data_image0 _chemical_formula_structural Mo16RuSe32 _chemical_formula_sum "Mo16 Ru1 Se32" _cell_length_a 13.278995151430669 _cell_length_b 13.278995151430669 _cell_length_c 18.33805895352641 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.00000000000001 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz '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 Mo Mo1 1.0 0.0023596246723303 0.0002877355961628999 0.5001790860736086 1.0000 Mo Mo2 1.0 0.7501493860183406 0.7502985237966479 0.5003241221447381 1.0000 Mo Mo3 1.0 0.7501492981753415 0.49985065593456507 0.5003240146369691 1.0000 Mo Mo4 1.0 0.7479282532374822 0.2476405842710087 0.5001791008876868 1.0000 Mo Mo5 1.0 0.7479282156693945 0.0002876738814281 0.5001790300070997 1.0000 Mo Mo6 1.0 0.4998857824173079 0.7501143499285006 0.4998543105220341 1.0000 Mo Mo7 1.0 0.49970150838554417 0.49985069089128165 0.5003240639496013 1.0000 Mo Mo8 1.0 0.4998856916932907 0.2497712643105229 0.49985425543265344 1.0000 Mo Mo9 1.0 0.25009701104217896 0.7501938273407965 0.5002047775187866 1.0000 Mo Mo10 1.0 0.24971239052806168 0.5020719115477893 0.5001789105462535 1.0000 Mo Mo11 1.0 0.2497122218973954 0.24764018571435986 0.5001789372177312 1.0000 Mo Mo12 1.0 0.2500969893123637 0.9999030578827963 0.5002047752429148 1.0000 Mo Mo13 1.0 0.4998062565119423 0.999903072813848 0.5002047348152227 1.0000 Mo Mo14 1.0 0.0023594236840992024 0.5020717795384924 0.5001791634171077 1.0000 Mo Mo15 1.0 0.9999993426027303 0.2500002600690705 0.5050897051100004 1.0000 Mo Mo16 1.0 0.00022881070079615155 0.7501143605586909 0.499854309577371 1.0000 Ru Ru1 1.0 0.9999997292898035 0.2500001492142326 0.658063697677297 1.0000 Se Se1 1.0 0.4162891737914867 0.3334717785833831 0.4088773470982188 1.0000 Se Se2 1.0 0.9172049368958045 0.8325736551891276 0.5910753642592201 1.0000 Se Se3 1.0 0.16693349392109846 0.0830665187057354 0.5919288075724037 1.0000 Se Se4 1.0 0.9165282674714222 0.5828173188180651 0.4088773548113813 1.0000 Se Se5 1.0 0.9172047959378827 0.584631168661248 0.5910752790962408 1.0000 Se Se6 1.0 0.1669376335874002 0.0830621264927751 0.40850560005047687 1.0000 Se Se7 1.0 0.918699073049177 0.3313011238418752 0.41200904137972116 1.0000 Se Se8 1.0 0.9097447133587049 0.3402552837254422 0.597015476233637 1.0000 Se Se9 1.0 0.4166792099754338 0.0833582275571533 0.40882589480269577 1.0000 Se Se10 1.0 0.9186993046384947 0.0873987830042417 0.4120091645865264 1.0000 Se Se11 1.0 0.9097456630296152 0.0694913496608977 0.59701416682731 1.0000 Se Se12 1.0 0.18050786203634198 0.3402538458835844 0.5970132689546472 1.0000 Se Se13 1.0 0.6671829306034676 0.8337108620414706 0.4088773932668054 1.0000 Se Se14 1.0 0.6653691420827164 0.8325738544702179 0.5910752853441379 1.0000 Se Se15 1.0 0.16260106295065738 0.3313004316702099 0.4120091304198262 1.0000 Se Se16 1.0 0.6666667925051178 0.583333345180873 0.40935441074684903 1.0000 Se Se17 1.0 0.666666763759859 0.5833331926541968 0.5913919049017259 1.0000 Se Se18 1.0 0.1666418603590371 0.8333208437885522 0.4088259420420782 1.0000 Se Se19 1.0 0.667182737051661 0.33347176696255504 0.4088772429952145 1.0000 Se Se20 1.0 0.665368832761624 0.3327951201192662 0.5910752411581339 1.0000 Se Se21 1.0 0.1669334860670856 0.5838667008064654 0.5919287470048149 1.0000 Se Se22 1.0 0.6661247487329429 0.0830622171722617 0.40850565080885054 1.0000 Se Se23 1.0 0.6661333623998158 0.0830665700622926 0.5919287239088022 1.0000 Se Se24 1.0 0.9165282356772263 0.833710824839057 0.4088774349611244 1.0000 Se Se25 1.0 0.4166792480308432 0.8333208403245552 0.4088259305973296 1.0000 Se Se26 1.0 0.4165559219237912 0.8334442843460432 0.5913113074395242 1.0000 Se Se27 1.0 0.1669376708690319 0.583875368050861 0.4085056749318334 1.0000 Se Se28 1.0 0.41628940770014117 0.5828173792367972 0.40887732020059286 1.0000 Se Se29 1.0 0.4174262627737789 0.5846309701972484 0.5910752254258641 1.0000 Se Se30 1.0 0.1668887193141399 0.8334442811438655 0.5913113259598167 1.0000 Se Se31 1.0 0.4174261864039966 0.3327950981882855 0.5910752306036038 1.0000 Se Se32 1.0 0.4165558978350578 0.08311145199794498 0.5913112853896438 1.0000