# generated using pymatgen data_Ba13Ru10BrO36 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.70460006 _cell_length_b 11.70460006 _cell_length_c 20.41674407 _cell_angle_alpha 81.93305780 _cell_angle_beta 81.93305780 _cell_angle_gamma 60.05118338 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba13Ru10BrO36 _chemical_formula_sum 'Ba26 Ru20 Br2 O72' _cell_volume 2391.51581743 _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 Ba Ba0 1 0.34418500 0.34418500 0.43519600 1.0 Ba Ba1 1 0.38083400 0.38083400 0.21453300 1.0 Ba Ba2 1 0.47058500 0.47058500 0.68068700 1.0 Ba Ba3 1 0.84402900 0.34428900 0.43537600 1.0 Ba Ba4 1 0.34428900 0.84402900 0.43537600 1.0 Ba Ba5 1 0.52941500 0.52941500 0.31931300 1.0 Ba Ba6 1 0.87795500 0.38391200 0.21993500 1.0 Ba Ba7 1 0.38391200 0.87795500 0.21993500 1.0 Ba Ba8 1 0.61916600 0.61916600 0.78546700 1.0 Ba Ba9 1 0.47014700 0.96838700 0.68063400 1.0 Ba Ba10 1 0.96838700 0.47014700 0.68063400 1.0 Ba Ba11 1 0.65581500 0.65581500 0.56480400 1.0 Ba Ba12 1 0.84413400 0.84413400 0.43503900 1.0 Ba Ba13 1 0.52985300 0.03161300 0.31936600 1.0 Ba Ba14 1 0.03161300 0.52985300 0.31936600 1.0 Ba Ba15 1 0.87789100 0.87789100 0.21652700 1.0 Ba Ba16 1 0.94163900 0.94163900 0.89177800 1.0 Ba Ba17 1 0.61608800 0.12204500 0.78006500 1.0 Ba Ba18 1 0.12204500 0.61608800 0.78006500 1.0 Ba Ba19 1 0.97015400 0.97015400 0.68056700 1.0 Ba Ba20 1 0.15597100 0.65571100 0.56462400 1.0 Ba Ba21 1 0.65571100 0.15597100 0.56462400 1.0 Ba Ba22 1 0.02984600 0.02984600 0.31943300 1.0 Ba Ba23 1 0.05836100 0.05836100 0.10822200 1.0 Ba Ba24 1 0.12210900 0.12210900 0.78347300 1.0 Ba Ba25 1 0.15586600 0.15586600 0.56496100 1.0 Ru Ru26 1 0.29171100 0.29171100 0.74926400 1.0 Ru Ru27 1 0.31516500 0.31516500 0.60943900 1.0 Ru Ru28 1 0.29273100 0.79085100 0.74892000 1.0 Ru Ru29 1 0.79085100 0.29273100 0.74892000 1.0 Ru Ru30 1 0.31441900 0.81508400 0.60992200 1.0 Ru Ru31 1 0.81508400 0.31441900 0.60992200 1.0 Ru Ru32 1 0.50000000 0.50000000 0.50000000 1.0 Ru Ru33 1 0.79179700 0.79179700 0.74945100 1.0 Ru Ru34 1 0.81533300 0.81533300 0.61012700 1.0 Ru Ru35 1 0.00000000 0.50000000 0.50000000 1.0 Ru Ru36 1 0.50000000 0.00000000 0.50000000 1.0 Ru Ru37 1 0.68483500 0.68483500 0.39056100 1.0 Ru Ru38 1 0.70828900 0.70828900 0.25073600 1.0 Ru Ru39 1 0.00000000 0.00000000 0.50000000 1.0 Ru Ru40 1 0.68558100 0.18491600 0.39007800 1.0 Ru Ru41 1 0.18491600 0.68558100 0.39007800 1.0 Ru Ru42 1 0.70726900 0.20914900 0.25108000 1.0 Ru Ru43 1 0.20914900 0.70726900 0.25108000 1.0 Ru Ru44 1 0.18466700 0.18466700 0.38987300 1.0 Ru Ru45 1 0.20820300 0.20820300 0.25054900 1.0 Br Br46 1 0.91028400 0.91028400 0.05702400 1.0 Br Br47 1 0.08971600 0.08971600 0.94297600 1.0 O O48 1 0.54484400 0.27152200 0.32525400 1.0 O O49 1 0.27152200 0.54484400 0.32525400 1.0 O O50 1 0.27106100 0.27106100 0.32527200 1.0 O O51 1 0.36362400 0.62337400 0.79148100 1.0 O O52 1 0.62337400 0.36362400 0.79148100 1.0 O O53 1 0.36574100 0.36574100 0.79139700 1.0 O O54 1 0.65511700 0.40849000 0.55642800 1.0 O O55 1 0.40849000 0.65511700 0.55642800 1.0 O O56 1 0.40841300 0.40841300 0.55608800 1.0 O O57 1 0.59158700 0.59158700 0.44391200 1.0 O O58 1 0.59151000 0.34488300 0.44357200 1.0 O O59 1 0.34488300 0.59151000 0.44357200 1.0 O O60 1 0.54567700 0.77024200 0.32582100 1.0 O O61 1 0.04377100 0.27040800 0.32553500 1.0 O O62 1 0.27040800 0.04377100 0.32553500 1.0 O O63 1 0.77024200 0.54567700 0.32582100 1.0 O O64 1 0.27082300 0.77279200 0.32580200 1.0 O O65 1 0.77279200 0.27082300 0.32580200 1.0 O O66 1 0.63425900 0.63425900 0.20860300 1.0 O O67 1 0.37662600 0.63637600 0.20851900 1.0 O O68 1 0.63637600 0.37662600 0.20851900 1.0 O O69 1 0.36815300 0.12316100 0.79036600 1.0 O O70 1 0.62358000 0.86702600 0.79149600 1.0 O O71 1 0.86702600 0.62358000 0.79149600 1.0 O O72 1 0.12316100 0.36815300 0.79036600 1.0 O O73 1 0.86565500 0.36566900 0.79077100 1.0 O O74 1 0.36566900 0.86565500 0.79077100 1.0 O O75 1 0.72893900 0.72893900 0.67472800 1.0 O O76 1 0.72847800 0.45515600 0.67474600 1.0 O O77 1 0.45515600 0.72847800 0.67474600 1.0 O O78 1 0.40841400 0.15531900 0.55612200 1.0 O O79 1 0.65543500 0.90809600 0.55661000 1.0 O O80 1 0.90809600 0.65543500 0.55661000 1.0 O O81 1 0.15531900 0.40841400 0.55612200 1.0 O O82 1 0.40836800 0.90814800 0.55652500 1.0 O O83 1 0.90814800 0.40836800 0.55652500 1.0 O O84 1 0.59163200 0.09185200 0.44347500 1.0 O O85 1 0.09185200 0.59163200 0.44347500 1.0 O O86 1 0.34456500 0.09190400 0.44339000 1.0 O O87 1 0.59158600 0.84468100 0.44387800 1.0 O O88 1 0.09190400 0.34456500 0.44339000 1.0 O O89 1 0.84468100 0.59158600 0.44387800 1.0 O O90 1 0.04461500 0.77262200 0.32573500 1.0 O O91 1 0.77262200 0.04461500 0.32573500 1.0 O O92 1 0.77054700 0.77054700 0.32614500 1.0 O O93 1 0.63433100 0.13434500 0.20922900 1.0 O O94 1 0.13434500 0.63433100 0.20922900 1.0 O O95 1 0.37642000 0.13297400 0.20850400 1.0 O O96 1 0.13297400 0.37642000 0.20850400 1.0 O O97 1 0.63184700 0.87683900 0.20963400 1.0 O O98 1 0.87683900 0.63184700 0.20963400 1.0 O O99 1 0.86197100 0.12202200 0.79698100 1.0 O O100 1 0.12202200 0.86197100 0.79698100 1.0 O O101 1 0.86467300 0.86467300 0.79831600 1.0 O O102 1 0.72917700 0.22720800 0.67419800 1.0 O O103 1 0.22720800 0.72917700 0.67419800 1.0 O O104 1 0.72959200 0.95622900 0.67446500 1.0 O O105 1 0.45432300 0.22975800 0.67417900 1.0 O O106 1 0.95622900 0.72959200 0.67446500 1.0 O O107 1 0.22975800 0.45432300 0.67417900 1.0 O O108 1 0.90820900 0.15546400 0.55625100 1.0 O O109 1 0.15546400 0.90820900 0.55625100 1.0 O O110 1 0.90811500 0.90811500 0.55634400 1.0 O O111 1 0.09188500 0.09188500 0.44365600 1.0 O O112 1 0.84453600 0.09179100 0.44374900 1.0 O O113 1 0.09179100 0.84453600 0.44374900 1.0 O O114 1 0.13532700 0.13532700 0.20168400 1.0 O O115 1 0.87797800 0.13802900 0.20301900 1.0 O O116 1 0.13802900 0.87797800 0.20301900 1.0 O O117 1 0.22945300 0.22945300 0.67385500 1.0 O O118 1 0.95538500 0.22737800 0.67426500 1.0 O O119 1 0.22737800 0.95538500 0.67426500 1.0