data_image0 _chemical_formula_structural Nb9PbS18 _chemical_formula_sum "Nb9 Pb1 S18" _cell_length_a 10.033338683688825 _cell_length_b 10.033338683688825 _cell_length_c 18.12443889341874 _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 Nb Nb1 1.0 0.9927712104065165 0.9957078930413356 0.49917910310356056 1.0000 Nb Nb2 1.0 0.6657960027457279 0.6679345039477627 0.5015667237569016 1.0000 Nb Nb3 1.0 0.6669073555744769 0.3332775352936544 0.499481277556248 1.0000 Nb Nb4 1.0 0.9995899488450365 0.334082565305177 0.49974350246652754 1.0000 Nb Nb5 1.0 0.6655977323710831 0.9976428812007512 0.5013844739438853 1.0000 Nb Nb6 1.0 0.3351292078838474 0.6677097368187291 0.5015488258818183 1.0000 Nb Nb7 1.0 0.9998990000436581 0.6658839489215405 0.49947927731644887 1.0000 Nb Nb8 1.0 0.33773118600994534 0.34047562959876587 0.49893720844181716 1.0000 Nb Nb9 1.0 0.3367424446958396 0.9966371163379409 0.4993188308935308 1.0000 Pb Pb1 1.0 0.22136788640426966 0.1154128502537648 0.7253862039661725 1.0000 S S1 1.0 0.5559321760402448 0.1116587717064213 0.5865924106577736 1.0000 S S2 1.0 0.8893409667044508 0.7770603620524407 0.5866464909699645 1.0000 S S3 1.0 0.22143288330160837 0.1103577060512587 0.5824938989322963 1.0000 S S4 1.0 0.8885475483759614 0.4439631490303332 0.413529147452769 1.0000 S S5 1.0 0.8880330612167229 0.4440442216813764 0.5857180486452553 1.0000 S S6 1.0 0.22201914182719706 0.1105742983727652 0.4161088858910196 1.0000 S S7 1.0 0.8890756335300044 0.1117642433916871 0.4141055615340637 1.0000 S S8 1.0 0.889476387142985 0.1121381738929428 0.5865532098890417 1.0000 S S9 1.0 0.2216782309516681 0.4435811031940116 0.5866056025031653 1.0000 S S10 1.0 0.5558676747376279 0.7778712883399628 0.4150728962977669 1.0000 S S11 1.0 0.5556302499226132 0.777719163961509 0.5869558075272673 1.0000 S S12 1.0 0.22148694825608817 0.443770040335818 0.4141102614484019 1.0000 S S13 1.0 0.5563545661739814 0.4445032993007046 0.4138382046794169 1.0000 S S14 1.0 0.889359401983135 0.7770844851699076 0.4140929014454967 1.0000 S S15 1.0 0.22190101378630608 0.7782058805098071 0.5862983930979313 1.0000 S S16 1.0 0.5564593351415843 0.110797606316444 0.4139606243132672 1.0000 S S17 1.0 0.2220729913209541 0.7775333122801895 0.4140857263471515 1.0000 S S18 1.0 0.5560220368286716 0.4437193448041274 0.5867583090118401 1.0000