data_image0 _chemical_formula_structural Mo16S32Y _chemical_formula_sum "Mo16 S32 Y1" _cell_length_a 12.73626585873837 _cell_length_b 12.736265858738369 _cell_length_c 18.12711264635152 _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 0.9158850638695063 0.9596912114937014 0.49614227738546324 1.0000 Mo Mo2 1.0 0.7478115370377043 0.7321941706630347 0.5008195069950019 1.0000 Mo Mo3 1.0 0.7505968558618702 0.4997227672621979 0.5000238306639445 1.0000 Mo Mo4 1.0 0.7508099260396328 0.2510815361261412 0.5000068394337124 1.0000 Mo Mo5 1.0 0.7469600005141305 0.0153470986296484 0.5015455791264519 1.0000 Mo Mo6 1.0 0.5001658990739911 0.7516529239060634 0.5001730360095709 1.0000 Mo Mo7 1.0 0.5170709204781165 0.5031018721043201 0.4995795034747492 1.0000 Mo Mo8 1.0 0.5024920510780863 0.2515260757684886 0.500199419166033 1.0000 Mo Mo9 1.0 0.23702016908116824 0.7332742040672878 0.49987539660579333 1.0000 Mo Mo10 1.0 0.2355428179219722 0.5027100873915967 0.4989695605128418 1.0000 Mo Mo11 1.0 0.2886982958372519 0.3306270637449697 0.5026091040825746 1.0000 Mo Mo12 1.0 0.2860113517435769 0.9658210075005993 0.5000999535071139 1.0000 Mo Mo13 1.0 0.5163471598494298 0.013744311118188302 0.5001403540176254 1.0000 Mo Mo14 1.0 0.9997479064375698 0.49958702761702833 0.4999397318256333 1.0000 Mo Mo15 1.0 0.9996846951639224 0.7469968187358971 0.5000290549613162 1.0000 Mo Mo16 1.0 0.9988213381615257 0.2517534371048884 0.4998804682714153 1.0000 S S1 1.0 0.15829309988168314 0.3315734972305465 0.4091201786254953 1.0000 S S2 1.0 0.6690352721855343 0.8342257533338607 0.5835537983694118 1.0000 S S3 1.0 0.673687657068501 0.8377391108448808 0.4193119887877917 1.0000 S S4 1.0 0.1569363533053398 0.3325424909693557 0.592703877991313 1.0000 S S5 1.0 0.9154907291265308 0.09153542862294511 0.5897139352319785 1.0000 S S6 1.0 0.9163696685739153 0.0934327423540316 0.4073805731748896 1.0000 S S7 1.0 0.9158640291528694 0.3343813888135331 0.5857048030272577 1.0000 S S8 1.0 0.9159911495306003 0.3345208906013933 0.41415111696723655 1.0000 S S9 1.0 0.1645485766778633 0.0832330162175759 0.3043825722186879 1.0000 S S10 1.0 0.9156990573896949 0.5808721709038979 0.5858989624947805 1.0000 S S11 1.0 0.9154612378446805 0.5803625329081012 0.4142191136219449 1.0000 S S12 1.0 0.16604583242896803 0.0824483608918333 0.6928633408026764 1.0000 S S13 1.0 0.9153110764765138 0.8255349290874316 0.5893968504627343 1.0000 S S14 1.0 0.6705928660931324 0.5806330023098999 0.4075859299474175 1.0000 S S15 1.0 0.6689903421362315 0.5789050275519642 0.5924856636045434 1.0000 S S16 1.0 0.4293842662792747 0.0921591354226931 0.5905320927976128 1.0000 S S17 1.0 0.6689643426462023 0.3347100569518844 0.414289843264311 1.0000 S S18 1.0 0.4288679190353123 0.0918549956370312 0.4096517462370448 1.0000 S S19 1.0 0.15907053413709044 0.8214788910009079 0.5908023561538508 1.0000 S S20 1.0 0.4244743401683951 0.3338248091725807 0.5915331739414991 1.0000 S S21 1.0 0.4261132441203443 0.3369470502203119 0.4102862194112771 1.0000 S S22 1.0 0.4143151590052805 0.5796176445036909 0.581394283610954 1.0000 S S23 1.0 0.41678565130503104 0.5826831579885694 0.4168578448269038 1.0000 S S24 1.0 0.15947863034184478 0.8206706885783357 0.4096166628799885 1.0000 S S25 1.0 0.1608501557310583 0.5796983754311265 0.4071040535788633 1.0000 S S26 1.0 0.4147409738171306 0.8363254759114431 0.4175874869961269 1.0000 S S27 1.0 0.9170045355384808 0.8239275942359174 0.4082722946108824 1.0000 S S28 1.0 0.6695575023135795 0.0905884502773352 0.5929362677737032 1.0000 S S29 1.0 0.6705134447692634 0.0896497732009077 0.40826970141325747 1.0000 S S30 1.0 0.16098833969211582 0.579600275657446 0.5919675708383486 1.0000 S S31 1.0 0.6693351665941841 0.3351502272015432 0.5857265683399298 1.0000 S S32 1.0 0.4142267765826396 0.8367246321751041 0.582527337798313 1.0000 Y Y1 1.0 0.16334608190118446 0.0736168105579578 0.502138174159729 1.0000