152 1 0.50000000 0.53182400 0.30919300 1.0 O O153 1 0.50000000 0.46817600 0.69080700 1.0 O O154 1 0.00000000 0.03182400 0.19080700 1.0 O O155 1 0.00000000 0.96817600 0.80919300 1.0 O O156 1 0.50000000 0.88138800 0.37127200 1.0 O O157 1 0.50000000 0.11861200 0.62872800 1.0 O O158 1 0.00000000 0.38138800 0.12872800 1.0 O O159 1 0.00000000 0.61861200 0.87127200 1.0 O O160 1 0.50000000 0.82974500 0.25157000 1.0 O O161 1 0.50000000 0.17025500 0.74843000 1.0 O O162 1 0.00000000 0.32974500 0.24843000 1.0 O O163 1 0.00000000 0.67025500 0.75157000 1.0 O O164 1 0.50000000 0.33766400 0.44324500 1.0 O O165 1 0.50000000 0.66233600 0.55675500 1.0 O O166 1 0.00000000 0.83766400 0.05675500 1.0 O O167 1 0.00000000 0.16233600 0.94324500 1.0 O O168 1 0.50000000 0.19116900 0.39196200 1.0 O O169 1 0.50000000 0.80883100 0.60803800 1.0 O O170 1 0.00000000 0.69116900 0.10803800 1.0 O O171 1 0.00000000 0.30883100 0.89196200 1.0 O O172 1 0.50000000 0.17157400 0.47683300 1.0 O O173 1 0.50000000 0.82842600 0.52316700 1.0 O O174 1 0.00000000 0.67157400 0.02316700 1.0 O O175 1 0.00000000 0.32842600 0.97683300 1.0 O O176 1 0.50000000 0.27853700 0.11634800 1.0 O O177 1 0.50000000 0.72146300 0.88365200 1.0 O O178 1 0.00000000 0.77853700 0.38365200 1.0 O O179 1 0.00000000 0.22146300 0.61634800 1.0 O O180 1 0.50000000 0.05321800 0.23803400 1.0 O O181 1 0.50000000 0.94678200 0.76196600 1.0 O O182 1 0.00000000 0.55321800 0.26196600 1.0 O O183 1 0.00000000 0.44678200 0.73803400 1.0 O O184 1 0.50000000 0.31549800 0.27106300 1.0 O O185 1 0.50000000 0.68450200 0.72893700 1.0 O O186 1 0.00000000 0.81549800 0.22893700 1.0 O O187 1 0.00000000 0.18450200 0.77106300 1.0 O O188 1 0.50000000 0.75006100 0.12932600 1.0 O O189 1 0.50000000 0.24993900 0.87067400 1.0 O O190 1 0.00000000 0.25006100 0.37067400 1.0 O O191 1 0.00000000 0.74993900 0.62932600 1.0 O O192 1 0.50000000 0.60998400 0.98931900 1.0 O O193 1 0.50000000 0.39001600 0.01068100 1.0 O O194 1 0.00000000 0.10998400 0.51068100 1.0 O O195 1 0.00000000 0.89001600 0.48931900 1.0 O O196 1 0.50000000 0.92279000 0.03555400 1.0 O O197 1 0.50000000 0.07721000 0.96444600 1.0 O O198 1 0.00000000 0.42279000 0.46444600 1.0 O O199 1 0.00000000 0.57721000 0.53555400 1.0