############################################## # Avant-garde Materials Simulation # ############################################## data_ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.725543714217649 _cell_length_b 18.535647859314075 _cell_length_c 9.212438404204438 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 104.881703389484429 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.188089725051604 0.128414327001298 -0.216911150915233 C1_0 C -0.211852774534899 0.198881265527189 -0.270334520634095 C3_0 C -0.258709539110698 0.071685245949851 -0.273626191618680 H0_0 H -0.115048121398643 0.119432487855204 -0.128141147135786 C2_0 C -0.305972965318427 0.211487871126503 -0.388036818658847 N0_0 N -0.144492057743470 0.256402945192098 -0.195860673569943 C4_0 C -0.352801673504694 0.084442426249912 -0.388264254222902 H1_0 H -0.239852296431191 0.017744210375656 -0.228889711604633 C5_0 C -0.374952478439729 0.153719276545545 -0.447379780708402 S0_0 S -0.338696855058155 0.299774088808037 -0.461538770318456 C6_0 C -0.088136173485712 0.303023669571630 -0.262445584979384 H4_0 H -0.127764917720665 0.254527555285621 -0.081112632396268 H2_0 H -0.407854227910642 0.040463526280750 -0.432950149042391 H3_0 H -0.446266232889055 0.164109691063146 -0.538557542642121 C7_0 C -0.461191538643274 0.321818232381858 -0.403962699145865 C9_0 C -0.026803359941455 0.365676627016616 -0.163650304303115 O0_0 O -0.084597205245668 0.295139486865900 -0.395680451230989 C8_0 C -0.500575347744169 0.398242280275203 -0.457546203989258 O1_0 O -0.505896722408745 0.281949688484528 -0.333015874133710 C12_0 C 0.079593846639783 0.333954416577818 -0.057546855499742 C18_0 C -0.000254429412805 0.425568911912059 -0.267048341361374 C19_0 C -0.095764285767613 0.400103081516219 -0.063693335053981 C10_0 C -0.551072161162975 0.397683216391640 -0.629541060750889 C11_0 C -0.580120773191496 0.427091742090001 -0.370918102766242 H5_0 H -0.427987312860685 0.432641677519175 -0.434285264656309 C13_0 C 0.163066698276107 0.298565710930616 -0.133413355653999 H12_0 H 0.055346043368534 0.295151785653496 0.017384513999339 H13_0 H 0.118968512375134 0.378062563993106 0.015361840025596 C21_0 C -0.101724394515264 0.466032418454721 -0.358017507317138 H25_0 H 0.043603681337003 0.402562070024294 -0.343297405358323 H26_0 H 0.054816473761382 0.464157056740068 -0.194777751728366 C20_0 C -0.197042706614170 0.441318575765919 -0.153022679226814 H27_0 H -0.042463998705019 0.438037064991981 0.012636175816727 H28_0 H -0.118856298176799 0.359582422547068 0.008559077318168 H6_0 H -0.576939030823637 0.452055049539358 -0.668813590832282 H7_0 H -0.622391764710297 0.362657271725695 -0.658063083828192 H8_0 H -0.493784891493863 0.378682887924979 -0.691195352423621 H9_0 H -0.605496238569153 0.481968213882375 -0.406791775716313 H10_0 H -0.543089257150017 0.427976930675148 -0.249895027716269 H11_0 H -0.652382689269897 0.393210628360184 -0.391042213651843 C14_0 C 0.210302942137678 0.228190538570696 -0.052015250574162 C15_0 C 0.255613048387302 0.350521724255044 -0.148016846441855 H14_0 H 0.120015964760304 0.283287362995466 -0.248348940986870 C22_0 C -0.167271145625229 0.499055497957352 -0.255758438554919 H31_0 H -0.153970970826252 0.428421495777384 -0.435636972854293 H32_0 H -0.076773420302963 0.507825178213679 -0.426515554043321 H29_0 H -0.237515408143902 0.466199935436374 -0.074326491529267 H30_0 H -0.255124817768253 0.402935592119986 -0.220297621490503 C16_0 C 0.127734442431733 0.166099722068882 -0.074577229405959 H15_0 H 0.243043946976109 0.238722188818911 0.068219437942567 H16_0 H 0.280196412473230 0.211705973647372 -0.093134663751060 C17_0 C 0.331780095946906 0.376217255504785 0.000907872291374 H17_0 H 0.220005309639421 0.397501322482807 -0.214693144184751 H18_0 H 0.304606662813965 0.322875217676726 -0.212962855623618 H33_0 H -0.240577130810451 0.525448432347607 -0.323280949086628 H34_0 H -0.118999398453636 0.541509454633819 -0.186437674671278 H19_0 H 0.165269898351599 0.117077601218978 -0.018312655902227 H20_0 H 0.095888883383462 0.153565094399983 -0.193987847698216 H21_0 H 0.058770255871018 0.179149384404844 -0.029135932476471 H22_0 H 0.376759551005857 0.331438276042672 0.065231453151757 H23_0 H 0.287624906934005 0.403886125775725 0.072002586609974 H24_0 H 0.391710494964945 0.414507960854117 -0.020078553837611 #END