data_image0 _chemical_formula_structural NbS2NbS2NbS2NbS2NbS2NbS2Nb2 _chemical_formula_sum "Nb8 S12" _cell_length_a 5.72260945507937 _cell_length_b 5.722135085541081 _cell_length_c 27.245434326578152 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.9898686948948 _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 Nb Nb1 1.0 0.6666836752789888 0.333315443254262 0.37992268120689704 1.0000 S S1 1.0 0.3428438356850878 0.3333114840360669 0.44068778078855336 1.0000 S S2 1.0 0.32997133476300317 0.33331756094786247 0.32299754977351647 1.0000 Nb Nb2 1.0 0.6666494060570887 0.3332793263956103 0.6200883934347561 1.0000 S S3 1.0 0.6666578365557497 0.657120220331737 0.5593228152407992 1.0000 S S4 1.0 0.6666506290001115 0.6699925625717283 0.6770148803245979 1.0000 Nb Nb3 1.0 1.716088130423596e-05 0.9999902489062834 0.3807538608360619 1.0000 S S5 1.0 0.6666799921622538 0.009476728758898777 0.4406894761184735 1.0000 S S6 1.0 0.6666846736907196 0.9966033403495389 0.3229968090989595 1.0000 Nb Nb4 1.0 0.9999774751684073 0.9999417860955174 0.6192585699961205 1.0000 S S7 1.0 0.9904909670561038 0.33328755198788135 0.5593237651247207 1.0000 S S8 1.0 0.003365693393327832 0.33328226959555635 0.6770149786897027 1.0000 Nb Nb5 1.0 0.3333615891915682 0.6666527850581924 0.38075366080254675 1.0000 S S9 1.0 0.9905198629507845 0.657151422715118 0.4406846253974897 1.0000 S S10 1.0 0.003403927268395571 0.6700354539513943 0.3229982074983956 1.0000 Nb Nb6 1.0 0.33332047256749886 0.6666096378378521 0.619258629822658 1.0000 S S11 1.0 0.34281639860362806 0.009446960282348453 0.5593278839799628 1.0000 S S12 1.0 0.3299285191878438 0.9965590346907283 0.6770131659089113 1.0000 Nb Nb7 1.0 0.33332086009659345 0.6666350144884348 0.5000057131300994 1.0000 Nb Nb8 1.0 1.5782878895215052e-05 0.9999622310225774 0.5000058074578305 1.0000