# generated using pymatgen data_Sc5RuCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.76650641 _cell_length_b 11.76650641 _cell_length_c 22.53564206 _cell_angle_alpha 105.13322633 _cell_angle_beta 105.13322633 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5RuCl9 _chemical_formula_sum 'Sc40 Ru8 Cl72' _cell_volume 2899.64049655 _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 Sc Sc0 1 0.47875499 0.36274753 0.31175719 1.0 Sc Sc1 1 0.83300220 0.44900966 0.31175719 1.0 Sc Sc2 1 0.86274753 0.33300220 0.81175719 1.0 Sc Sc3 1 0.94900966 0.97875499 0.81175719 1.0 Sc Sc4 1 0.52124501 0.63725247 0.68824281 1.0 Sc Sc5 1 0.16699780 0.55099034 0.68824281 1.0 Sc Sc6 1 0.13725247 0.66699780 0.18824281 1.0 Sc Sc7 1 0.05099034 0.02124501 0.18824281 1.0 Sc Sc8 1 0.10447323 0.59000195 0.32367383 1.0 Sc Sc9 1 0.21920060 0.23367187 0.32367383 1.0 Sc Sc10 1 0.09000195 0.71920060 0.82367383 1.0 Sc Sc11 1 0.73367187 0.60447323 0.82367383 1.0 Sc Sc12 1 0.89552677 0.40999805 0.67632617 1.0 Sc Sc13 1 0.78079940 0.76632813 0.67632617 1.0 Sc Sc14 1 0.90999805 0.28079940 0.17632617 1.0 Sc Sc15 1 0.26632813 0.39552677 0.17632617 1.0 Sc Sc16 1 0.39511508 0.63239915 0.30955084 1.0 Sc Sc17 1 0.91443576 0.17715169 0.30955084 1.0 Sc Sc18 1 0.13239915 0.41443576 0.80955084 1.0 Sc Sc19 1 0.67715169 0.89511508 0.80955084 1.0 Sc Sc20 1 0.60488492 0.36760085 0.69044916 1.0 Sc Sc21 1 0.08556424 0.82284831 0.69044916 1.0 Sc Sc22 1 0.86760085 0.58556424 0.19044916 1.0 Sc Sc23 1 0.32284831 0.10488492 0.19044916 1.0 Sc Sc24 1 0.35485851 0.50828370 0.42238851 1.0 Sc Sc25 1 0.06753000 0.41410481 0.42238851 1.0 Sc Sc26 1 0.00828370 0.56753000 0.92238851 1.0 Sc Sc27 1 0.91410481 0.85485851 0.92238851 1.0 Sc Sc28 1 0.64514149 0.49171630 0.57761149 1.0 Sc Sc29 1 0.93247000 0.58589519 0.57761149 1.0 Sc Sc30 1 0.99171630 0.43247000 0.07761149 1.0 Sc Sc31 1 0.08589519 0.14514149 0.07761149 1.0 Sc Sc32 1 0.56717784 0.91781165 0.43446150 1.0 Sc Sc33 1 0.86728365 0.01664985 0.43446150 1.0 Sc Sc34 1 0.41781165 0.36728365 0.93446150 1.0 Sc Sc35 1 0.51664985 0.06717784 0.93446150 1.0 Sc Sc36 1 0.43282216 0.08218835 0.56553850 1.0 Sc Sc37 1 0.13271635 0.98335015 0.56553850 1.0 Sc Sc38 1 0.58218835 0.63271635 0.06553850 1.0 Sc Sc39 1 0.48335015 0.93282216 0.06553850 1.0 Ru Ru40 1 0.27235888 0.44044646 0.30105302 1.0 Ru Ru41 1 0.02869415 0.36060656 0.30105302 1.0 Ru Ru42 1 0.94044646 0.52869415 0.80105302 1.0 Ru Ru43 1 0.86060656 0.77235888 0.80105302 1.0 Ru Ru44 1 0.72764112 0.55955354 0.69894698 1.0 Ru Ru45 1 0.97130585 0.63939344 0.69894698 1.0 Ru Ru46 1 0.05955354 0.47130585 0.19894698 1.0 Ru Ru47 1 0.13939344 0.22764112 0.19894698 1.0 Cl Cl48 1 0.45713760 0.28245712 0.18983128 1.0 Cl Cl49 1 0.73269368 0.40737416 0.18983128 1.0 Cl Cl50 1 0.78245712 0.23269368 0.68983128 1.0 Cl Cl51 1 0.90737416 0.95713760 0.68983128 1.0 Cl Cl52 1 0.54286240 0.71754288 0.81016872 1.0 Cl Cl53 1 0.26730632 0.59262584 0.81016872 1.0 Cl Cl54 1 0.21754288 0.76730632 0.31016872 1.0 Cl Cl55 1 0.09262584 0.04286240 0.31016872 1.0 Cl Cl56 1 0.17866052 0.62091067 0.44866908 1.0 Cl Cl57 1 0.27000856 0.32775841 0.44866908 1.0 Cl Cl58 1 0.12091067 0.77000856 0.94866908 1.0 Cl Cl59 1 0.82775841 0.67866052 0.94866908 1.0 Cl Cl60 1 0.82133948 0.37908933 0.55133092 1.0 Cl Cl61 1 0.72999144 0.67224159 0.55133092 1.0 Cl Cl62 1 0.87908933 0.22999144 0.05133092 1.0 Cl Cl63 1 0.17224159 0.32133948 0.05133092 1.0 Cl Cl64 1 0.55191356 0.41650831 0.43649520 1.0 Cl Cl65 1 0.88458164 0.51998690 0.43649520 1.0 Cl Cl66 1 0.91650831 0.38458164 0.93649520 1.0 Cl Cl67 1 0.01998690 0.05191356 0.93649520 1.0 Cl Cl68 1 0.44808644 0.58349169 0.56350480 1.0 Cl Cl69 1 0.11541836 0.48001310 0.56350480 1.0 Cl Cl70 1 0.08349169 0.61541836 0.06350480 1.0 Cl Cl71 1 0.98001310 0.94808644 0.06350480 1.0 Cl Cl72 1 0.42215964 0.14908927 0.31210135 1.0 Cl Cl73 1 0.88994171 0.66301209 0.31210135 1.0 Cl Cl74 1 0.64908927 0.38994171 0.81210135 1.0 Cl Cl75 1 0.16301209 0.92215964 0.81210135 1.0 Cl Cl76 1 0.57784036 0.85091073 0.68789865 1.0 Cl Cl77 1 0.11005829 0.33698791 0.68789865 1.0 Cl Cl78 1 0.35091073 0.61005829 0.18789865 1.0 Cl Cl79 1 0.83698791 0.07784036 0.18789865 1.0 Cl Cl80 1 0.50651915 0.84094506 0.31993310 1.0 Cl Cl81 1 0.81341395 0.97898804 0.31993310 1.0 Cl Cl82 1 0.34094506 0.31341395 0.81993310 1.0 Cl Cl83 1 0.47898804 0.00651915 0.81993310 1.0 Cl Cl84 1 0.49348085 0.15905494 0.68006690 1.0 Cl Cl85 1 0.18658605 0.02101196 0.68006690 1.0 Cl Cl86 1 0.65905494 0.68658605 0.18006690 1.0 Cl Cl87 1 0.52101196 0.99348085 0.18006690 1.0 Cl Cl88 1 0.46445694 0.71559001 0.43303842 1.0 Cl Cl89 1 0.96858149 0.21744842 0.43303842 1.0 Cl Cl90 1 0.21559001 0.46858149 0.93303842 1.0 Cl Cl91 1 0.71744842 0.96445694 0.93303842 1.0 Cl Cl92 1 0.53554306 0.28440999 0.56696158 1.0 Cl Cl93 1 0.03141851 0.78255158 0.56696158 1.0 Cl Cl94 1 0.78440999 0.53141851 0.06696158 1.0 Cl Cl95 1 0.28255158 0.03554306 0.06696158 1.0 Cl Cl96 1 0.59904644 0.54403947 0.31482296 1.0 Cl Cl97 1 0.71577652 0.27078349 0.31482296 1.0 Cl Cl98 1 0.04403947 0.21577652 0.81482296 1.0 Cl Cl99 1 0.77078349 0.09904644 0.81482296 1.0 Cl Cl100 1 0.40095356 0.45596053 0.68517704 1.0 Cl Cl101 1 0.28422348 0.72921651 0.68517704 1.0 Cl Cl102 1 0.95596053 0.78422348 0.18517704 1.0 Cl Cl103 1 0.22921651 0.90095356 0.18517704 1.0 Cl Cl104 1 0.38701716 0.02628941 0.44371511 1.0 Cl Cl105 1 0.05669795 0.91742569 0.44371511 1.0 Cl Cl106 1 0.52628941 0.55669795 0.94371511 1.0 Cl Cl107 1 0.41742569 0.88701716 0.94371511 1.0 Cl Cl108 1 0.61298284 0.97371059 0.55628489 1.0 Cl Cl109 1 0.94330205 0.08257431 0.55628489 1.0 Cl Cl110 1 0.47371059 0.44330205 0.05628489 1.0 Cl Cl111 1 0.58257431 0.11298284 0.05628489 1.0 Cl Cl112 1 0.76518946 0.83548717 0.44036456 1.0 Cl Cl113 1 0.67517510 0.10487739 0.44036456 1.0 Cl Cl114 1 0.33548717 0.17517510 0.94036456 1.0 Cl Cl115 1 0.60487739 0.26518946 0.94036456 1.0 Cl Cl116 1 0.23481054 0.16451283 0.55963544 1.0 Cl Cl117 1 0.32482490 0.89512261 0.55963544 1.0 Cl Cl118 1 0.66451283 0.82482490 0.05963544 1.0 Cl Cl119 1 0.39512261 0.73481054 0.05963544 1.0