############################################## # 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 10.632786619151103 _cell_length_b 9.706422641487352 _cell_length_c 20.613590076342788 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 89.243920407548487 _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 -0.618960587075432 0.488234757625484 0.858687561684126 C1_0 C -0.503470692500117 0.443428270964456 0.832940601256975 C3_0 C -0.652234113945173 0.460980186084056 0.922988365379283 H0_0 H -0.680153557703511 0.547472630832964 0.827741380428337 C2_0 C -0.420368577245217 0.368941156541720 0.872609601863924 N0_0 N -0.472714305820632 0.480652593890310 0.767736861149745 C4_0 C -0.571250438182711 0.384816363190471 0.961924941762389 H1_0 H -0.739678456904594 0.499861912919756 0.943202837708966 C5_0 C -0.456817543388439 0.338011826085391 0.936731038490475 S0_0 S -0.271691021440882 0.312089910557277 0.841942995016813 C6_0 C -0.447605403073324 0.389497932404416 0.718763024598851 H4_0 H -0.489308528439088 0.581645562065799 0.756966450288438 H2_0 H -0.596224782466960 0.365574136036013 1.012159623000505 H3_0 H -0.393475466460049 0.280889329332105 0.967423288770747 C7_0 C -0.160057588429127 0.380674243143757 0.899304297009103 C9_0 C -0.422832391466623 0.452765444411824 0.650912680765421 O0_0 O -0.447271087884291 0.262494015021544 0.728016544834263 C8_0 C -0.026271252559573 0.333164232636237 0.881639397826983 O1_0 O -0.186530762079938 0.456203187610345 0.944833197333836 C12_0 C -0.552867905867971 0.485994842129262 0.619598502118279 C18_0 C -0.345048180272648 0.588641096145689 0.655175671563438 C19_0 C -0.346432969973682 0.349621085309547 0.608237320916479 C10_0 C 0.038520570944368 0.443730000853918 0.838401903246433 C11_0 C 0.048524241430621 0.301850465716476 0.943387849111233 H5_0 H -0.034596459311610 0.238366479358831 0.853020256071215 C13_0 C -0.650777080105693 0.367575436999062 0.613156653392245 H12_0 H -0.530607358967209 0.527247281769549 0.571259827451008 H13_0 H -0.595862052642827 0.571208046800446 0.646519128702090 C21_0 C -0.213260518675580 0.564462834461318 0.683011825849951 H25_0 H -0.395433369220433 0.667450845956294 0.683091267561567 H26_0 H -0.336246253821602 0.630635645406809 0.605943954380498 C20_0 C -0.211765478947719 0.324003112276085 0.632942758457499 H27_0 H -0.341280047857591 0.393314826120769 0.559221550254508 H28_0 H -0.396383150316765 0.251831597449877 0.604626413215692 H6_0 H 0.131276664647181 0.407008123745207 0.822906469952396 H7_0 H 0.050561998469677 0.539920569390817 0.865198411718506 H8_0 H -0.016278432007610 0.465541678211195 0.795074042029765 H9_0 H 0.057287820936145 0.393348457574743 0.973841819670210 H10_0 H 0.143174533236883 0.267150456203210 0.930018764769521 H11_0 H 0.003118794571946 0.220834064863732 0.972164859470259 C14_0 C -0.724549150435541 0.382407392488368 0.548893726354486 C15_0 C -0.740314520336568 0.358202726001729 0.673239825662032 H14_0 H -0.600029717201188 0.269176229907963 0.610161387729269 C22_0 C -0.137673928785117 0.459081099189399 0.642581849327912 H31_0 H -0.222209197486959 0.528008323557080 0.733129216432368 H32_0 H -0.162741017477417 0.662503207109429 0.685113030401201 H29_0 H -0.161392822819644 0.256709193890236 0.598614393659231 H30_0 H -0.217355446356527 0.268396407357512 0.679169570308784 C16_0 C -0.813217849958905 0.507464495810747 0.545960481891631 H15_0 H -0.778542858238984 0.288278251887384 0.540509643107823 H16_0 H -0.656273353786913 0.388179781391419 0.508630233356803 C17_0 C -0.838575061158893 0.242353526886466 0.668705974037696 H17_0 H -0.787676755529054 0.457717695756005 0.680308039947562 H18_0 H -0.684592594129631 0.341721670345324 0.716815704546048 H33_0 H -0.047671612163949 0.437236740589002 0.665780588768803 H34_0 H -0.115048057568108 0.504531509168351 0.595180206621342 H19_0 H -0.862468231407118 0.510402354206456 0.499801971751327 H20_0 H -0.762184235553457 0.604553311086576 0.550964322894392 H21_0 H -0.884755881252025 0.504553266609487 0.584462873238454 H22_0 H -0.792817717231335 0.142130292230847 0.662663740411205 H23_0 H -0.901459331059287 0.256262090353376 0.627679101110342 H24_0 H -0.897389686398077 0.237822893929636 0.712581173503375 #END