# generated using pymatgen data_MnCu4H14(SO9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.57137072 _cell_length_b 11.57137072 _cell_length_c 11.36423342 _cell_angle_alpha 80.22408905 _cell_angle_beta 80.22408905 _cell_angle_gamma 30.51783290 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCu4H14(SO9)2 _chemical_formula_sum 'Mn2 Cu8 H28 S4 O36' _cell_volume 760.63325616 _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 Mn Mn0 1 0.07278000 0.85250700 0.26614700 1.0 Mn Mn1 1 0.14749300 0.92722000 0.73385300 1.0 Cu Cu2 1 0.24194800 0.25626500 0.00156500 1.0 Cu Cu3 1 0.99488600 0.52944100 0.74501900 1.0 Cu Cu4 1 0.49603100 0.02954000 0.74738700 1.0 Cu Cu5 1 0.22786100 0.27455600 0.49758300 1.0 Cu Cu6 1 0.72544400 0.77213900 0.50241700 1.0 Cu Cu7 1 0.97046000 0.50396900 0.25261300 1.0 Cu Cu8 1 0.47055900 0.00511400 0.25498100 1.0 Cu Cu9 1 0.74373500 0.75805200 0.99843500 1.0 H H10 1 0.75857800 0.17153400 0.83838600 1.0 H H11 1 0.08308900 0.80653200 0.92799600 1.0 H H12 1 0.35390600 0.58013100 0.93249200 1.0 H H13 1 0.74630700 0.19059900 0.70088400 1.0 H H14 1 0.09140000 0.78816200 0.62174000 1.0 H H15 1 0.35705500 0.57127300 0.58607800 1.0 H H16 1 0.41234300 0.42342300 0.35073600 1.0 H H17 1 0.40877600 0.42497400 0.20705600 1.0 H H18 1 0.31784900 0.36665800 0.82137600 1.0 H H19 1 0.82563100 0.85809600 0.82812700 1.0 H H20 1 0.03926000 0.63811700 0.48835500 1.0 H H21 1 0.27674200 0.37309600 0.30143000 1.0 H H22 1 0.08698600 0.58200900 0.03644000 1.0 H H23 1 0.80244000 0.84203000 0.29354900 1.0 H H24 1 0.15797000 0.19756000 0.70645100 1.0 H H25 1 0.41799100 0.91301400 0.96356000 1.0 H H26 1 0.62690400 0.72325800 0.69857000 1.0 H H27 1 0.36188300 0.96074000 0.51164500 1.0 H H28 1 0.14190400 0.17436900 0.17187300 1.0 H H29 1 0.63334200 0.68215100 0.17862400 1.0 H H30 1 0.57502600 0.59122400 0.79294400 1.0 H H31 1 0.57657700 0.58765700 0.64926400 1.0 H H32 1 0.42872700 0.64294500 0.41392200 1.0 H H33 1 0.21183800 0.90860000 0.37826000 1.0 H H34 1 0.80940100 0.25369300 0.29911600 1.0 H H35 1 0.41986900 0.64609400 0.06750800 1.0 H H36 1 0.19346800 0.91691100 0.07200400 1.0 H H37 1 0.82846600 0.24142200 0.16161400 1.0 S S38 1 0.68954700 0.09915900 0.51870700 1.0 S S39 1 0.68098300 0.08807600 0.06145800 1.0 S S40 1 0.91192400 0.31901700 0.93854200 1.0 S S41 1 0.90084100 0.31045300 0.48129300 1.0 O O42 1 0.22303700 0.72552300 0.88845300 1.0 O O43 1 0.23724800 0.69658900 0.64079200 1.0 O O44 1 0.79356900 0.21668200 0.23729200 1.0 O O45 1 0.80518300 0.00319300 0.94103500 1.0 O O46 1 0.79366600 0.03386400 0.62880800 1.0 O O47 1 0.53025400 0.33211400 0.47426000 1.0 O O48 1 0.31134800 0.50100400 0.28301000 1.0 O O49 1 0.87680400 0.92781900 0.42572400 1.0 O O50 1 0.50851300 0.32974800 0.06676000 1.0 O O51 1 0.84864000 0.93976900 0.15703300 1.0 O O52 1 0.27979600 0.31658300 0.82748300 1.0 O O53 1 0.56422100 0.09273100 0.54725200 1.0 O O54 1 0.78920000 0.80688200 0.82654700 1.0 O O55 1 0.02345800 0.57199400 0.53418300 1.0 O O56 1 0.56523700 0.07055500 0.07558400 1.0 O O57 1 0.25254600 0.30735800 0.32188800 1.0 O O58 1 0.03483500 0.54582600 0.05467100 1.0 O O59 1 0.76173000 0.79427300 0.32415200 1.0 O O60 1 0.20572700 0.23827000 0.67584800 1.0 O O61 1 0.45417400 0.96516500 0.94532900 1.0 O O62 1 0.69264200 0.74745400 0.67811200 1.0 O O63 1 0.92944500 0.43476300 0.92441600 1.0 O O64 1 0.42800600 0.97654200 0.46581700 1.0 O O65 1 0.19311800 0.21080000 0.17345300 1.0 O O66 1 0.90726900 0.43577900 0.45274800 1.0 O O67 1 0.68341700 0.72020400 0.17251700 1.0 O O68 1 0.06023100 0.15136000 0.84296700 1.0 O O69 1 0.67025200 0.49148700 0.93324000 1.0 O O70 1 0.07218100 0.12319600 0.57427600 1.0 O O71 1 0.49899600 0.68865200 0.71699000 1.0 O O72 1 0.66788600 0.46974600 0.52574000 1.0 O O73 1 0.96613600 0.20633400 0.37119200 1.0 O O74 1 0.99680700 0.19481700 0.05896500 1.0 O O75 1 0.78331800 0.20643100 0.76270800 1.0 O O76 1 0.30341100 0.76275200 0.35920800 1.0 O O77 1 0.27447700 0.77696300 0.11154700 1.0