# ================================================== ####### (oLin-0)SnI4 ############# # ================================================== data_(oLin-0)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.48734363 _cell_length_b 8.48220542 _cell_length_c 10.38126423 _cell_angle_alpha 89.7970 _cell_angle_beta 89.9999 _cell_angle_gamma 89.9997 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00749788 0.00455364 0.17494496 Sn Sn002 1.00 0.49249301 0.50455345 0.17494480 I I001 1.00 0.17651563 0.67601759 0.17549937 I I002 1.00 0.81533918 0.31554608 0.17493079 I I003 1.00 0.32347498 0.17601705 0.17549787 I I004 1.00 0.68465165 0.81554474 0.17493117 I I005 1.00 0.99601712 0.00327530 0.47937858 I I006 1.00 0.50397968 0.50327873 0.47937851 I I007 1.00 0.50324583 0.50618939 0.87008689 I I008 1.00 -0.00324611 0.00618641 0.87008635 C C001 1.00 0.99588815 0.51578519 0.79800222 C C002 1.00 0.57542870 0.08381535 0.67582238 C C003 1.00 0.50352872 0.01376746 0.55504811 C C004 1.00 0.99647474 0.51375936 0.55504934 C C005 1.00 0.92457343 0.58380942 0.67582413 C C006 1.00 0.50411697 0.01579274 0.79800103 N N001 1.00 0.58105946 0.08729040 0.44068315 N N002 1.00 0.58211447 0.09123341 0.91083111 N N003 1.00 0.91894248 0.58728635 0.44068351 N N004 1.00 0.91789048 0.59123055 0.91083044 H H001 1.00 0.52246566 0.88865122 0.80646838 H H002 1.00 0.37735898 0.03764550 0.54744071 H H003 1.00 0.52180284 0.88649695 0.54869404 H H004 1.00 0.70128863 0.06490473 0.44087612 H H005 1.00 0.56490600 0.20860934 0.44143297 H H006 1.00 0.56573084 0.21252645 0.90825408 H H007 1.00 0.53695812 0.05150618 -0.00305602 H H008 1.00 0.70235062 0.06900327 0.91057611 H H009 1.00 0.37797650 0.03974285 0.80557457 H H010 1.00 0.53549532 0.04636557 0.35534239 H H011 1.00 0.93509800 0.70860560 0.44143617 H H012 1.00 0.12202674 0.53973382 0.80557292 H H013 1.00 0.79765797 0.56900285 0.91057879 H H014 1.00 0.96450755 0.54636264 0.35534240 H H015 1.00 0.79722218 0.56203186 0.67580099 H H016 1.00 0.93427731 0.71252283 0.90825287 H H017 1.00 0.79871308 0.56490298 0.44087659 H H018 1.00 0.94229019 0.71185381 0.67475918 H H019 1.00 0.97819660 0.38648914 0.54869402 H H020 1.00 0.12264254 0.53763476 0.54744172 H H021 1.00 0.55771337 0.21186060 0.67475930 H H022 1.00 0.97753638 0.38864653 0.80646931 H H023 1.00 0.96305050 0.55150470 -0.00305628 H H024 1.00 0.70278035 0.06203718 0.67580025 # ================================================== ####### (oLin-1)SnI4 ############# # ================================================== data_(oLin-1)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.52128948 _cell_length_b 8.57182046 _cell_length_c 12.50120019 _cell_angle_alpha 89.9682 _cell_angle_beta 90.0014 _cell_angle_gamma 89.9998 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00935546 0.00352826 0.14090816 Sn Sn002 1.00 0.49064424 0.50352800 0.14090704 I I001 1.00 0.18429238 0.68228068 0.14104564 I I002 1.00 0.81287005 0.30886252 0.14086794 I I003 1.00 0.31571447 0.18227695 0.14104873 I I004 1.00 0.68712524 0.80887165 0.14086960 I I005 1.00 0.99747064 -0.00025467 0.39554808 I I006 1.00 0.50253763 0.49974641 0.39554595 I I007 1.00 -0.00273773 0.00052737 0.88621424 I I008 1.00 0.50273154 0.50052582 0.88621120 C C001 1.00 0.50660517 0.00132356 0.43686377 C C002 1.00 0.56145698 0.06835724 0.54238450 C C003 1.00 0.56107913 0.06888385 0.73957670 C C004 1.00 0.93892448 0.56888922 0.73957031 C C005 1.00 0.50615600 0.00213115 0.84521248 C C006 1.00 0.99339474 0.50131793 0.43686361 C C007 1.00 0.49492663 0.98792945 0.64105197 C C008 1.00 0.93855318 0.56836034 0.54237977 C C009 1.00 0.00506634 0.48792291 0.64104985 C C010 1.00 0.99383277 0.50212011 0.84520887 N N001 1.00 0.58719403 0.08830806 0.34907181 N N002 1.00 0.58683714 0.08919293 0.93286214 N N003 1.00 0.91315587 0.58919124 0.93285572 N N004 1.00 0.91281599 0.58830225 0.34906380 H H001 1.00 0.68959870 0.06288233 0.73689699 H H002 1.00 0.52991206 0.19288360 0.73680358 H H003 1.00 0.53622171 0.87899430 0.85461892 H H004 1.00 0.53680611 0.87819756 0.42765744 H H005 1.00 0.38037605 0.01468268 0.42474860 H H006 1.00 0.68996452 0.06211068 0.54521113 H H007 1.00 0.55099241 0.05230740 0.27478569 H H008 1.00 0.55046325 0.05350137 0.00719772 H H009 1.00 0.56441455 0.20768160 0.92676555 H H010 1.00 0.70754226 0.07220800 0.35380694 H H011 1.00 0.56452650 0.20675166 0.35491555 H H012 1.00 0.70714592 0.07287248 0.92821065 H H013 1.00 0.37993948 0.01564136 0.85730756 H H014 1.00 0.53053139 0.19242348 0.54481612 H H015 1.00 0.94953000 0.55349357 0.00719384 H H016 1.00 0.96949824 0.69242353 0.54481101 H H017 1.00 0.94901049 0.55230496 0.27478231 H H018 1.00 0.93548758 0.70675096 0.35491149 H H019 1.00 0.93558873 0.70767581 0.92676045 H H020 1.00 0.79246373 0.57221431 0.35379944 H H021 1.00 0.13353768 0.49387462 0.64092437 H H022 1.00 0.97324831 0.36400179 0.64129232 H H023 1.00 0.96375510 0.37899034 0.85460956 H H024 1.00 0.12004876 0.51562016 0.85731263 H H025 1.00 0.11962646 0.51465978 0.42475055 H H026 1.00 0.96318031 0.37819282 0.42765703 H H027 1.00 0.36645727 0.99390417 0.64092159 H H028 1.00 0.81004208 0.56213777 0.54519955 H H029 1.00 0.81040462 0.56290940 0.73688381 H H030 1.00 0.97011290 0.69288160 0.73680036 H H031 1.00 0.79284564 0.57288068 0.92820150 H H032 1.00 0.52672478 0.86400343 0.64129703 # ================================================== ####### (oLin-2)SnI4 ############# # ================================================== data_(oLin-2)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.53109093 _cell_length_b 8.55377487 _cell_length_c 14.95920398 _cell_angle_alpha 89.8362 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0002 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00961176 0.00578889 0.11823540 Sn Sn002 1.00 0.49038912 0.50578870 0.11823680 I I001 1.00 0.18379320 0.68412430 0.11832099 I I002 1.00 0.81288155 0.31172210 0.11826996 I I003 1.00 0.31621030 0.18412259 0.11832575 I I004 1.00 0.68711967 0.81172347 0.11827039 I I005 1.00 0.99814730 0.00143203 0.33125537 I I006 1.00 0.50185717 0.50143293 0.33125631 I I007 1.00 0.50205504 0.50325488 0.90514643 I I008 1.00 -0.00205848 0.00325545 0.90514529 C C001 1.00 0.47946284 0.97982223 0.53208436 C C002 1.00 -0.00193809 0.50388873 0.36250123 C C003 1.00 0.50194464 0.00389158 0.36250437 C C004 1.00 -0.00156274 0.50529024 0.87455361 C C005 1.00 0.95670404 0.54879885 0.61841491 C C006 1.00 0.54329852 0.04880224 0.61841850 C C007 1.00 0.47909916 0.98050596 0.70507885 C C008 1.00 0.50155849 0.00529372 0.87455654 C C009 1.00 0.94309646 0.56096744 0.45286955 C C010 1.00 0.94392142 0.56242062 0.78391465 C C011 1.00 0.02089955 0.48050216 0.70507630 C C012 1.00 0.55607545 0.06242409 0.78391806 C C013 1.00 0.55691165 0.06096961 0.45287257 C C014 1.00 0.02054128 0.47981759 0.53208166 N N001 1.00 0.91102760 0.59191041 0.29184622 N N002 1.00 0.58897927 0.09191147 0.29184878 N N003 1.00 0.91125918 0.59347910 0.94477907 N N004 1.00 0.58873810 0.09348131 0.94478217 H H001 1.00 0.68426663 0.04514622 0.45724032 H H002 1.00 0.97439934 0.37970975 0.35223590 H H003 1.00 0.97447607 0.38117010 0.88518396 H H004 1.00 0.12327396 0.52593987 0.88561772 H H005 1.00 0.12290130 0.52480488 0.35153394 H H006 1.00 0.68351632 0.04726266 0.77958642 H H007 1.00 0.53356958 0.18838408 0.77913677 H H008 1.00 0.53508808 0.18706781 0.45709205 H H009 1.00 0.55474090 0.06133744 0.00800523 H H010 1.00 0.37710539 0.02480953 0.35153734 H H011 1.00 0.37672243 0.02594407 0.88562070 H H012 1.00 0.52551842 0.88117325 0.88518690 H H013 1.00 0.56885576 0.21247263 0.93823202 H H014 1.00 0.14844724 0.49520073 0.70807751 H H015 1.00 0.99785711 0.35450711 0.70833892 H H016 1.00 0.96642724 0.68838066 0.77913329 H H017 1.00 0.81574088 0.54514778 0.45723663 H H018 1.00 0.52560495 0.87971234 0.35223918 H H019 1.00 0.35155165 0.99520520 0.70807864 H H020 1.00 0.67130474 0.03579639 0.61855775 H H021 1.00 0.35196143 0.99467361 0.52878826 H H022 1.00 0.70845991 0.07227720 0.29734459 H H023 1.00 0.55467080 0.05984842 0.22876421 H H024 1.00 0.70821983 0.07400622 0.93918912 H H025 1.00 0.56925850 0.21092531 0.29806664 H H026 1.00 0.52106783 0.17517826 0.61803304 H H027 1.00 0.81648054 0.54725836 0.77958216 H H028 1.00 0.14804301 0.49466667 0.52878692 H H029 1.00 0.99764921 0.35377516 0.52963294 H H030 1.00 0.79177672 0.57400597 0.93918550 H H031 1.00 0.94525515 0.56133346 0.00800234 H H032 1.00 0.93074945 0.71092429 0.29806464 H H033 1.00 0.94533569 0.55984840 0.22876124 H H034 1.00 0.93114296 0.71246982 0.93822948 H H035 1.00 0.79154709 0.57227611 0.29734161 H H036 1.00 0.82869773 0.53579434 0.61855265 H H037 1.00 0.97893662 0.67517456 0.61802957 H H038 1.00 0.50235209 0.85377937 0.52963628 H H039 1.00 0.50214060 0.85451095 0.70834196 H H040 1.00 0.96492379 0.68706518 0.45708920 # ================================================== ####### (eLin-0)SnI4 ############# # ================================================== data_(eLin-0)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.53865106 _cell_length_b 8.62535974 _cell_length_c 10.63443626 _cell_angle_alpha 85.5158 _cell_angle_beta 89.9704 _cell_angle_gamma 90.0013 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00011166 0.00130292 0.15719145 Sn Sn002 1.00 0.50011657 0.50131888 0.15718135 I I001 1.00 0.18539650 0.68750359 0.15711260 I I002 1.00 0.81481266 0.31509739 0.15730905 I I003 1.00 0.31491161 0.18746081 0.15724507 I I004 1.00 0.68531994 0.81519022 0.15708391 I I005 1.00 -0.00221694 -0.02076949 0.45741159 I I006 1.00 0.50208403 0.47914461 0.45747350 I I007 1.00 0.00246417 0.02331195 0.85697442 I I008 1.00 0.49818683 0.52349740 0.85686867 C C001 1.00 0.49392610 -0.01669226 0.47847750 C C002 1.00 0.00741614 0.48443693 0.47841392 C C003 1.00 0.04495591 0.44733354 0.61666218 C C004 1.00 0.45428963 0.94825493 0.61660261 C C005 1.00 0.54587459 0.05440815 0.69772485 C C006 1.00 0.95553156 0.55521947 0.69778483 C C007 1.00 -0.00700651 0.51812641 0.83604748 C C008 1.00 0.50624542 0.01939216 0.83585338 N N001 1.00 0.60017655 0.12077244 0.91435671 N N002 1.00 0.40009153 0.88187141 0.39995674 N N003 1.00 0.90022943 0.62054528 0.91454890 N N004 1.00 0.10004649 0.38197571 0.39985705 H H001 1.00 0.07763158 0.40719725 0.30567167 H H002 1.00 0.48113383 0.82628271 0.64537354 H H003 1.00 0.32823941 0.96402254 0.63096626 H H004 1.00 0.46687959 0.10358745 0.44597479 H H005 1.00 0.61735281 0.96201671 0.45893465 H H006 1.00 0.42551606 0.76515505 0.42140901 H H007 1.00 0.57719305 0.09614631 0.00853839 H H008 1.00 0.42307953 0.90654709 0.30577578 H H009 1.00 0.67192688 0.03863765 0.68334705 H H010 1.00 0.51903790 0.17638352 0.66894690 H H011 1.00 0.21904727 0.39754792 0.41366494 H H012 1.00 0.57484186 0.23751024 0.89288433 H H013 1.00 0.07321376 0.26551841 0.42110140 H H014 1.00 0.92258435 0.59536070 0.00875185 H H015 1.00 0.53321442 0.89909006 0.86834939 H H016 1.00 0.38284318 0.04076775 0.85542130 H H017 1.00 0.01472449 0.32595552 0.64465476 H H018 1.00 0.88377912 0.46584244 0.45789602 H H019 1.00 0.03716636 0.60436991 0.44681698 H H020 1.00 0.11660188 0.53679803 0.85663099 H H021 1.00 0.96330054 0.39818153 0.86761823 H H022 1.00 0.82922025 0.54286582 0.68252956 H H023 1.00 0.78124948 0.60489485 0.90068141 H H024 1.00 0.28124141 0.89886429 0.41356271 H H025 1.00 0.98577515 0.67659847 0.66980037 H H026 1.00 0.17126073 0.45970645 0.63187641 H H027 1.00 0.92699507 0.73702048 0.89330380 H H028 1.00 0.71901087 0.10368099 0.90073492 # ================================================== ####### (eLin-1)SnI4 ############# # ================================================== data_(eLin-1)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.51252054 _cell_length_b 8.64927856 _cell_length_c 13.11348512 _cell_angle_alpha 82.5037 _cell_angle_beta 89.9275 _cell_angle_gamma 90.0030 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 -0.00009145 0.00082534 0.12928207 Sn Sn002 1.00 0.49995414 0.50088198 0.12926965 I I001 1.00 0.18507826 0.68721498 0.13056176 I I002 1.00 0.81480793 0.31447533 0.12811568 I I003 1.00 0.31486505 0.18717645 0.13054770 I I004 1.00 0.68490591 0.81462846 0.12796297 I I005 1.00 -0.00367814 -0.04111459 0.37446784 I I006 1.00 0.50256366 0.45897370 0.37449956 I I007 1.00 0.00344095 0.04275400 0.88404985 I I008 1.00 0.49749124 0.54298794 0.88394875 C C001 1.00 0.47432882 0.98221841 0.68506502 C C002 1.00 0.49173232 0.95950616 0.39289914 C C003 1.00 0.50788659 0.04277860 0.86558241 C C004 1.00 0.44725001 0.91410542 0.50460528 C C005 1.00 0.52508393 0.02036239 0.57336896 C C006 1.00 0.55237249 0.08826213 0.75388072 C C007 1.00 0.97606899 0.52114268 0.57338160 C C008 1.00 0.99174013 0.54151660 0.86583964 C C009 1.00 0.00861191 0.46025140 0.39283647 C C010 1.00 0.02457178 0.48076044 0.68526795 C C011 1.00 0.94922991 0.58867878 0.75404383 C C012 1.00 0.05121218 0.41308011 0.50461793 N N001 1.00 0.90207575 0.63790441 0.93221723 N N002 1.00 0.59857904 0.13814274 0.93197539 N N003 1.00 0.09794539 0.36366738 0.32642720 N N004 1.00 0.40134618 0.86381207 0.32656327 H H001 1.00 0.31925165 0.92137353 0.51233977 H H002 1.00 0.68035096 0.08079870 0.74612942 H H003 1.00 0.51954861 0.21006493 0.72946401 H H004 1.00 0.46388913 0.08147497 0.36664671 H H005 1.00 0.50313581 0.86053453 0.71305766 H H006 1.00 0.48026264 0.79237841 0.52910118 H H007 1.00 0.65320655 0.01059630 0.56764894 H H008 1.00 0.57329128 0.25597161 0.91457072 H H009 1.00 0.61638677 0.94114561 0.37875355 H H010 1.00 0.53546319 0.92071897 0.89174450 H H011 1.00 0.38329772 0.06141026 0.87977491 H H012 1.00 0.42684144 0.74604628 0.34406192 H H013 1.00 0.42737164 0.89513947 0.25024188 H H014 1.00 0.28177725 0.87929612 0.33592973 H H015 1.00 0.34622696 0.99217240 0.69079372 H H016 1.00 0.49610755 0.14198583 0.54532565 H H017 1.00 0.17932148 0.41678998 0.51275674 H H018 1.00 0.98564600 0.70955840 0.72994086 H H019 1.00 0.88377934 0.44430251 0.37812882 H H020 1.00 0.15287252 0.48663739 0.69164607 H H021 1.00 0.00904722 0.64193758 0.54583072 H H022 1.00 0.84776192 0.51541931 0.56701770 H H023 1.00 0.99173038 0.35991105 0.71278161 H H024 1.00 0.57259725 0.10671361 0.00829218 H H025 1.00 0.82113777 0.58480843 0.74585745 H H026 1.00 0.92867645 0.75546097 0.91486928 H H027 1.00 0.92742264 0.60609294 0.00854319 H H028 1.00 0.78242139 0.62349568 0.92270152 H H029 1.00 0.21763659 0.37795191 0.33580741 H H030 1.00 0.07243941 0.39541575 0.25011921 H H031 1.00 0.07122022 0.24615106 0.34384142 H H032 1.00 0.96165195 0.41986392 0.89147981 H H033 1.00 0.11651356 0.55769895 0.88063530 H H034 1.00 0.03890573 0.58183319 0.36715884 H H035 1.00 0.01464908 0.29225273 0.52876823 H H036 1.00 0.71810381 0.12244799 0.92254020 # ================================================== ####### (eLin-2)SnI4 ############# # ================================================== data_(eLin-2)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.46643764 _cell_length_b 8.67948783 _cell_length_c 15.51606254 _cell_angle_alpha 78.5479 _cell_angle_beta 90.1030 _cell_angle_gamma 89.9953 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00016162 0.00122771 0.11123502 Sn Sn002 1.00 0.50055710 0.50113625 0.11126066 I I001 1.00 0.00027534 0.06729458 0.90152245 I I002 1.00 0.18583265 0.68821741 0.11328858 I I003 1.00 0.68563201 0.81401485 0.10956599 I I004 1.00 0.50330497 0.43501851 0.32075902 I I005 1.00 0.81523369 0.31419002 0.10944791 I I006 1.00 0.99877927 0.93523759 0.32074075 I I007 1.00 0.49895246 0.56706557 0.90163359 I I008 1.00 0.31486544 0.18821858 0.11333508 C C001 1.00 0.95478274 0.62187555 0.79122352 C C002 1.00 0.00464043 0.43423893 0.33631630 C C003 1.00 0.45198523 0.87956275 0.43200751 C C004 1.00 0.46503662 0.94512213 0.58376393 C C005 1.00 0.52769694 0.05729975 0.63964215 C C006 1.00 0.47094301 0.01665271 0.73441231 C C007 1.00 0.05041078 0.38056000 0.43197079 C C008 1.00 0.97741651 0.48530877 0.48913176 C C009 1.00 0.99911328 0.56825576 0.88708697 C C010 1.00 0.54370030 0.12212627 0.79134152 C C011 1.00 0.49634407 0.93448314 0.33632236 C C012 1.00 0.50110613 0.06728468 0.88728082 C C013 1.00 0.02979287 0.51801107 0.73421591 C C014 1.00 0.97128297 0.55692390 0.63961330 C C015 1.00 0.03663149 0.44637534 0.58360368 C C016 1.00 0.52262845 0.98579631 0.48914541 N N001 1.00 0.59305657 0.15755326 0.94268534 N N002 1.00 0.40627980 0.84387674 0.28033699 N N003 1.00 0.09535608 0.34419100 0.28044340 N N004 1.00 0.90652424 0.65772398 0.94250499 H H001 1.00 0.50572989 0.24431394 0.76877521 H H002 1.00 0.49965461 0.82442449 0.61360804 H H003 1.00 0.65732972 0.05537364 0.63886502 H H004 1.00 0.49288772 0.17797249 0.60986380 H H005 1.00 0.50137785 0.89412074 0.76233942 H H006 1.00 0.33539491 0.94719431 0.58426320 H H007 1.00 0.34172384 0.02395531 0.73665872 H H008 1.00 0.67264844 0.12034389 0.78483094 H H009 1.00 0.32289158 0.88057810 0.43774762 H H010 1.00 0.28600895 0.85830391 0.28779982 H H011 1.00 0.37600757 0.08357667 0.89998160 H H012 1.00 0.53031946 0.94337037 0.91044175 H H013 1.00 0.46685372 0.05827129 0.31296501 H H014 1.00 0.62183892 0.91873405 0.32440926 H H015 1.00 0.43280922 0.88139444 0.21503618 H H016 1.00 0.84828485 0.47582240 0.48773319 H H017 1.00 0.00549871 0.32482463 0.61359390 H H018 1.00 0.16616677 0.45192051 0.58373931 H H019 1.00 0.49147884 0.10804981 0.46098053 H H020 1.00 0.49055597 0.75766963 0.45492985 H H021 1.00 0.17945860 0.38436617 0.43757761 H H022 1.00 0.12409338 0.58642094 0.89940763 H H023 1.00 0.82588116 0.61714434 0.78497899 H H024 1.00 0.43210569 0.72473133 0.29624457 H H025 1.00 0.56761730 0.12025667 0.00813971 H H026 1.00 0.71308744 0.14260180 0.93455237 H H027 1.00 0.56775958 0.27681103 0.92682386 H H028 1.00 0.00530538 0.60823939 0.46076376 H H029 1.00 0.97188036 0.44401101 0.91057523 H H030 1.00 0.00254246 0.67845916 0.60967296 H H031 1.00 0.87926138 0.41683056 0.32468071 H H032 1.00 0.03238852 0.55831279 0.31263921 H H033 1.00 0.07039576 0.22489738 0.29638237 H H034 1.00 0.06839586 0.38142667 0.21512696 H H035 1.00 0.21554720 0.35938457 0.28796667 H H036 1.00 0.93261901 0.62070738 0.00795433 H H037 1.00 0.93076404 0.77718503 0.92661529 H H038 1.00 0.78657771 0.64180761 0.93442372 H H039 1.00 0.65196412 0.97957997 0.48740173 H H040 1.00 0.15879592 0.52865607 0.73603545 H H041 1.00 0.00273890 0.39480177 0.76234472 H H042 1.00 0.98975785 0.74487433 0.76851551 H H043 1.00 0.01465711 0.25786841 0.45501581 H H044 1.00 0.84174828 0.55146338 0.63924616 # ================================================== ####### (sBra-0)SnI4 ########### # ================================================== data_(sBra-0)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.73572310 _cell_length_b 8.59328078 _cell_length_c 10.28295633 _cell_angle_alpha 88.1356 _cell_angle_beta 89.9995 _cell_angle_gamma 89.9988 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00454327 0.00137973 0.16100122 Sn Sn002 1.00 0.49545787 0.50137973 0.16100109 I I001 1.00 0.17893144 0.68027970 0.15963998 I I002 1.00 0.81351367 0.31831342 0.17157897 I I003 1.00 0.32106600 0.18028453 0.15964014 I I004 1.00 0.68649183 0.81831005 0.17158021 I I005 1.00 0.02824832 -0.00142016 0.45708873 I I006 1.00 0.47175272 0.49857820 0.45708870 I I007 1.00 -0.01893319 0.00900875 0.85320131 I I008 1.00 0.51893546 0.50900964 0.85320110 C C001 1.00 0.64295033 0.12271760 0.62141407 C C002 1.00 0.48190357 0.88417742 0.59653100 C C003 1.00 0.52669426 0.97310786 0.81389467 C C004 1.00 0.85704987 0.62272189 0.62142000 C C005 1.00 0.35994975 0.13415688 0.66422900 C C006 1.00 0.50327594 0.03290957 0.67261214 C C007 1.00 0.14004710 0.63415545 0.66423110 C C008 1.00 0.01809893 0.38418021 0.59652841 C C009 1.00 -0.00327500 0.53290729 0.67261058 C C010 1.00 0.97330842 0.47310399 0.81389135 N N001 1.00 0.58969188 0.09408988 0.89993547 N N002 1.00 0.43024712 0.91245834 0.45916047 N N003 1.00 0.06975359 0.41246008 0.45915519 N N004 1.00 0.91030714 0.59409315 0.89993847 H H001 1.00 0.41832006 0.93324073 0.85626757 H H002 1.00 0.49989997 -0.01369465 0.40601040 H H003 1.00 0.57149921 0.06205554 0.99609473 H H004 1.00 0.43155398 0.80667319 0.41371628 H H005 1.00 0.60760094 0.87620395 0.81987613 H H006 1.00 0.39600476 0.80793156 0.64202594 H H007 1.00 0.37068628 0.23424344 0.72666723 H H008 1.00 0.25808874 0.06825005 0.69345079 H H009 1.00 0.31873122 0.95472175 0.45362266 H H010 1.00 0.70745567 0.10209927 0.88778621 H H011 1.00 0.74801335 0.05508168 0.63359989 H H012 1.00 0.34390814 0.18192595 0.56540460 H H013 1.00 0.54268223 0.20367406 0.88454579 H H014 1.00 0.58862109 0.81857052 0.59173846 H H015 1.00 0.00009755 0.48631181 0.40600600 H H016 1.00 0.91137998 0.31857352 0.59173612 H H017 1.00 0.84482645 0.73280501 0.67106517 H H018 1.00 0.75198484 0.55508735 0.63360258 H H019 1.00 0.86973153 0.65534370 0.51826646 H H020 1.00 0.24191276 0.56824288 0.69344824 H H021 1.00 0.15609169 0.68192781 0.56539965 H H022 1.00 0.12930801 0.73423928 0.72666859 H H023 1.00 0.79254417 0.60210163 0.88778892 H H024 1.00 0.92850412 0.56205066 0.99609709 H H025 1.00 0.06844787 0.30667212 0.41370904 H H026 1.00 0.18127292 0.45472144 0.45361543 H H027 1.00 0.65517134 0.23279943 0.67106137 H H028 1.00 0.10400003 0.30792887 0.64201945 H H029 1.00 0.08168591 0.43323595 0.85626263 H H030 1.00 0.89240196 0.37620294 0.81987577 H H031 1.00 0.95732089 0.70367447 0.88454609 H H032 1.00 0.63026933 0.15533602 0.51826935 # ================================================== ####### (sBra-1)SnI4 ########### # ================================================== data_(sBra-1)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.44492371 _cell_length_b 8.65354673 _cell_length_c 12.39217228 _cell_angle_alpha 89.9851 _cell_angle_beta 89.9985 _cell_angle_gamma 89.9987 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.99210943 0.99246754 0.13387982 Sn Sn002 1.00 0.50898676 0.49247428 0.13387333 I I001 1.00 0.18486579 0.68490893 0.13385698 I I002 1.00 0.81488719 0.30894421 0.13400163 I I003 1.00 0.68620984 0.80895030 0.13398662 I I004 1.00 0.00317462 -0.00184496 0.39039053 I I005 1.00 0.49793126 0.49816268 0.39038194 I I006 1.00 0.31623173 0.18491274 0.13385116 I I007 1.00 0.49794326 0.49847370 0.87736811 I I008 1.00 0.00319133 -0.00153131 0.87736288 C C001 1.00 0.45726457 0.93145583 0.73210761 C C002 1.00 0.66981637 0.08201513 0.63391148 C C003 1.00 0.00805129 0.50069194 0.84185514 C C004 1.00 0.49565009 0.03340764 0.63388991 C C005 1.00 0.00805677 0.50062518 0.42590595 C C006 1.00 0.45724347 0.93148604 0.53570624 C C007 1.00 0.00561244 0.53340974 0.63388901 C C008 1.00 0.49314974 0.00068017 0.84185791 C C009 1.00 0.11246271 0.67619839 0.63385505 C C010 1.00 0.83143635 0.58200396 0.63391178 C C011 1.00 0.04400571 0.43147389 0.73211098 C C012 1.00 0.38877134 0.17618160 0.63386839 C C013 1.00 0.49315020 0.00061507 0.42589505 C C014 1.00 0.04402745 0.43149414 0.53570405 N N001 1.00 0.41287215 0.90356038 0.34259379 N N002 1.00 0.08820115 0.40373819 0.92530464 N N003 1.00 0.41292612 0.90375653 0.92529100 N N004 1.00 0.08825301 0.40355986 0.34256884 H H001 1.00 0.74888772 0.98183849 0.63397649 H H002 1.00 0.88176334 0.50100692 0.86064940 H H003 1.00 0.05360520 0.61783739 0.41612045 H H004 1.00 0.26370300 0.14277893 0.63383403 H H005 1.00 0.05359539 0.61791630 0.85153211 H H006 1.00 0.41108324 0.24874688 0.70439193 H H007 1.00 0.41113547 0.24872792 0.56332385 H H008 1.00 0.69751708 0.15189888 0.56281381 H H009 1.00 0.44168514 0.78806122 0.91623808 H H010 1.00 0.61942299 0.00097285 0.86069114 H H011 1.00 0.44761743 0.11791533 0.85151380 H H012 1.00 0.61942943 0.00088411 0.40703059 H H013 1.00 0.44761236 0.11783624 0.41612639 H H014 1.00 0.17071435 0.40368779 0.72901764 H H015 1.00 0.98023669 0.32154087 0.72507008 H H016 1.00 0.75238487 0.48181735 0.63397978 H H017 1.00 0.09014241 0.74877045 0.70437384 H H018 1.00 0.69743296 0.15190949 0.70499528 H H019 1.00 0.09007462 0.74873303 0.56330847 H H020 1.00 0.17076482 0.40384296 0.53880237 H H021 1.00 0.33056728 0.90363184 0.72899150 H H022 1.00 0.44422099 0.93608184 0.00204248 H H023 1.00 0.29107856 0.91444648 0.34961892 H H024 1.00 0.44398303 0.93587119 0.26578417 H H025 1.00 0.29112663 0.91472204 0.91835682 H H026 1.00 0.44172761 0.78790427 0.35170765 H H027 1.00 0.80381024 0.65189605 0.70499635 H H028 1.00 0.98036823 0.32150993 0.54279662 H H029 1.00 0.88176330 0.50092531 0.40708671 H H030 1.00 0.21000312 0.41467894 0.91840509 H H031 1.00 0.05685841 0.43606660 0.00205336 H H032 1.00 0.05938398 0.28790588 0.35168623 H H033 1.00 0.05708656 0.43588011 0.26577662 H H034 1.00 0.05942926 0.28805404 0.91624298 H H035 1.00 0.21005117 0.41442508 0.34955587 H H036 1.00 0.52094834 0.82152284 0.54278638 H H037 1.00 0.33052141 0.90379380 0.53883191 H H038 1.00 0.52107677 0.82154253 0.72507470 H H039 1.00 0.23753910 0.64281391 0.63381589 H H040 1.00 0.80372572 0.65188222 0.56281429 # ================================================== ####### (sBra-2)SnI4 ######### # ================================================== data_(sBra-2)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.51176971 _cell_length_b 8.49953452 _cell_length_c 15.15442029 _cell_angle_alpha 90.1734 _cell_angle_beta 89.9999 _cell_angle_gamma 89.9999 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00742063 0.00189407 0.11471503 Sn Sn002 1.00 0.49258143 0.50189428 0.11471521 I I001 1.00 0.50615438 0.50012849 0.90441872 I I002 1.00 0.99361747 0.00176712 0.32503928 I I003 1.00 0.68847456 0.80679053 0.11466307 I I004 1.00 -0.00615292 0.00012766 0.90441848 I I005 1.00 0.50638652 0.50176964 0.32503942 I I006 1.00 0.31388242 0.18116664 0.11471872 I I007 1.00 0.81152777 0.30679012 0.11466254 I I008 1.00 0.18611907 0.68116488 0.11471789 C C001 1.00 0.45231219 0.26809323 0.61517480 C C002 1.00 0.93873845 0.57827133 0.44730075 C C003 1.00 0.56190313 0.07651817 0.78191152 C C004 1.00 0.00659876 0.50793872 0.86551045 C C005 1.00 0.71550545 0.13670766 0.61485924 C C006 1.00 0.04769050 0.76809138 0.61517386 C C007 1.00 0.93809850 0.57651737 0.78191026 C C008 1.00 0.48899863 0.01447464 0.53181260 C C009 1.00 0.00649889 0.50909341 0.36343678 C C010 1.00 0.48885340 0.01390113 0.69711631 C C011 1.00 0.56126550 0.07827297 0.44730184 C C012 1.00 0.78449717 0.63670786 0.61485771 C C013 1.00 0.01114871 0.51389973 0.69711510 C C014 1.00 0.49340316 0.00793942 0.86551153 C C015 1.00 0.49350391 0.00909328 0.36343761 C C016 1.00 0.01100387 0.51447377 0.53181139 C C017 1.00 0.96251220 0.60897883 0.61473220 C C018 1.00 0.53749019 0.10898048 0.61473342 N N001 1.00 0.57853028 0.08212768 0.28753838 N N002 1.00 0.92147589 0.58212332 0.28753501 N N003 1.00 0.57852290 0.08074429 0.94170958 N N004 1.00 0.92147720 0.58074568 0.94170756 H H001 1.00 0.75191102 0.20416701 0.55721087 H H002 1.00 0.78049555 0.02552255 0.61459600 H H003 1.00 0.71950522 0.52552399 0.61459383 H H004 1.00 0.74819081 0.70384771 0.67287709 H H005 1.00 0.74809395 0.70416718 0.55720878 H H006 1.00 0.48315952 0.33858847 0.55748756 H H007 1.00 0.17513203 0.75123685 0.61486598 H H008 1.00 0.01684331 0.83858693 0.55748668 H H009 1.00 0.01753954 0.83782534 0.67351165 H H010 1.00 0.75181158 0.20384603 0.67287915 H H011 1.00 0.36883974 0.03508826 0.87371783 H H012 1.00 0.54861593 0.20453646 0.78536644 H H013 1.00 0.68782454 0.05550984 0.44722782 H H014 1.00 0.54660375 0.20614554 0.44440564 H H015 1.00 0.50998253 0.88187500 0.35852235 H H016 1.00 0.36879564 0.03543332 0.35513518 H H017 1.00 0.50906614 0.88062992 0.87016274 H H018 1.00 0.56445851 0.20169489 0.94058123 H H019 1.00 0.13964954 0.51476337 0.52685937 H H020 1.00 0.97563063 0.39129922 0.53995172 H H021 1.00 0.48246227 0.33782764 0.67351254 H H022 1.00 0.68821417 0.05241587 0.78184863 H H023 1.00 0.32487062 0.25123833 0.61486693 H H024 1.00 0.80227877 0.55701893 0.93800470 H H025 1.00 0.52344736 0.89058875 0.68811975 H H026 1.00 0.53810207 0.04140075 0.00148456 H H027 1.00 0.69783092 0.05895396 0.29135583 H H028 1.00 0.53859124 0.04232972 0.22761748 H H029 1.00 0.69772261 0.05701914 0.93800567 H H030 1.00 0.56391044 0.20300551 0.28891407 H H031 1.00 0.99093626 0.38062957 0.87016234 H H032 1.00 0.13116188 0.53508722 0.87371651 H H033 1.00 0.13976610 0.51490894 0.70227159 H H034 1.00 0.96189877 0.54140208 0.00148357 H H035 1.00 0.93609403 0.70300538 0.28891281 H H036 1.00 0.95138612 0.70453552 0.78536523 H H037 1.00 0.81178808 0.55241453 0.78184768 H H038 1.00 0.95340081 0.70614467 0.44440456 H H039 1.00 0.81217842 0.55551009 0.44722686 H H040 1.00 0.13120799 0.53543139 0.35513378 H H041 1.00 0.99001992 0.38187378 0.35852122 H H042 1.00 0.96141256 0.54232991 0.22761732 H H043 1.00 0.93554358 0.70169540 0.94057956 H H044 1.00 0.80217207 0.55895342 0.29135472 H H045 1.00 0.52437173 0.89130052 0.53995308 H H046 1.00 0.36035349 0.01476517 0.52686063 H H047 1.00 0.36023563 0.01490946 0.70227280 H H048 1.00 0.97655565 0.39058735 0.68811867 # ================================================== ####### (dBra-0)SnI4 ######## # ================================================== data_(dBra-0)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 9.26712614 _cell_length_b 8.49123332 _cell_length_c 11.67454374 _cell_angle_alpha 94.2274 _cell_angle_beta 90.9666 _cell_angle_gamma 89.9601 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.02768651 0.99109392 0.14249006 Sn Sn002 1.00 0.52631194 0.50214451 0.15370152 I I001 1.00 0.95430259 0.99718542 0.88665119 I I002 1.00 0.79993744 0.30678297 0.19309979 I I003 1.00 0.19879657 0.68150430 0.09807498 I I004 1.00 0.57595760 0.48480315 0.89167821 I I005 1.00 0.30635545 0.17486346 0.10564509 I I006 1.00 0.07272855 0.00311348 0.41096495 I I007 1.00 0.44329174 0.50809184 0.40205763 I I008 1.00 0.70267252 0.80790091 0.19742943 C C001 1.00 0.52324622 0.05307178 0.60540030 C C002 1.00 0.03956731 0.47598790 0.69570833 C C003 1.00 0.68801314 0.06070564 0.59939780 C C004 1.00 0.46430774 0.22078916 0.62444714 C C005 1.00 0.18539665 0.55528787 0.72363247 C C006 1.00 0.06207892 0.29762088 0.68112783 C C007 1.00 0.47211572 0.94939803 0.70467245 C C008 1.00 0.96556498 0.53792710 0.58378863 C C009 1.00 0.08203135 0.53935207 0.49263527 C C010 1.00 0.31662170 0.98670742 0.73927155 C C011 1.00 0.48275542 0.77400984 0.66702623 C C012 1.00 0.46396719 0.97634747 0.49106547 C C013 1.00 0.57236141 0.98771593 0.80858304 C C014 1.00 0.84206928 0.42941518 0.53880746 C C015 1.00 0.90581717 0.70485484 0.60697308 C C016 1.00 0.93727873 0.51618738 0.79513041 N N001 1.00 0.52789619 0.91290312 0.91508537 N N002 1.00 0.47944921 0.07896861 0.39211739 N N003 1.00 0.96807853 0.43067401 0.90089269 N N004 1.00 0.02788046 0.57998493 0.37684490 H H001 1.00 0.30673169 0.10395330 0.78338814 H H002 1.00 0.34987338 0.22722626 0.60120473 H H003 1.00 0.47716844 0.26642221 0.71369230 H H004 1.00 0.46236969 0.70043457 0.73771004 H H005 1.00 0.40250765 0.74033539 0.60051310 H H006 1.00 0.52241686 0.30234395 0.57388213 H H007 1.00 0.58848524 0.74097930 0.63305360 H H008 1.00 0.27790990 0.90221753 0.79798654 H H009 1.00 0.24201567 0.97964796 0.66544797 H H010 1.00 0.60776962 0.92848081 0.97728984 H H011 1.00 0.57819859 0.11440435 0.83267919 H H012 1.00 0.51843129 0.86603002 0.46476457 H H013 1.00 0.34860353 0.95348656 0.49554622 H H014 1.00 0.51482724 0.79182162 0.90176107 H H015 1.00 0.81692265 0.70578068 0.66716082 H H016 1.00 0.98679351 0.78963314 0.64155140 H H017 1.00 0.86223215 0.74858145 0.52768832 H H018 1.00 0.77972845 0.48303640 0.47145476 H H019 1.00 0.72121571 0.11443030 0.52176724 H H020 1.00 0.68127167 0.94514651 0.79224185 H H021 1.00 0.73788076 0.94443593 0.59801363 H H022 1.00 0.16504120 0.62689888 0.51645746 H H023 1.00 0.11601442 0.26198761 0.60115282 H H024 1.00 0.43581359 0.96245407 0.95069517 H H025 1.00 0.40664565 0.04521589 0.32746314 H H026 1.00 0.45960114 0.19766051 0.41289557 H H027 1.00 0.57967445 0.06926389 0.35618729 H H028 1.00 0.94039168 0.64161939 0.82341401 H H029 1.00 0.82651042 0.48490377 0.77107510 H H030 1.00 0.88129326 0.31485241 0.50357932 H H031 1.00 0.13391625 0.42450610 0.47864124 H H032 1.00 0.05755798 0.47447207 0.94636270 H H033 1.00 0.88152337 0.44642792 0.95484731 H H034 1.00 0.97853147 0.30962278 0.88479669 H H035 1.00 0.11186638 0.57343304 0.31991810 H H036 1.00 0.94804943 0.50510332 0.34211808 H H037 1.00 0.99248109 0.69553033 0.37857434 H H038 1.00 0.22583163 0.52651791 0.80822846 H H039 1.00 0.26767138 0.51464384 0.66243604 H H040 1.00 0.17769169 0.68365202 0.72484875 H H041 1.00 0.13027527 0.25811994 0.75055904 H H042 1.00 0.96120364 0.23136676 0.68061035 H H043 1.00 0.73417591 0.13333115 0.67198049 H H044 1.00 0.76527460 0.40974999 0.60627702 # ================================================== ####### (dBra-1)SnI4 ########## # ================================================== data_(dBra-1)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.77249049 _cell_length_b 8.72928955 _cell_length_c 13.28592923 _cell_angle_alpha 89.9570 _cell_angle_beta 90.1418 _cell_angle_gamma 88.4202 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00473176 0.00041947 0.12312690 Sn Sn002 1.00 0.50811239 0.50135647 0.12274062 I I001 1.00 0.46446586 0.53490864 0.88844366 I I002 1.00 0.97171000 0.04695717 0.35674317 I I003 1.00 0.56142263 0.46913969 0.35573229 I I004 1.00 0.03140775 0.94710878 0.88937962 I I005 1.00 0.27723255 0.22981681 0.12231412 I I006 1.00 0.77936008 0.27522749 0.07976725 I I007 1.00 0.23370094 0.72894532 0.16385898 I I008 1.00 0.73193739 0.77531410 0.12241041 C C001 1.00 0.52968395 0.79153074 0.56418707 C C002 1.00 0.98572338 0.71273289 0.57020186 C C003 1.00 0.97046807 0.46226837 0.66879421 C C004 1.00 0.04238136 0.54531966 0.57533916 C C005 1.00 0.03171727 0.54516780 0.38206998 C C006 1.00 0.21680237 0.54168639 0.58105816 C C007 1.00 0.47320193 0.95856652 0.57218434 C C008 1.00 0.53745426 0.03454075 0.67099904 C C009 1.00 0.29872883 0.96264402 0.57089982 C C010 1.00 0.99413487 0.28811877 0.66144640 C C011 1.00 0.04951960 0.51712788 0.76546195 C C012 1.00 0.79911301 0.50006759 0.67553653 C C013 1.00 0.97004402 0.47260154 0.86185774 C C014 1.00 0.52899103 0.04817266 0.47981017 C C015 1.00 0.45221975 0.97217354 0.76312487 C C016 1.00 0.51303422 0.20877820 0.66862540 C C017 1.00 0.70822485 0.99700404 0.68280858 C C018 1.00 0.52290850 0.01010637 0.86436104 C C019 1.00 0.50028680 0.97258455 0.37878496 C C020 1.00 0.99450667 0.46177825 0.47860347 N N001 1.00 0.05448378 0.53702428 0.94955038 N N002 1.00 0.57304925 0.06637664 0.29874492 N N003 1.00 0.43258174 0.93459704 0.94488857 N N004 1.00 0.96963453 0.45802718 0.29472355 H H001 1.00 0.77151778 0.01724960 0.61362129 H H002 1.00 0.05772755 0.64209465 0.76460719 H H003 1.00 0.65077068 0.78346572 0.54590406 H H004 1.00 0.51235132 0.72767239 0.63374578 H H005 1.00 0.54635266 0.25962058 0.74009963 H H006 1.00 0.58052246 0.26244282 0.61018072 H H007 1.00 0.16630391 0.46999534 0.76815273 H H008 1.00 0.39328203 0.24114055 0.65623637 H H009 1.00 0.75806596 0.06854395 0.74085855 H H010 1.00 0.72980527 0.87774422 0.70481663 H H011 1.00 0.33463522 0.01742816 0.76290772 H H012 1.00 0.63991480 0.96607963 0.87256894 H H013 1.00 0.47369817 0.16204228 0.47832656 H H014 1.00 0.65186658 0.06578554 0.48610255 H H015 1.00 0.55150771 0.85761905 0.37275912 H H016 1.00 0.37936486 0.96733857 0.35988608 H H017 1.00 0.52022111 0.13270275 0.88076419 H H018 1.00 0.46936336 0.96269428 0.01537949 H H019 1.00 0.05070833 0.77698600 0.51547875 H H020 1.00 0.86621277 0.72161584 0.54754625 H H021 1.00 0.99713449 0.77142091 0.64231035 H H022 1.00 0.95763362 0.23201098 0.73037782 H H023 1.00 0.74114799 0.48473318 0.60352630 H H024 1.00 0.44612466 0.84717930 0.75823049 H H025 1.00 0.77646851 0.61794214 0.70001322 H H026 1.00 0.01016012 0.49883469 0.01597536 H H027 1.00 0.46896665 0.73176431 0.50503586 H H028 1.00 0.31763778 0.96354553 0.93910842 H H029 1.00 0.69065461 0.06417664 0.30854014 H H030 1.00 0.55109630 0.02551997 0.22822727 H H031 1.00 0.53748069 0.18012611 0.30248165 H H032 1.00 0.44187793 0.81623661 0.93753087 H H033 1.00 0.25861718 0.60856876 0.64421459 H H034 1.00 0.26428839 0.42517893 0.58794162 H H035 1.00 0.26487024 0.59063517 0.51296333 H H036 1.00 0.92879093 0.23947773 0.59981753 H H037 1.00 0.16920992 0.50727254 0.94717026 H H038 1.00 0.85156183 0.46117236 0.29615824 H H039 1.00 0.00510285 0.50403587 0.22808948 H H040 1.00 0.00312030 0.34373107 0.29718870 H H041 1.00 0.04710207 0.65562852 0.94850408 H H042 1.00 0.05077139 0.34846303 0.47595736 H H043 1.00 0.87154877 0.44314671 0.47947487 H H044 1.00 0.97989360 0.66002326 0.37740863 H H045 1.00 0.15401773 0.55345306 0.36944478 H H046 1.00 0.96801014 0.34889053 0.87329642 H H047 1.00 0.85352744 0.51879708 0.86727744 H H048 1.00 0.25150357 0.89303706 0.63080198 H H049 1.00 0.25084004 0.07895227 0.57792418 H H050 1.00 0.25664832 0.91702782 0.49991600 H H051 1.00 0.74467355 0.42509964 0.72956856 H H052 1.00 0.11415914 0.25589161 0.65051285 # ================================================== ####### (dBra-2)SnI4 ########## # ================================================== data_(dBra-2)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.69196120 _cell_length_b 8.81994148 _cell_length_c 15.26706646 _cell_angle_alpha 75.9688 _cell_angle_beta 91.0175 _cell_angle_gamma 90.2628 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.98255833 0.99810055 0.11259678 Sn Sn002 1.00 0.48208950 0.50590183 0.10735746 I I001 1.00 0.27776285 0.20558377 0.10340165 I I002 1.00 0.17206965 0.69737225 0.11325888 I I003 1.00 0.01353482 0.91787293 0.33011769 I I004 1.00 0.67383831 0.80744010 0.10553335 I I005 1.00 0.77928444 0.30147820 0.11566779 I I006 1.00 0.47848575 0.43965357 0.31622685 I I007 1.00 0.96681676 0.07381336 0.90171895 I I008 1.00 0.49776281 0.57793036 0.89015193 C C001 1.00 0.05548272 0.37028529 0.43836783 C C002 1.00 0.99191370 0.57244505 0.89526181 C C003 1.00 0.96051844 0.63518965 0.79514507 C C004 1.00 0.03214883 0.53019924 0.74061145 C C005 1.00 0.95675042 0.54451974 0.64638739 C C006 1.00 0.46760609 0.08634534 0.87660790 C C007 1.00 0.53742851 0.13073030 0.78365070 C C008 1.00 0.48623419 0.87671297 0.41950496 C C009 1.00 0.54319151 0.06481326 0.62767647 C C010 1.00 0.97166634 0.39450243 0.34816756 C C011 1.00 0.51885639 0.23356537 0.57311371 C C012 1.00 0.05623430 0.45439519 0.58967014 C C013 1.00 0.46328086 0.04165509 0.71982042 C C014 1.00 0.71636274 0.03698547 0.64441657 C C015 1.00 0.20286692 0.54752895 0.55831407 C C016 1.00 0.29857566 0.94913952 0.57508315 C C017 1.00 0.96327937 0.43415298 0.50579022 C C018 1.00 0.79499427 0.47411218 0.66035790 C C019 1.00 0.52512020 0.99528727 0.47460650 C C020 1.00 0.52901930 0.78030593 0.61584948 C C021 1.00 0.49831840 0.94913217 0.31910522 C C022 1.00 0.94280962 0.71733170 0.59796424 C C023 1.00 0.10371962 0.29357860 0.64728743 C C024 1.00 0.47448251 0.94705012 0.57407778 N N001 1.00 0.40668054 0.85450114 0.26800573 N N002 1.00 0.89502317 0.65805883 0.94719639 N N003 1.00 0.55760655 0.16328009 0.93829122 N N004 1.00 0.06799132 0.33283248 0.28426771 H H001 1.00 0.64918318 0.01817311 0.47083464 H H002 1.00 0.15751096 0.22562380 0.60540451 H H003 1.00 0.18791455 0.30374276 0.69954663 H H004 1.00 0.00668891 0.22566202 0.68061426 H H005 1.00 0.28870329 0.47587989 0.53596754 H H006 1.00 0.17861372 0.64848714 0.50227651 H H007 1.00 0.25573037 0.58947526 0.61328676 H H008 1.00 0.25270663 0.06721117 0.55156137 H H009 1.00 0.46983547 0.69773113 0.58408425 H H010 1.00 0.65144575 0.76798354 0.60612282 H H011 1.00 0.50664810 0.74364306 0.68809706 H H012 1.00 0.46892096 0.10563952 0.44171687 H H013 1.00 0.34255085 0.07649963 0.70904716 H H014 1.00 0.34797057 0.12340020 0.87728091 H H015 1.00 0.66044924 0.10446637 0.79179843 H H016 1.00 0.52694043 0.25738099 0.75677020 H H017 1.00 0.36790676 0.83536834 0.43263232 H H018 1.00 0.56055175 0.77366750 0.43839210 H H019 1.00 0.44993972 0.06684769 0.30056086 H H020 1.00 0.61640572 0.95453859 0.29528855 H H021 1.00 0.47389512 0.96046745 0.90581052 H H022 1.00 0.51926498 0.13012260 0.00332840 H H023 1.00 0.72907358 0.49571540 0.59711250 H H024 1.00 0.79964241 0.34821379 0.68923376 H H025 1.00 0.72934893 0.52477441 0.70657413 H H026 1.00 0.87006372 0.77722216 0.63601915 H H027 1.00 0.25469443 0.89896015 0.64250940 H H028 1.00 0.46405843 0.91717629 0.75406020 H H029 1.00 0.25063955 0.88086565 0.53050095 H H030 1.00 0.96084861 0.44910306 0.91756435 H H031 1.00 0.73971991 0.93111084 0.69730391 H H032 1.00 0.67283570 0.13497020 0.93854504 H H033 1.00 0.41726240 0.89624936 0.19966930 H H034 1.00 0.44004234 0.73825972 0.28381939 H H035 1.00 0.29119371 0.85849707 0.28288027 H H036 1.00 0.54781963 0.28411068 0.91842426 H H037 1.00 0.83543489 0.64070614 0.78450955 H H038 1.00 0.07914400 0.24530751 0.46451748 H H039 1.00 0.16677653 0.42927259 0.42627268 H H040 1.00 0.86113853 0.33393622 0.35251961 H H041 1.00 0.95214553 0.51847634 0.31756530 H H042 1.00 0.05373060 0.77616581 0.59150974 H H043 1.00 0.11191812 0.58591697 0.91443243 H H044 1.00 0.91382302 0.61854892 0.01537967 H H045 1.00 0.91810174 0.77692002 0.93073416 H H046 1.00 0.02224946 0.36242855 0.21986779 H H047 1.00 0.17901383 0.37547489 0.28279009 H H048 1.00 0.86505458 0.35679241 0.52707768 H H049 1.00 0.91615421 0.54796969 0.47022346 H H050 1.00 0.02147878 0.40888778 0.77934180 H H051 1.00 0.15562557 0.55510260 0.73499507 H H052 1.00 0.00332360 0.75529033 0.77371570 H H053 1.00 0.07253609 0.21167866 0.30288514 H H054 1.00 0.77941291 0.64290142 0.93402113 H H055 1.00 0.59755487 0.26484839 0.51661523 H H056 1.00 0.40219423 0.25288160 0.54514120 H H057 1.00 0.53851949 0.31586496 0.61516242 H H058 1.00 0.76985552 0.13419074 0.66594728 H H059 1.00 0.77490703 0.02682946 0.58340431 H H060 1.00 0.89171300 0.73457947 0.53037308 # ================================================== ####### (Aro-0)SnI4 ####### # ================================================== data_(Aro-0)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.43379156 _cell_length_b 8.58304195 _cell_length_c 10.11838861 _cell_angle_alpha 92.5992 _cell_angle_beta 90.0019 _cell_angle_gamma 90.0005 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.99962382 0.00151997 0.16160504 Sn Sn002 1.00 0.49971324 0.50151513 0.16160953 I I001 1.00 0.17485936 0.67915249 0.15891093 I I002 1.00 0.82440491 0.32400982 0.16470771 I I003 1.00 0.32449573 0.17913700 0.15891935 I I004 1.00 0.67494813 0.82400007 0.16470129 I I005 1.00 0.00515348 0.01164225 0.46988175 I I006 1.00 0.49426227 0.51162056 0.46989448 I I007 1.00 0.50494147 0.49172324 0.85329626 I I008 1.00 0.99436308 0.99172094 0.85328458 C C001 1.00 0.44576564 0.94241333 0.77589779 C C002 1.00 0.38411763 0.88497997 0.65643627 C C003 1.00 0.43921899 0.94524187 0.54011571 C C004 1.00 0.55367477 0.06084437 0.54812448 C C005 1.00 0.56022773 0.05800476 0.78391394 C C006 1.00 0.61533744 0.11826242 0.66758453 C C007 1.00 0.93910787 0.55799558 0.78391538 C C008 1.00 0.05357369 0.44242041 0.77591378 C C009 1.00 0.94571862 0.56086140 0.54812632 C C010 1.00 0.06018155 0.44527878 0.54013655 C C011 1.00 0.88401959 0.61826482 0.66758178 C C012 1.00 0.11526730 0.38500400 0.65645889 N N001 1.00 0.61355276 0.12611392 0.42751612 N N002 1.00 0.38579059 0.87716927 0.89647555 N N003 1.00 0.11351169 0.37714858 0.89649295 N N004 1.00 0.88584658 0.62613644 0.42751416 H H001 1.00 0.41118667 0.75763903 0.89707366 H H002 1.00 0.56509206 0.07334741 0.34364333 H H003 1.00 0.73646514 0.11130525 0.42211028 H H004 1.00 0.43419732 0.92991083 0.98038147 H H005 1.00 0.26288469 0.89203294 0.90178958 H H006 1.00 0.60633745 0.10104171 0.87875890 H H007 1.00 0.70509606 0.20876805 0.67054656 H H008 1.00 0.29436398 0.79446797 0.65349203 H H009 1.00 0.39309439 0.90221640 0.44527408 H H010 1.00 0.20502873 0.29450447 0.65353027 H H011 1.00 0.91136465 0.74564687 0.42688811 H H012 1.00 0.08806094 0.25763033 0.89709777 H H013 1.00 0.79425909 0.70875935 0.67052930 H H014 1.00 0.89296897 0.60102052 0.87875664 H H015 1.00 0.93427475 0.57333466 0.34364368 H H016 1.00 0.76292960 0.61136594 0.42211522 H H017 1.00 0.23641917 0.39195489 0.90181998 H H018 1.00 0.06513384 0.42991255 0.98039786 H H019 1.00 0.10633737 0.40226733 0.44530128 H H020 1.00 0.58807956 0.24563402 0.42690508 # ================================================== # ###### (Aro-1)SnI4 ########## # ================================================== data_(Aro-1)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.52406337 _cell_length_b 8.49857773 _cell_length_c 11.84968580 _cell_angle_alpha 90.5248 _cell_angle_beta 90.0362 _cell_angle_gamma 90.0045 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00149745 0.00289713 0.13441152 Sn Sn002 1.00 0.50093333 0.50264653 0.13429883 I I001 1.00 0.99002316 0.98678964 0.86564579 I I002 1.00 0.48894389 0.51910528 0.40306980 I I003 1.00 0.01367794 0.01975388 0.40318792 I I004 1.00 0.51159447 0.48556295 0.86563016 I I005 1.00 0.30428153 0.19909101 0.12639539 I I006 1.00 0.80382699 0.30596110 0.14216979 I I007 1.00 0.19852454 0.69939571 0.12572029 I I008 1.00 0.69902243 0.80563329 0.14286384 C C001 1.00 0.59586874 0.88998881 0.68773819 C C002 1.00 0.02262016 0.46242010 0.87434352 C C003 1.00 0.47905006 0.96083798 0.87521198 C C004 1.00 0.52629587 0.04256065 0.39411513 C C005 1.00 0.39430608 0.08929921 0.69652100 C C006 1.00 0.40960378 0.11324968 0.58159553 C C007 1.00 0.48755471 0.97770255 0.74998349 C C008 1.00 0.01427855 0.47944622 0.74910596 C C009 1.00 0.61113239 0.91389322 0.57277809 C C010 1.00 0.09339785 0.61431983 0.58075919 C C011 1.00 0.98487622 0.52698652 0.51833934 C C012 1.00 0.97692245 0.54376305 0.39307111 C C013 1.00 0.10823268 0.59052519 0.69578429 C C014 1.00 0.89091555 0.41592806 0.57166600 C C015 1.00 0.90571496 0.39216471 0.68669445 C C016 1.00 0.51788797 0.02552892 0.51933580 N N001 1.00 0.41454993 0.92756933 0.34045055 N N002 1.00 0.58909595 0.07744536 0.92888207 N N003 1.00 0.08813546 0.42803269 0.33980380 N N004 1.00 0.91235927 0.57870582 0.92803587 H H001 1.00 0.29981454 0.95091163 0.36493081 H H002 1.00 0.70417000 0.05544104 0.90457229 H H003 1.00 0.58496694 0.07093653 0.01522412 H H004 1.00 0.44110840 0.81271481 0.36249456 H H005 1.00 0.41855035 0.93427726 0.25411326 H H006 1.00 0.49121991 0.15957872 0.36659581 H H007 1.00 0.64281537 0.01564135 0.36110693 H H008 1.00 0.51559806 0.84438538 0.90292431 H H009 1.00 0.36208595 0.98624286 0.90806047 H H010 1.00 0.69569478 0.84595835 0.52426282 H H011 1.00 0.66814462 0.80285481 0.72932046 H H012 1.00 0.30972291 0.15721118 0.74505992 H H013 1.00 0.33736109 0.20042679 0.53999147 H H014 1.00 0.01274208 0.66050378 0.36548856 H H015 1.00 0.19302760 0.65809343 0.74442804 H H016 1.00 0.16623130 0.70102264 0.53926275 H H017 1.00 0.98620799 0.34584074 0.90187853 H H018 1.00 0.13951085 0.48794391 0.90737187 H H019 1.00 0.91669433 0.57217772 0.01437783 H H020 1.00 0.93995085 0.69324985 0.90584410 H H021 1.00 0.08427439 0.43443535 0.25344738 H H022 1.00 0.20296124 0.45092120 0.36441752 H H023 1.00 0.79730087 0.55632846 0.90377476 H H024 1.00 0.06105746 0.31337655 0.36202892 H H025 1.00 0.83285657 0.30545581 0.72817562 H H026 1.00 0.80617621 0.34830763 0.52299929 H H027 1.00 0.86034273 0.51742606 0.35981695 H H028 1.00 0.56120120 0.19189341 0.90665418 # ================================================== ####### (Aro-2)SnI4 ########### # ================================================== data_(Aro-2)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.26124604 _cell_length_b 8.61965776 _cell_length_c 13.55397570 _cell_angle_alpha 70.1316 _cell_angle_beta 89.9906 _cell_angle_gamma 89.9857 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.99555086 0.99746046 0.11468391 Sn Sn002 1.00 0.49551510 0.49802318 0.11459103 I I001 1.00 0.48768718 0.62421268 0.86405314 I I002 1.00 0.98849147 0.87126984 0.36529205 I I003 1.00 0.50401325 0.37266363 0.36477237 I I004 1.00 0.00356273 0.12305017 0.86441930 I I005 1.00 0.31281673 0.18477656 0.11470886 I I006 1.00 0.81277401 0.31073739 0.11473617 I I007 1.00 0.17764611 0.68349461 0.11519681 I I008 1.00 0.67782939 0.81211680 0.11389541 C C001 1.00 0.01530103 0.38249902 0.37541052 C C002 1.00 0.96153205 0.71168143 0.73893139 C C003 1.00 0.03574413 0.28327353 0.49139359 C C004 1.00 0.01495060 0.39139789 0.55696174 C C005 1.00 0.15085195 0.44950061 0.59440448 C C006 1.00 0.98227458 0.60397021 0.67308474 C C007 1.00 0.36207443 0.05376415 0.65144757 C C008 1.00 0.13502971 0.55396855 0.65236868 C C009 1.00 0.97555741 0.61047944 0.85503317 C C010 1.00 0.84634401 0.54596627 0.63557596 C C011 1.00 0.51460581 0.10435721 0.67209620 C C012 1.00 0.48311100 0.89173240 0.55594182 C C013 1.00 0.86218095 0.44153716 0.57759352 C C014 1.00 0.53483354 0.21238388 0.73777130 C C015 1.00 0.46301754 0.78392436 0.49010746 C C016 1.00 0.34683559 0.94928659 0.59345119 C C017 1.00 0.65083339 0.04673879 0.63463190 C C018 1.00 0.63560514 0.94224690 0.57663930 C C019 1.00 0.47673836 0.88515362 0.37398124 C C020 1.00 0.51508730 0.11270374 0.85373348 N N001 1.00 0.09398714 0.29265487 0.31187695 N N002 1.00 0.39799417 0.79413912 0.31121094 N N003 1.00 0.59315190 0.20275518 0.91733062 N N004 1.00 0.89687802 0.70149023 0.91786296 H H001 1.00 0.65653378 0.26565244 0.72540589 H H002 1.00 0.25503671 0.09572254 0.68179680 H H003 1.00 0.22767030 0.91129346 0.57629423 H H004 1.00 0.55306224 0.68464970 0.51015805 H H005 1.00 0.34297213 0.72695582 0.50454704 H H006 1.00 0.44780047 0.31444357 0.71564224 H H007 1.00 0.38832381 0.09164912 0.87747094 H H008 1.00 0.75539877 0.39921200 0.54725573 H H009 1.00 0.60225123 0.90969940 0.34795905 H H010 1.00 0.41346780 0.00271759 0.35542765 H H011 1.00 0.57222895 0.14464706 0.99594548 H H012 1.00 0.24177721 0.59640847 0.68266682 H H013 1.00 0.27020025 0.41198607 0.57714461 H H014 1.00 0.72696267 0.58352640 0.65275818 H H015 1.00 0.74259292 0.90014235 0.54634960 H H016 1.00 0.57564363 0.99346570 0.87395755 H H017 1.00 0.76998836 0.08459595 0.65189529 H H018 1.00 0.71720872 0.20582450 0.90543071 H H019 1.00 0.07500168 0.50219434 0.35490208 H H020 1.00 0.15779323 0.23082553 0.50358373 H H021 1.00 0.27423083 0.78917489 0.32456336 H H022 1.00 0.41637194 0.85282912 0.23238185 H H023 1.00 0.55164383 0.32321447 0.89801721 H H024 1.00 0.44103579 0.67434273 0.32992438 H H025 1.00 0.91533775 0.64281416 0.99668024 H H026 1.00 0.93980740 0.82131851 0.89913261 H H027 1.00 0.05292285 0.17203726 0.33124476 H H028 1.00 0.07312124 0.35064812 0.23325014 H H029 1.00 0.77309559 0.70634306 0.90457513 H H030 1.00 0.21803441 0.29004448 0.32378428 H H031 1.00 0.84121863 0.76811211 0.72458620 H H032 1.00 0.05112138 0.81135326 0.71882028 H H033 1.00 0.91242785 0.49283596 0.87366640 H H034 1.00 0.10112588 0.58604756 0.88091041 H H035 1.00 0.88838572 0.40256141 0.35189385 H H036 1.00 0.94941427 0.18060012 0.51382983 # ================================================== ####### (CyHex-0)SnI4 ########## # ================================================== data_(CyHex-0)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.80974109 _cell_length_b 8.06820790 _cell_length_c 10.91450635 _cell_angle_alpha 84.3355 _cell_angle_beta 89.9222 _cell_angle_gamma 89.9866 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.99839820 0.00298825 0.15400648 Sn Sn002 1.00 0.49890169 0.50294213 0.15393537 I I001 1.00 0.18310393 0.67373179 0.18738186 I I002 1.00 0.81542635 0.33304623 0.12042284 I I003 1.00 0.31422090 0.17368224 0.18770958 I I004 1.00 0.68220200 0.83296959 0.12005899 I I005 1.00 0.97884210 0.99988743 0.44211852 I I006 1.00 0.51844447 0.50007195 0.44193500 I I007 1.00 0.47966984 0.50528753 0.86583333 I I008 1.00 0.01728100 0.00576169 0.86582852 C C001 1.00 0.43792658 0.99528741 0.77734030 C C002 1.00 0.39073536 0.04214151 0.55169778 C C003 1.00 0.37037720 0.11377139 0.67463752 C C004 1.00 0.62540269 0.89170612 0.63311486 C C005 1.00 0.55795780 0.01034296 0.53046341 C C006 1.00 0.60513425 0.96333577 0.75606367 C C007 1.00 0.10622086 0.54235274 0.55145846 C C008 1.00 0.89192482 0.46368326 0.75641977 C C009 1.00 0.87132584 0.39220422 0.63349578 C C010 1.00 0.12689111 0.61374517 0.67441122 C C011 1.00 0.05913696 0.49550072 0.77729851 C C012 1.00 0.93901003 0.51046945 0.53058446 N N001 1.00 0.41674194 0.06406280 0.89860555 N N002 1.00 0.57929022 0.94187623 0.40910627 N N003 1.00 0.08007034 0.56465507 0.89839328 N N004 1.00 0.91818128 0.44127077 0.40949000 H H001 1.00 0.34489634 0.12847536 0.47737024 H H002 1.00 0.65092587 0.87698285 0.83038724 H H003 1.00 0.37608459 0.87680544 0.78525745 H H004 1.00 0.74596419 0.87126538 0.61613274 H H005 1.00 0.66887267 0.08031467 0.75656624 H H006 1.00 0.56767095 0.77085191 0.63601034 H H007 1.00 0.69319043 0.94405613 0.38611318 H H008 1.00 0.42802667 0.23471267 0.67170395 H H009 1.00 0.32707464 0.92514021 0.55118666 H H010 1.00 0.52043540 0.00964373 0.33941219 H H011 1.00 0.30286953 0.06192556 0.92170428 H H012 1.00 0.47570060 0.99650194 0.96834335 H H013 1.00 0.61974401 0.12885134 0.52271615 H H014 1.00 0.24980940 0.13406850 0.69161641 H H015 1.00 0.87717048 0.62896574 0.52252644 H H016 1.00 0.92862311 0.27108457 0.63620949 H H017 1.00 0.16993722 0.42540649 0.55054766 H H018 1.00 0.84622973 0.37728667 0.83084249 H H019 1.00 0.02136806 0.49695709 0.96833526 H H020 1.00 0.19391818 0.56311798 0.92125794 H H021 1.00 0.80433863 0.44272413 0.38660054 H H022 1.00 0.97686734 0.50896530 0.33954551 H H023 1.00 0.04393838 0.68743765 0.89524892 H H024 1.00 0.95430250 0.31850542 0.41267204 H H025 1.00 0.12093112 0.37697752 0.78532993 H H026 1.00 0.24757216 0.63348997 0.69108868 H H027 1.00 0.82824714 0.58068420 0.75726446 H H028 1.00 0.54374593 0.81896276 0.41195643 H H029 1.00 0.15186786 0.62883715 0.47703184 H H030 1.00 0.06966076 0.73492832 0.67173984 H H031 1.00 0.75065913 0.37230742 0.61680434 H H032 1.00 0.45232272 0.18700918 0.89552986 # ================================================== ####### (CyHex-1)SnI4 ########### # ================================================== data_(CyHex-1)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.47846937 _cell_length_b 8.51148200 _cell_length_c 12.02366235 _cell_angle_alpha 86.6752 _cell_angle_beta 85.7967 _cell_angle_gamma 90.6571 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.99940473 0.00463838 0.13192969 Sn Sn002 1.00 0.49844578 0.50442465 0.13200187 I I001 1.00 0.01884266 0.02910572 0.86583120 I I002 1.00 0.98186333 0.98106390 0.39794568 I I003 1.00 0.46637775 0.50839636 0.39695702 I I004 1.00 0.52791328 0.49993753 0.86722392 I I005 1.00 0.30981436 0.19478382 0.12309527 I I006 1.00 0.80646265 0.31198861 0.13146903 I I007 1.00 0.19140285 0.69746315 0.13058085 I I008 1.00 0.68870640 0.81366314 0.14146410 C C001 1.00 0.63699943 0.07632907 0.68085183 C C002 1.00 0.86580644 0.58631602 0.57895814 C C003 1.00 0.94208025 0.46878034 0.39849232 C C004 1.00 0.99321299 0.49961295 0.75346734 C C005 1.00 0.06811041 0.37263337 0.57481853 C C006 1.00 0.12687646 0.42540677 0.68353307 C C007 1.00 0.59602416 0.12167878 0.56228598 C C008 1.00 0.99955435 0.51206066 0.50911093 C C009 1.00 0.92442193 0.63895430 0.68778951 C C010 1.00 0.48031670 0.03711140 0.39191180 C C011 1.00 0.52163500 0.97165099 0.87190914 C C012 1.00 0.40621930 0.88693806 0.70149861 C C013 1.00 0.48808715 0.02274127 0.75335284 C C014 1.00 0.51396385 0.98594291 0.51045014 C C015 1.00 0.05129161 0.54301593 0.86387431 C C016 1.00 0.36509222 0.93236132 0.58299231 N N001 1.00 0.38908102 0.91346838 0.33983231 N N002 1.00 0.92388356 0.62387418 0.93044735 N N003 1.00 0.06999552 0.38801916 0.33232025 N N004 1.00 0.61140297 0.09596878 0.92437427 H H001 1.00 0.70281917 0.15851286 0.51019896 H H002 1.00 0.51718094 0.22307056 0.56341672 H H003 1.00 0.72360402 0.98111591 0.68022025 H H004 1.00 0.59574752 0.88635213 0.50691205 H H005 1.00 0.69400436 0.17753956 0.71490166 H H006 1.00 0.27851874 0.02760741 0.58370144 H H007 1.00 0.41207342 0.94799854 0.92426682 H H008 1.00 0.58986983 0.05964412 0.33934655 H H009 1.00 0.17478323 0.32574793 0.73114706 H H010 1.00 0.59279300 0.86543905 0.87486430 H H011 1.00 0.56737357 0.20762545 0.90870345 H H012 1.00 0.16661228 0.32060342 0.52631744 H H013 1.00 0.22404115 0.51173616 0.66480928 H H014 1.00 0.89843809 0.41015457 0.77191823 H H015 1.00 0.09439176 0.60150300 0.49086756 H H016 1.00 0.81820303 0.68613654 0.53132676 H H017 1.00 0.40622329 0.12226554 0.75684406 H H018 1.00 0.41009879 0.14395594 0.38895811 H H019 1.00 0.29956615 0.84977007 0.75364611 H H020 1.00 0.73002155 0.09720083 0.89621099 H H021 1.00 0.30809516 0.83113887 0.54896613 H H022 1.00 0.60745208 0.07408833 0.00930960 H H023 1.00 0.39302136 0.93504376 0.25487396 H H024 1.00 0.43196866 0.80136587 0.35568166 H H025 1.00 0.27057204 0.91347710 0.36811376 H H026 1.00 0.76844917 0.50016083 0.59749518 H H027 1.00 0.81335141 0.57586025 0.92075533 H H028 1.00 0.94310965 0.61589205 0.01378488 H H029 1.00 0.05067761 0.39510959 0.24897917 H H030 1.00 0.18023665 0.43674401 0.34184983 H H031 1.00 0.07141550 0.26936058 0.35685879 H H032 1.00 0.92328175 0.74275092 0.90641641 H H033 1.00 0.82577690 0.69072763 0.73634978 H H034 1.00 0.97700781 0.27979716 0.59271155 H H035 1.00 0.08378151 0.43857175 0.91378896 H H036 1.00 0.90988164 0.57326365 0.34847847 H H037 1.00 0.83997291 0.38835519 0.40882818 H H038 1.00 0.15336993 0.62345757 0.85315753 H H039 1.00 0.48524708 0.78569547 0.70024089 H H040 1.00 0.01537289 0.73195519 0.66999237 # ================================================== ####### (CyHex-2)SnI4 ######### # ================================================== data_(CyHex-2)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.10867453 _cell_length_b 8.58716692 _cell_length_c 14.82762329 _cell_angle_alpha 76.4536 _cell_angle_beta 95.2902 _cell_angle_gamma 91.1551 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00000856 0.00267155 0.11188583 Sn Sn002 1.00 0.49995760 0.50267770 0.11191920 I I001 1.00 0.46402283 0.56995209 0.88910155 I I002 1.00 0.18174674 0.68635915 0.12190170 I I003 1.00 0.67799844 0.82424476 0.08539028 I I004 1.00 0.00925089 0.08483019 0.88747215 I I005 1.00 0.53593933 0.43548459 0.33472944 I I006 1.00 0.99099642 0.92039519 0.33637134 I I007 1.00 0.81810086 0.31887521 0.10189357 I I008 1.00 0.32196406 0.18106488 0.13846175 C C001 1.00 0.09616194 0.36058052 0.46346007 C C002 1.00 0.50487063 0.05451455 0.86649914 C C003 1.00 0.95509715 0.56852173 0.86180070 C C004 1.00 0.04483090 0.43670790 0.36203912 C C005 1.00 0.06937593 0.47049931 0.52824859 C C006 1.00 0.13806526 0.39067804 0.62731216 C C007 1.00 0.40343362 0.85650179 0.60952354 C C008 1.00 0.90390138 0.64471958 0.76037482 C C009 1.00 0.52363805 0.05154613 0.70111898 C C010 1.00 0.49541272 0.95104941 0.35736400 C C011 1.00 0.59695567 0.14905040 0.61436838 C C012 1.00 0.47672420 0.95402598 0.52275964 C C013 1.00 0.36821753 0.96175721 0.67504349 C C014 1.00 0.93069795 0.53482171 0.69557665 C C015 1.00 0.11255688 0.49015566 0.69754568 C C016 1.00 0.88752087 0.51518192 0.52627539 C C017 1.00 0.86201303 0.61465170 0.59651501 C C018 1.00 0.51163096 0.85051552 0.45573888 C C019 1.00 0.63214435 0.04381146 0.54882665 C C020 1.00 0.48869452 0.15505888 0.76812851 N N001 1.00 0.89470891 0.66826157 0.92204346 N N002 1.00 0.55532496 0.86313118 0.29149663 N N003 1.00 0.10528500 0.33701360 0.30179206 N N004 1.00 0.44486403 0.14236907 0.93236872 H H001 1.00 0.86087017 0.42344399 0.71900309 H H002 1.00 0.72990146 0.63889550 0.59642916 H H003 1.00 0.92282852 0.73153717 0.57485501 H H004 1.00 0.81379821 0.40504741 0.54126822 H H005 1.00 0.27266946 0.05029611 0.64051849 H H006 1.00 0.84119200 0.58170438 0.45648505 H H007 1.00 0.18626098 0.60030051 0.68253802 H H008 1.00 0.22811367 0.32912210 0.47054100 H H009 1.00 0.31830036 0.88965989 0.73773794 H H010 1.00 0.72771070 0.95527562 0.58333239 H H011 1.00 0.43293693 0.94398843 0.87394314 H H012 1.00 0.42438969 0.75003553 0.46117484 H H013 1.00 0.63642130 0.79949842 0.47312770 H H014 1.00 0.36391671 0.20610111 0.75071893 H H015 1.00 0.56734952 0.06155970 0.34989081 H H016 1.00 0.36619167 0.98248499 0.33451758 H H017 1.00 0.63407329 0.02308977 0.88936790 H H018 1.00 0.31659498 0.14713916 0.92525582 H H019 1.00 0.15890668 0.42364867 0.76733472 H H020 1.00 0.07725560 0.27379121 0.64897612 H H021 1.00 0.48932215 0.75976636 0.64590473 H H022 1.00 0.57594847 0.25553338 0.76270831 H H023 1.00 0.28943819 0.79887331 0.58817839 H H024 1.00 0.09947756 0.55537929 0.34022231 H H025 1.00 0.61749483 0.96133755 0.73701921 H H026 1.00 0.48045424 0.08528468 0.00014608 H H027 1.00 0.51977611 0.92023113 0.22371428 H H028 1.00 0.68361043 0.85830383 0.29860523 H H029 1.00 0.48700639 0.25928848 0.92141760 H H030 1.00 0.51311130 0.74625929 0.30244030 H H031 1.00 0.91065343 0.44701633 0.34678585 H H032 1.00 0.27017659 0.36643884 0.62739273 H H033 1.00 0.06546432 0.21927085 0.31983794 H H034 1.00 0.06420074 0.38109862 0.23297430 H H035 1.00 0.93591220 0.62426523 0.99084935 H H036 1.00 0.93450352 0.78601266 0.90394300 H H037 1.00 0.77196873 0.67626703 0.75325487 H H038 1.00 0.97261000 0.75696127 0.73863592 H H039 1.00 0.02755407 0.24829487 0.48524825 H H040 1.00 0.08925643 0.55806458 0.87709775 H H041 1.00 0.90031770 0.44990264 0.88358946 H H042 1.00 0.23349035 0.33816523 0.30664725 H H043 1.00 0.76650533 0.66706141 0.91725723 H H044 1.00 0.68203639 0.11593013 0.48612947 H H045 1.00 0.51110718 0.24582448 0.57798944 H H046 1.00 0.71097489 0.20662849 0.63572690 H H047 1.00 0.38285056 0.04423066 0.48687980 H H048 1.00 0.13921286 0.58186878 0.50481224 # ================================================== ####### (Bicyc_0)SnI4 ######### # ================================================== data_(Bicyc_0)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.86622306 _cell_length_b 8.87671851 _cell_length_c 10.22913100 _cell_angle_alpha 89.8637 _cell_angle_beta 92.7315 _cell_angle_gamma 91.2184 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00135213 0.98987362 0.16435585 Sn Sn002 1.00 0.51416749 0.48839298 0.14541994 I I001 1.00 0.99872518 0.01975676 0.87132458 I I002 1.00 0.18547364 0.69043236 0.14990588 I I003 1.00 0.69025917 0.80857938 0.14550268 I I004 1.00 0.51245996 0.51663236 0.44183614 I I005 1.00 0.81364594 0.31522360 0.16225687 I I006 1.00 0.99509431 0.97829029 0.46580961 I I007 1.00 0.49868632 0.47748846 0.84584226 I I008 1.00 0.31910348 0.18156947 0.16672835 C C001 1.00 0.55403724 0.07667849 0.55660691 C C002 1.00 0.17213787 0.59466292 0.60681419 C C003 1.00 0.50073475 0.84325511 0.68337080 C C004 1.00 0.33651116 0.06668752 0.70110973 C C005 1.00 0.98085539 0.40822792 0.77247281 C C006 1.00 0.84967969 0.61317203 0.64437108 C C007 1.00 0.54223757 0.90552515 0.54861674 C C008 1.00 0.90832362 0.54814534 0.51713232 C C009 1.00 0.06055432 0.47778455 0.54832728 C C010 1.00 0.39826414 0.13953540 0.57720641 C C011 1.00 0.66190645 0.12729664 0.66972090 C C012 1.00 0.59893555 0.07276038 0.80008815 C C013 1.00 0.04237807 0.34774707 0.64453953 C C014 1.00 0.45937417 0.97442024 0.76970111 C C015 1.00 0.11242066 0.65381381 0.73571607 C C016 1.00 0.96025634 0.57723391 0.75854461 N N001 1.00 0.61356977 0.13438181 0.43063019 N N002 1.00 0.89707107 0.63399698 0.88236676 N N003 1.00 0.11946861 0.41809619 0.42297600 N N004 1.00 0.40309273 0.91559884 0.89715725 H H001 1.00 0.40749299 0.76141170 0.67278511 H H002 1.00 0.59553868 0.78388306 0.73035361 H H003 1.00 0.84029678 0.73577085 0.63606431 H H004 1.00 0.40861806 0.26166195 0.58907010 H H005 1.00 0.32188153 0.11492900 0.49221569 H H006 1.00 0.30055613 0.15300084 0.76837493 H H007 1.00 0.23776929 0.99522902 0.67536956 H H008 1.00 0.28146324 0.54277638 0.62610505 H H009 1.00 0.68368410 0.00828877 0.85585995 H H010 1.00 0.67209949 0.25063819 0.66883576 H H011 1.00 0.77381711 0.08144649 0.65744598 H H012 1.00 0.37810179 0.00295925 0.95885505 H H013 1.00 0.18743021 0.68674621 0.53685605 H H014 1.00 0.19212363 0.62830600 0.81771620 H H015 1.00 0.73788778 0.56570364 0.66263753 H H016 1.00 0.57014218 0.16851320 0.86050995 H H017 1.00 0.05921184 0.38543792 0.85583907 H H018 1.00 0.72218576 0.09735331 0.41953664 H H019 1.00 0.15104389 0.29449289 0.66391008 H H020 1.00 0.30598936 0.85143298 0.88438459 H H021 1.00 0.61382891 0.25137437 0.42827628 H H022 1.00 0.09800841 0.77547939 0.73006602 H H023 1.00 0.48362909 0.85231808 0.94726076 H H024 1.00 0.54668856 0.09935654 0.35076173 H H025 1.00 0.82931647 0.46291143 0.47559774 H H026 1.00 0.91882066 0.63688820 0.44330922 H H027 1.00 0.78957426 0.58985482 0.89346073 H H028 1.00 0.96387536 0.60607974 0.96390254 H H029 1.00 0.05904588 0.32422279 0.39046312 H H030 1.00 0.11274737 0.49788655 0.34914018 H H031 1.00 0.89310843 0.75087780 0.88174974 H H032 1.00 0.23255347 0.39254089 0.43391352 H H033 1.00 0.45598517 0.87310266 0.47303218 H H034 1.00 0.64876853 0.85950138 0.51891402 H H035 1.00 0.87332192 0.35280662 0.79355921 H H036 1.00 0.96590456 0.26171706 0.60107415 # ================================================== ####### (Bicyc-1)SnI4 ########## # ================================================== data_(Bicyc-1)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.52754497 _cell_length_b 8.50299128 _cell_length_c 12.58000283 _cell_angle_alpha 91.2315 _cell_angle_beta 91.0505 _cell_angle_gamma 88.9584 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00705200 0.00505706 0.14334818 Sn Sn002 1.00 0.52700793 0.49057509 0.13752141 I I001 1.00 0.51606926 0.48711858 0.88636095 I I002 1.00 0.49773070 0.50850312 0.38327680 I I003 1.00 0.95434789 0.97673303 0.39308730 I I004 1.00 0.00589280 0.00915611 0.89762174 I I005 1.00 0.34166916 0.18362866 0.13971793 I I006 1.00 0.85737942 0.33832475 0.15015798 I I007 1.00 0.22520114 0.70628075 0.13007556 I I008 1.00 0.71505908 0.80854740 0.11563899 C C001 1.00 0.34853302 0.10493899 0.71426468 C C002 1.00 0.86228265 0.61919615 0.70101843 C C003 1.00 0.88630216 0.62072926 0.57941266 C C004 1.00 0.93935883 0.33735138 0.60266223 C C005 1.00 0.99406201 0.44461236 0.42915887 C C006 1.00 0.99679280 0.52467098 0.75372459 C C007 1.00 0.45328138 0.01803502 0.53752849 C C008 1.00 0.30485198 0.06956534 0.59723545 C C009 1.00 0.50262673 0.01794533 0.74292729 C C010 1.00 0.99784138 0.48418321 0.54725893 C C011 1.00 0.16197489 0.52520939 0.59041908 C C012 1.00 0.14969153 0.58289591 0.70703978 C C013 1.00 0.97685288 0.35123772 0.72169081 C C014 1.00 0.50150511 0.85337730 0.57491261 C C015 1.00 0.49567538 0.84962367 0.69692401 C C016 1.00 0.58425554 0.13174574 0.57057190 C C017 1.00 0.63453027 0.10317715 0.68719361 C C018 1.00 0.99173662 0.54608520 0.87380380 C C019 1.00 0.41542498 0.02166800 0.41927089 C C020 1.00 0.53558354 0.01851386 0.86193967 N N001 1.00 0.05793332 0.56910899 0.36074401 N N002 1.00 0.53667453 0.94031661 0.35222982 N N003 1.00 0.09917454 0.43133330 0.92941862 N N004 1.00 0.42659935 0.91487579 0.91959976 H H001 1.00 0.25309316 0.06996904 0.76494025 H H002 1.00 0.68542518 0.11631181 0.51883515 H H003 1.00 0.54088074 0.25271018 0.56058432 H H004 1.00 0.36515504 0.23124458 0.72863100 H H005 1.00 0.74334401 0.03265070 0.69176628 H H006 1.00 0.65674494 0.21504630 0.72882696 H H007 1.00 0.59239761 0.77820141 0.72905081 H H008 1.00 0.38735199 0.79433353 0.72101552 H H009 1.00 0.62041442 0.82440187 0.54816668 H H010 1.00 0.88424371 0.29979463 0.76803506 H H011 1.00 0.65416398 0.97465267 0.87991242 H H012 1.00 0.52230184 0.13653286 0.89710640 H H013 1.00 0.40526241 0.14262039 0.39192180 H H014 1.00 0.30490580 0.96306102 0.40068404 H H015 1.00 0.44549102 0.79705747 0.90102648 H H016 1.00 0.08487534 0.28486268 0.73995221 H H017 1.00 0.93512332 0.73306850 0.55657871 H H018 1.00 0.77392592 0.60822842 0.53689838 H H019 1.00 0.21791513 0.97620258 0.59021655 H H020 1.00 0.42456310 0.76454785 0.53937433 H H021 1.00 0.25117510 0.17287207 0.55980669 H H022 1.00 0.65032733 0.97474254 0.36976928 H H023 1.00 0.24119442 0.42272151 0.58370608 H H024 1.00 0.44558356 0.92755456 0.00025497 H H025 1.00 0.53468566 0.81941209 0.36004420 H H026 1.00 0.51623337 0.96269118 0.27305761 H H027 1.00 0.30949590 0.94286476 0.90555403 H H028 1.00 0.85923221 0.73934142 0.73427844 H H029 1.00 0.81274340 0.33098296 0.58812175 H H030 1.00 0.99101488 0.22962910 0.56841531 H H031 1.00 0.87405962 0.52552596 0.90305319 H H032 1.00 0.87387260 0.42406676 0.40130482 H H033 1.00 0.06338497 0.33803529 0.41172518 H H034 1.00 0.21545306 0.44357159 0.90901035 H H035 1.00 0.09397924 0.45040308 0.01024185 H H036 1.00 0.17872985 0.57320130 0.36688106 H H037 1.00 0.03155051 0.54358234 0.28210676 H H038 1.00 0.06784345 0.31582765 0.91477404 H H039 1.00 0.01309969 0.68117909 0.37723260 H H040 1.00 0.14762223 0.71187914 0.71238182 H H041 1.00 0.25279670 0.54264851 0.75238223 H H042 1.00 0.21349621 0.61706756 0.54311839 H H043 1.00 0.02727825 0.66363902 0.89998796 H H044 1.00 0.75081884 0.56516804 0.71950165 # ================================================== ####### (Bicyc-2)SnI4 ########## # ================================================== data_(Bicyc-2)SnI4 _audit_creation_date 2026-04-30 _cell_length_a 8.45674498 _cell_length_b 8.50210127 _cell_length_c 14.84680473 _cell_angle_alpha 95.0353 _cell_angle_beta 88.5589 _cell_angle_gamma 90.8911 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sn Sn001 1.00 0.00054179 0.00188947 0.11684136 Sn Sn002 1.00 0.50046442 0.50609323 0.11784908 I I001 1.00 0.29735237 0.20750937 0.10405117 I I002 1.00 0.19218935 0.69648007 0.11691300 I I003 1.00 0.01380429 0.03654705 0.32446670 I I004 1.00 0.69140967 0.81332176 0.12092791 I I005 1.00 0.79732837 0.30115561 0.11411819 I I006 1.00 0.49947478 0.50616005 0.33362051 I I007 1.00 0.01425138 0.97586848 0.89761368 I I008 1.00 0.51124687 0.47944961 0.90586247 C C001 1.00 0.97164140 0.51671318 0.36235710 C C002 1.00 0.55173852 0.00468401 0.52711144 C C003 1.00 0.70430883 0.01097343 0.58088221 C C004 1.00 0.96397406 0.63224034 0.44606588 C C005 1.00 0.02873045 0.70298144 0.60636570 C C006 1.00 0.49812410 0.98380365 0.86634143 C C007 1.00 0.46095144 0.02946975 0.36556997 C C008 1.00 0.99488835 0.56416065 0.53558016 C C009 1.00 0.66755376 0.99358796 0.68177565 C C010 1.00 0.00104959 0.46514307 0.86745319 C C011 1.00 0.48305707 0.83666390 0.52582627 C C012 1.00 0.46347346 0.87112021 0.78447747 C C013 1.00 0.88969877 0.39856289 0.65834824 C C014 1.00 0.38314671 0.05660551 0.66864634 C C015 1.00 0.47855580 0.78498551 0.62236119 C C016 1.00 0.43347755 0.11811322 0.57695306 C C017 1.00 0.09154051 0.40252419 0.78279125 C C018 1.00 0.04759275 0.46566164 0.69413476 C C019 1.00 0.17770780 0.41237794 0.62478595 C C020 1.00 0.59322612 0.04922131 0.43238326 C C021 1.00 0.13882165 0.45559192 0.52935650 C C022 1.00 0.49803985 0.92853427 0.69195855 C C023 1.00 0.03849120 0.64590373 0.70158135 C C024 1.00 0.85135243 0.47034847 0.56920374 N N001 1.00 0.51713359 0.09366042 0.28013215 N N002 1.00 0.07476358 0.39444595 0.94464205 N N003 1.00 0.90761025 0.59732059 0.28577715 N N004 1.00 0.42981558 0.90869062 0.94637625 H H001 1.00 0.57363461 0.70200690 0.63171727 H H002 1.00 0.26288384 0.00610592 0.66609084 H H003 1.00 0.38144579 0.15400544 0.72202240 H H004 1.00 0.23987942 0.51493705 0.49837348 H H005 1.00 0.36763942 0.72291925 0.63644583 H H006 1.00 0.18989982 0.28480185 0.62541430 H H007 1.00 0.29066920 0.46535523 0.64687788 H H008 1.00 0.89971493 0.26998236 0.64764954 H H009 1.00 0.79440538 0.42290957 0.70882864 H H010 1.00 0.32975754 0.12954640 0.53546160 H H011 1.00 0.48816363 0.23618193 0.58701540 H H012 1.00 0.42704396 0.90606516 0.34897988 H H013 1.00 0.53026769 0.76300004 0.78997640 H H014 1.00 0.69352260 0.97793392 0.40540374 H H015 1.00 0.63492859 0.17278593 0.43634358 H H016 1.00 0.62433789 0.00245882 0.87720790 H H017 1.00 0.44186845 0.09829027 0.86573834 H H018 1.00 0.35526489 0.09504631 0.38782308 H H019 1.00 0.46829315 0.79388199 0.94679317 H H020 1.00 0.13984497 0.76018450 0.58652918 H H021 1.00 0.93702363 0.79179631 0.60506700 H H022 1.00 0.14111108 0.69833113 0.73709180 H H023 1.00 0.55439564 0.75596160 0.48066036 H H024 1.00 0.33785349 0.83714520 0.78814092 H H025 1.00 0.36390030 0.83299645 0.49794151 H H026 1.00 0.87606368 0.43119783 0.86808584 H H027 1.00 0.75178846 0.91470154 0.70958755 H H028 1.00 0.45769354 0.97035747 0.00660654 H H029 1.00 0.61550139 0.03577272 0.25308314 H H030 1.00 0.43218817 0.08395560 0.23133344 H H031 1.00 0.30751214 0.90581859 0.94277130 H H032 1.00 0.54293531 0.21329999 0.29164393 H H033 1.00 0.01073364 0.59326313 0.88077709 H H034 1.00 0.93443900 0.68402811 0.74289402 H H035 1.00 0.89964852 0.41021965 0.36801347 H H036 1.00 0.09255659 0.48175398 0.34353222 H H037 1.00 0.19377644 0.42290912 0.94701315 H H038 1.00 0.02300041 0.43176180 0.00593426 H H039 1.00 0.95812425 0.70777143 0.28232762 H H040 1.00 0.92521197 0.53243382 0.22467908 H H041 1.00 0.06380156 0.27213357 0.93645991 H H042 1.00 0.78638566 0.60905243 0.29502828 H H043 1.00 0.81761956 0.37718577 0.51716578 H H044 1.00 0.75019935 0.54965079 0.57896156 H H045 1.00 0.08075941 0.27306847 0.77607397 H H046 1.00 0.21704138 0.43030766 0.79379751 H H047 1.00 0.04975263 0.72779316 0.43647183 H H048 1.00 0.84683109 0.68708767 0.45047698 H H049 1.00 0.78091602 0.91637753 0.55150849 H H050 1.00 0.76776484 0.12168367 0.57168375 H H051 1.00 0.67848746 0.10809415 0.72161277 H H052 1.00 0.11294999 0.34899151 0.48482892