############################################## # 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 11.074540188250269 _cell_length_b 9.468345735936268 _cell_length_c 20.742822276463006 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 86.961395101342490 _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 -0.610934535371712 0.040835966108206 0.866981025114817 C1_0 C -0.498744972201236 0.073886030905957 0.836214502149676 C3_0 C -0.634150134505796 0.069162108315346 0.932353829508675 H0_0 H -0.678448043786613 -0.009832319198363 0.839050529974040 C2_0 C -0.408342821878392 0.136646515920677 0.872265385443969 N0_0 N -0.479141588162694 0.035729589465707 0.769959553092225 C4_0 C -0.545827860746688 0.134883363715625 0.967418640682612 H1_0 H -0.719050529811286 0.038444796474598 0.956566782933369 C5_0 C -0.434054237795805 0.168825533920381 0.937610340332710 S0_0 S -0.262200632206287 0.173229154131788 0.836251177886670 C6_0 C -0.445692291915565 0.126393895863912 0.720996740426732 H4_0 H -0.506534710688508 -0.064296818960089 0.759288461549087 H2_0 H -0.563033100228871 0.154820329250302 1.018410822293230 H3_0 H -0.364634033182528 0.216676297638797 0.965254949061044 C7_0 C -0.161679897976232 0.077865710756167 0.886453440679531 C9_0 C -0.431440850554063 0.059989371075457 0.652622126484313 O0_0 O -0.427384686527507 0.254387387140164 0.731367164293710 C8_0 C -0.030920932059220 0.089205038938762 0.858851074870808 O1_0 O -0.191872829201175 0.010806909935979 0.935011868635038 C12_0 C -0.557222954200583 0.009590493433488 0.629658662827476 C18_0 C -0.372994336063235 0.168367986506808 0.604202960180602 C19_0 C -0.346710919467082 -0.072586526019809 0.653969328173233 C10_0 C 0.050415563555140 0.145109322431525 0.911276581811473 C11_0 C 0.009648480168451 -0.057122276697660 0.832561652357243 H5_0 H -0.028540868367564 0.164257750425418 0.818467109127302 C13_0 C -0.652394450692990 0.120428073776358 0.610875859329046 H12_0 H -0.597674920872298 -0.063667629530227 0.665399326014929 H13_0 H -0.536079178125547 -0.055044683512475 0.586774727820178 C21_0 C -0.239868776749070 0.203783658996133 0.615776512127318 H25_0 H -0.425633351772650 0.265848400113374 0.605119773449649 H26_0 H -0.378914481047704 0.122732125418858 0.555800463291062 C20_0 C -0.215879539386682 -0.035193494855772 0.669248318368971 H27_0 H -0.346300443059313 -0.121842000233076 0.606086380376582 H28_0 H -0.384268940114958 -0.151997035516509 0.687625237105640 H6_0 H 0.051162479141777 0.072572356253738 0.952269289279170 H7_0 H 0.019369619427728 0.248270483346186 0.929188244990877 H8_0 H 0.143133090147103 0.157371150180822 0.891337742599288 H9_0 H 0.008232075285421 -0.134508822007672 0.871615003005748 H10_0 H 0.101627650308938 -0.050894726269326 0.811156587476174 H11_0 H -0.049443671752574 -0.094546527815387 0.795516667087020 C14_0 C -0.706256263306876 0.210732703529109 0.667914487120032 C15_0 C -0.751495426348888 0.045540044708593 0.572994814441999 H14_0 H -0.607122989255150 0.194325842341365 0.577004033025135 C22_0 C -0.160273763654459 0.070953778391469 0.619811998212818 H31_0 H -0.236670681085115 0.262593444593383 0.661025782560009 H32_0 H -0.204160592037702 0.274077051505567 0.577269400879830 H29_0 H -0.161207003722533 -0.131568452479991 0.669162730168267 H30_0 H -0.214322079240456 0.009014948605642 0.718068383442606 C16_0 C -0.786994337164252 0.129027694691351 0.717815334851189 H15_0 H -0.758027458823815 0.297637784840208 0.648230413674623 H16_0 H -0.632646948207783 0.261513871095441 0.692124927759345 C17_0 C -0.842209845541925 0.146580218313967 0.543486621116469 H17_0 H -0.799440566937075 -0.031567701780393 0.604438199545083 H18_0 H -0.706692087723506 -0.016580779553980 0.533959830346721 H33_0 H -0.068724205654916 0.100256745475591 0.632457415783056 H34_0 H -0.151254183825226 0.020023865760475 0.572308857186800 H19_0 H -0.742007898699471 0.033804444004809 0.734342046777423 H20_0 H -0.872313179012123 0.096040324832532 0.698042318445079 H21_0 H -0.809245522755549 0.194366672401951 0.760259841695643 H22_0 H -0.910329552370210 0.088014912961498 0.517996439189774 H23_0 H -0.796629838471104 0.219335365998573 0.509220583720701 H24_0 H -0.890390390783360 0.211062029786238 0.580113108519451 #END