# generated using pymatgen data_MgH22SO15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62827121 _cell_length_b 6.70061703 _cell_length_c 17.19838774 _cell_angle_alpha 91.98746180 _cell_angle_beta 89.34329423 _cell_angle_gamma 117.16973091 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgH22SO15 _chemical_formula_sum 'Mg2 H44 S2 O30' _cell_volume 679.13978150 _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 Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0 Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0 H H2 1 0.54738018 0.76492188 0.04887193 1.0 H H3 1 0.45261982 0.23507812 0.95112807 1.0 H H4 1 0.56224045 0.81278971 0.95963337 1.0 H H5 1 0.43775955 0.18721029 0.04036663 1.0 H H6 1 0.11413237 0.40842913 0.07332275 1.0 H H7 1 0.88586763 0.59157087 0.92667725 1.0 H H8 1 0.84874820 0.26987583 0.07793008 1.0 H H9 1 0.15125180 0.73012417 0.92206992 1.0 H H10 1 0.04566130 0.96506109 0.15687864 1.0 H H11 1 0.95433870 0.03493891 0.84312136 1.0 H H12 1 0.13333806 0.80872500 0.11209597 1.0 H H13 1 0.86666194 0.19127500 0.88790403 1.0 H H14 1 0.30892881 0.12894442 0.38413972 1.0 H H15 1 0.69107119 0.87105558 0.61586028 1.0 H H16 1 0.08296068 0.09456076 0.34309107 1.0 H H17 1 0.91703932 0.90543924 0.65690893 1.0 H H18 1 0.77384711 0.25602889 0.52522406 1.0 H H19 1 0.22615289 0.74397111 0.47477594 1.0 H H20 1 0.70758140 0.13919680 0.44176565 1.0 H H21 1 0.29241860 0.86080320 0.55823435 1.0 H H22 1 0.79967699 0.66538183 0.39614247 1.0 H H23 1 0.20032301 0.33461817 0.60385753 1.0 H H24 1 0.59492861 0.68222029 0.43655934 1.0 H H25 1 0.40507139 0.31777971 0.56344066 1.0 H H26 1 0.28745913 0.59210708 0.35676087 1.0 H H27 1 0.71254087 0.40789292 0.64323913 1.0 H H28 1 0.24034872 0.42668502 0.42290027 1.0 H H29 1 0.75965128 0.57331498 0.57709973 1.0 H H30 1 0.55988122 0.12387670 0.15887929 1.0 H H31 1 0.44011878 0.87612330 0.84112071 1.0 H H32 1 0.58766301 0.36760067 0.14676690 1.0 H H33 1 0.41233699 0.63239933 0.85323310 1.0 H H34 1 0.53697123 0.04239807 0.31713038 1.0 H H35 1 0.46302877 0.95760193 0.68286962 1.0 H H36 1 0.66402724 0.29768737 0.34062377 1.0 H H37 1 0.33597276 0.70231263 0.65937623 1.0 H H38 1 0.74071951 0.58049628 0.26753223 1.0 H H39 1 0.25928049 0.41950372 0.73246777 1.0 H H40 1 0.97461593 0.57853244 0.28459554 1.0 H H41 1 0.02538407 0.42146756 0.71540446 1.0 H H42 1 0.06800809 0.25724540 0.24119366 1.0 H H43 1 0.93199191 0.74275460 0.75880634 1.0 H H44 1 0.83650038 0.03480312 0.23914843 1.0 H H45 1 0.16349962 0.96519688 0.76085157 1.0 S S46 1 0.40817809 0.68021158 0.20045415 1.0 S S47 1 0.59182191 0.31978842 0.79954585 1.0 O O48 1 0.65319136 0.82510426 0.00610160 1.0 O O49 1 0.34680864 0.17489574 0.99389840 1.0 O O50 1 0.98565147 0.27024420 0.05515392 1.0 O O51 1 0.01434853 0.72975580 0.94484608 1.0 O O52 1 0.04420505 0.88983733 0.10696245 1.0 O O53 1 0.95579495 0.11016267 0.89303755 1.0 O O54 1 0.15792096 0.12185098 0.39430385 1.0 O O55 1 0.84207904 0.87814902 0.60569615 1.0 O O56 1 0.80215614 0.15770875 0.48773045 1.0 O O57 1 0.19784386 0.84229125 0.51226955 1.0 O O58 1 0.75502578 0.71826801 0.44422763 1.0 O O59 1 0.24497422 0.28173199 0.55577237 1.0 O O60 1 0.31834488 0.67106565 0.12176057 1.0 O O61 1 0.68165512 0.32893435 0.87823943 1.0 O O62 1 0.21822038 0.56199377 0.25499145 1.0 O O63 1 0.78177962 0.43800623 0.74500855 1.0 O O64 1 0.53558452 0.91879761 0.22753481 1.0 O O65 1 0.46441548 0.08120239 0.77246519 1.0 O O66 1 0.56001932 0.57570388 0.19984688 1.0 O O67 1 0.43998068 0.42429612 0.80015312 1.0 O O68 1 0.30948987 0.58740667 0.41277988 1.0 O O69 1 0.69051013 0.41259333 0.58722012 1.0 O O70 1 0.60303351 0.24221339 0.12108780 1.0 O O71 1 0.39696649 0.75778661 0.87891220 1.0 O O72 1 0.56185170 0.14829493 0.36119209 1.0 O O73 1 0.43814830 0.85170507 0.63880791 1.0 O O74 1 0.82974509 0.55412001 0.30778178 1.0 O O75 1 0.17025491 0.44587999 0.69221822 1.0 O O76 1 0.00068696 0.09418520 0.24627068 1.0 O O77 1 0.99931304 0.90581480 0.75372932 1.0