############################################## # 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 8.426843319621021 _cell_length_b 10.306022929834864 _cell_length_c 25.403142184705725 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 70.927913244890348 _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 -0.348929063314606 0.828435384628319 -0.212056766732713 C1_0 C -0.280690722394633 0.945018857527218 -0.200533859358641 C3_0 C -0.385226050380548 0.812684611216200 -0.261401416505381 H0_0 H -0.372331787209722 0.750573046392560 -0.182047250626970 C2_0 C -0.254944716601746 1.048697085218279 -0.239069880387306 N0_0 N -0.235653014124848 0.959285819801395 -0.151777722574195 C4_0 C -0.356098985995397 0.913857361439453 -0.300016790396158 H1_0 H -0.436759302766739 0.721557304865177 -0.269650771011271 C5_0 C -0.293838087759475 1.031891363034325 -0.288335205176511 S0_0 S -0.156649114681646 1.198499750896647 -0.232287386031557 C6_0 C -0.153499023984799 0.868540744918939 -0.129965520862096 H4_0 H -0.245291250889587 1.050054657199254 -0.136094973527573 H2_0 H -0.381499009543959 0.900746439586854 -0.338783107786501 H3_0 H -0.271480961909881 1.111234187277069 -0.317863873436568 C7_0 C -0.306218682158964 1.273008801890268 -0.171836657201919 C9_0 C -0.094002465510561 0.914957456868238 -0.081254554082372 O0_0 O -0.132176305421850 0.755321881784288 -0.147010270703143 C8_0 C -0.261866082890310 1.412877143597365 -0.161471827244770 O1_0 O -0.429881262689200 1.215170630784400 -0.141795507759972 C12_0 C -0.241676299843215 0.889284685621802 -0.025755503082987 C18_0 C 0.065182539672213 0.836019600600138 -0.083395056357755 C19_0 C -0.047215935647050 1.061763475802541 -0.084123417691077 C10_0 C -0.127640226131343 1.414528412495254 -0.131802983028842 C11_0 C -0.207150650129678 1.495054283698188 -0.215116592738419 H5_0 H -0.378902114617749 1.452195674344996 -0.132613747173118 C13_0 C -0.297731093864599 0.745276538432360 -0.012223074339459 H12_0 H -0.348120543389894 0.949214886307582 -0.026736022259124 H13_0 H -0.203354046746194 0.929061505789451 0.008229465517219 C21_0 C 0.217599595767590 0.868784615716322 -0.134756476398503 H25_0 H 0.038737418651474 0.732143378549845 -0.082264381847203 H26_0 H 0.095119919874698 0.859254793716795 -0.045606213451904 C20_0 C 0.107199603278396 1.098357296296150 -0.134398296007863 H27_0 H -0.020497248771311 1.084455038272975 -0.045711501971599 H28_0 H -0.155346928947072 1.123104827394277 -0.082430227335838 H6_0 H -0.169379301622386 1.359629327349853 -0.092831098374090 H7_0 H -0.104648453842842 1.515115369119033 -0.122635891919043 H8_0 H -0.009150034776951 1.373434380006425 -0.158494817930899 H9_0 H -0.302074813729669 1.493778866418766 -0.235859800422107 H10_0 H -0.089389622568899 1.459303523634292 -0.244554006050222 H11_0 H -0.186262435999958 1.594791891821005 -0.204788576291482 C14_0 C -0.491388750760549 0.732634415840418 0.005648365810033 C15_0 C -0.225320733678371 0.688371425778999 0.031826014966166 H14_0 H -0.246562970933113 0.687862063444502 -0.050357762305027 C22_0 C 0.260930130024138 1.014095588146576 -0.137343046021311 H31_0 H 0.191200161873007 0.840412079197082 -0.172600296799099 H32_0 H 0.325763451933578 0.811282123320006 -0.133844852986286 H29_0 H 0.136482307382196 1.201002829937501 -0.131668429211184 H30_0 H 0.077245485202613 1.087783654590666 -0.172986918128930 C16_0 C -0.564250292297096 0.764929160098711 -0.040985257002098 H15_0 H -0.548249892797560 0.795013480973263 0.041870004895352 H16_0 H -0.527977918537307 0.633253848911148 0.019911447437280 C17_0 C -0.237103625498472 0.539801993259359 0.037759233147994 H17_0 H -0.290075041898554 0.733549802381089 0.072125254641460 H18_0 H -0.092928752212164 0.716050746404043 0.020719780871121 H33_0 H 0.365220419310439 1.035754738054411 -0.175232275700960 H34_0 H 0.306107055762791 1.039116904284791 -0.102753684907271 H19_0 H -0.505838538761270 0.705153322363344 -0.077920299313796 H20_0 H -0.544457752884972 0.866447985367557 -0.054146628668264 H21_0 H -0.699410211691400 0.746903546169020 -0.027412797239598 H22_0 H -0.174184399984927 0.491695545339850 -0.002105879846732 H23_0 H -0.367327173327773 0.506297971512517 0.052378975635280 H24_0 H -0.177519956925437 0.505367377428242 0.067603555196878 #END