############################################## # 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 22.211581183215554 _cell_length_b 10.406861576570243 _cell_length_c 9.176576353218133 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.647505146571902 _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 -0.210795719778303 0.052398433399804 0.387014290700979 C1_0 C -0.208283392666863 0.184337645582125 0.357686210777374 C3_0 C -0.169556020477939 -0.031842892634473 0.332918829846214 H0_0 H -0.245354112966538 0.016996193340816 0.452228680580178 C2_0 C -0.162479215128017 0.231240676412321 0.275317313429344 N0_0 N -0.251742350606674 0.267759760209322 0.412771051447075 C4_0 C -0.126601706680033 0.013652681864504 0.244099773496384 H1_0 H -0.171770770539277 -0.133182829899259 0.358363278047385 C5_0 C -0.123244751892200 0.144731583602959 0.215126375630556 S0_0 S -0.152038545368154 0.399113682251820 0.248714059790426 C6_0 C -0.289808282465801 0.344416560636406 0.323763065168779 H4_0 H -0.260911332979050 0.251247105738716 0.518202314231229 H2_0 H -0.095510226525494 -0.051999720007806 0.198352543740052 H3_0 H -0.089860168832169 0.181075448928224 0.147111609313513 C7_0 C -0.075832936790763 0.422937026317446 0.335956004811868 C9_0 C -0.334680509108521 0.430464507951458 0.399458864346735 O0_0 O -0.288296637183723 0.344217661552377 0.188143915356194 C8_0 C -0.050081906855781 0.556229744014621 0.308497177068330 O1_0 O -0.046668048834009 0.339423753324877 0.405335357640395 C12_0 C -0.383841750334527 0.341426305053624 0.459328587134623 C18_0 C -0.300978122552131 0.505900025686122 0.530476247143133 C19_0 C -0.364499220929454 0.529704373678367 0.287798946493512 C10_0 C -0.032229515720532 0.561501217556914 0.149824174234707 C11_0 C -0.091906714535171 0.668493544247157 0.341916777850791 H5_0 H -0.009119790077200 0.562480513500986 0.384600492179306 C13_0 C -0.425820163340944 0.264786859514520 0.343740265367433 H12_0 H -0.411525387620350 0.402576504510227 0.523229463852917 H13_0 H -0.360733822780525 0.275092677926821 0.538183060639473 C21_0 C -0.256816331504940 0.608918277667630 0.483691423556387 H25_0 H -0.277606079952892 0.439999192528497 0.609737641297791 H26_0 H -0.335622926926022 0.554051485274936 0.587941969828757 C20_0 C -0.321010806508843 0.633914445437412 0.240903951391090 H27_0 H -0.400866408767405 0.576921899437117 0.340285042105444 H28_0 H -0.385601812957660 0.480181968562426 0.191348349477480 H6_0 H -0.003235671027630 0.480261798446457 0.128548076872458 H7_0 H -0.007257082817234 0.649764176240271 0.132953078034369 H8_0 H -0.072204088691670 0.557878887142680 0.070114659690119 H9_0 H -0.132058706310788 0.673681313955238 0.262720832235712 H10_0 H -0.066947645715057 0.758646411070786 0.336239756076831 H11_0 H -0.106798394317237 0.660863676782316 0.451708065001605 C14_0 C -0.487233984901749 0.333115086799502 0.301198005389707 C15_0 C -0.436507238434522 0.124504617991204 0.391614220190395 H14_0 H -0.403089716403615 0.258900976211390 0.243266033787926 C22_0 C -0.289142858996134 0.704532656207723 0.374144289542178 H31_0 H -0.219408368484740 0.562374118626836 0.434674886981681 H32_0 H -0.236713646722891 0.659489897338275 0.581367933483697 H29_0 H -0.346518444443315 0.702323983056319 0.168092295166471 H30_0 H -0.287233134837013 0.589830822292615 0.177342288488623 C16_0 C -0.531342162877963 0.336250613200429 0.420338986302988 H15_0 H -0.509749706453462 0.285454949514303 0.204241817180320 H16_0 H -0.478700298308045 0.431582740560324 0.267498449569065 C17_0 C -0.380949381046423 0.036582264457343 0.390966427467418 H17_0 H -0.473460678835483 0.084561793616873 0.317223043558911 H18_0 H -0.452758730333095 0.123511054248951 0.500645489880813 H33_0 H -0.257174144987400 0.774961216408914 0.338172157542825 H34_0 H -0.322659255270797 0.759282301810625 0.428865377780736 H19_0 H -0.571710224494175 0.391387078867613 0.382346228853804 H20_0 H -0.511200165437906 0.381359766062275 0.521324948164388 H21_0 H -0.546287817559193 0.239866912757145 0.447927133805227 H22_0 H -0.362631478414401 0.039128043990500 0.284796708737567 H23_0 H -0.392751353538305 -0.063217826101821 0.413182096852328 H24_0 H -0.344981020537463 0.065142910531775 0.474156920658831 #END