data_image0 _chemical_formula_structural Ba12Fe4S20 _chemical_formula_sum "Ba12 Fe4 S20" _cell_length_a 11.868369 _cell_length_b 9.587857 _cell_length_c 8.50203 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _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 Ba Ba1 1.0 0.479484586298252 0.749999713178868 0.104994924741503 1.0000 Ba Ba2 1.0 0.020515034542657 0.24999955673097798 0.604995512836346 1.0000 Ba Ba3 1.0 0.979485049714919 0.749999713178868 0.395004487163654 1.0000 Ba Ba4 1.0 0.520514655383566 0.24999955673097798 0.895005075258497 1.0000 Ba Ba5 1.0 0.18108722436924604 0.0189781720774517 0.0752926065892499 1.0000 Ba Ba6 1.0 0.318913239047421 0.981022140818329 0.575293194684093 1.0000 Ba Ba7 1.0 0.681087687785912 0.48102198437043897 0.42470680531590704 1.0000 Ba Ba8 1.0 0.818912017312573 0.518978328525342 0.92470739341075 1.0000 Ba Ba9 1.0 0.818912017312573 0.981022140818329 0.92470739341075 1.0000 Ba Ba10 1.0 0.681087687785912 0.0189781720774517 0.42470680531590704 1.0000 Ba Ba11 1.0 0.318913239047421 0.518978328525342 0.575293194684093 1.0000 Ba Ba12 1.0 0.18108722436924604 0.48102198437043897 0.0752926065892499 1.0000 Fe Fe1 1.0 0.0960662749869001 0.749999713178868 0.804427883693659 1.0000 Fe Fe2 1.0 0.403933345854009 0.24999955673097798 0.304427295598816 1.0000 Fe Fe3 1.0 0.5960667384035672 0.749999713178868 0.695572704401184 1.0000 Fe Fe4 1.0 0.9039329666949181 0.24999955673097798 0.195572116306341 1.0000 S S1 1.0 0.00777107621106152 0.749999713178868 0.0170571028330881 1.0000 S S2 1.0 0.49222854462984805 0.24999955673097798 0.517056514738245 1.0000 S S3 1.0 0.5077706970519711 0.749999713178868 0.48294348526175507 1.0000 S S4 1.0 0.9922290080465141 0.24999955673097798 0.9829428971669121 1.0000 S S5 1.0 0.44672439827241606 0.439647775305785 0.194128931561051 1.0000 S S6 1.0 0.0532760651442502 0.560352537589995 0.694128343466208 1.0000 S S7 1.0 0.946724861689083 0.060351338156169804 0.305870480344106 1.0000 S S8 1.0 0.553275685985159 0.9396479317536749 0.805871068438949 1.0000 S S9 1.0 0.553275685985159 0.560352537589995 0.805871068438949 1.0000 S S10 1.0 0.946724861689083 0.439647775305785 0.305870480344106 1.0000 S S11 1.0 0.0532760651442502 0.9396479317536749 0.694128343466208 1.0000 S S12 1.0 0.44672439827241606 0.060351338156169804 0.194128931561051 1.0000 S S13 1.0 0.27061174117522 0.749999713178868 0.851615437724873 1.0000 S S14 1.0 0.22938872224144702 0.24999955673097798 0.351616025819716 1.0000 S S15 1.0 0.7706122045918861 0.749999713178868 0.648383974180284 1.0000 S S16 1.0 0.729388343082356 0.24999955673097798 0.148384562275127 1.0000 S S17 1.0 0.23849443845232704 0.749999713178868 0.316571454111548 1.0000 S S18 1.0 0.26150602496434 0.24999955673097798 0.816572042206391 1.0000 S S19 1.0 0.7384940592932361 0.749999713178868 0.183427957793609 1.0000 S S20 1.0 0.761506488381007 0.24999955673097798 0.6834285458884531 1.0000