############################################## # 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 21.868645386285227 _cell_length_b 10.259638329338618 _cell_length_c 9.431261042535681 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.317958069987299 _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 -0.703308102222310 0.048482639786190 0.200170927343930 C1_0 C -0.703051011956363 0.181896400346274 0.231647788346249 C3_0 C -0.655449809922119 -0.031599881572785 0.253413831292497 H0_0 H -0.740798673060910 0.009201573499622 0.131464674900439 C2_0 C -0.654592389924186 0.234279228175903 0.322154015357225 N0_0 N -0.750432012558682 0.261604870372923 0.165114619452758 C4_0 C -0.607288924748810 0.020009586280612 0.341631865268681 H1_0 H -0.655894062850742 -0.134042235770914 0.225506983260170 C5_0 C -0.607682967434797 0.151777318965761 0.378268371366770 S0_0 S -0.651847524512957 0.404095456972648 0.364172314034628 C6_0 C -0.789296873002468 0.337057375514132 0.237269064644975 H4_0 H -0.759558299504089 0.247393163673941 0.058364441895906 H2_0 H -0.569292849261181 -0.041052355463095 0.380607525740939 H3_0 H -0.571265064616828 0.191675180470784 0.449286918334886 C7_0 C -0.582862029197107 0.460594937592751 0.290657495139743 C9_0 C -0.835705706264158 0.422122441258528 0.145182202738374 O0_0 O -0.787695756258697 0.335970881317442 0.369878463043995 C8_0 C -0.575390809339501 0.608495260419002 0.307252205930840 O1_0 O -0.546445643880715 0.391652925584970 0.233165147883292 C12_0 C -0.887277827737138 0.329943459594813 0.077334998948355 C18_0 C -0.862416831589124 0.529007942271020 0.239806364797337 C19_0 C -0.804380190429148 0.491441198739254 0.022038848152619 C10_0 C -0.516436142842017 0.640729914711250 0.400868225182398 C11_0 C -0.573546291868719 0.669550997479912 0.158101912143903 H5_0 H -0.615038466940308 0.647171852900886 0.358474922310593 C13_0 C -0.923678447154165 0.246873419282165 0.180720257524436 H12_0 H -0.865873087725651 0.265263891788342 0.003620077040634 H13_0 H -0.918894584833105 0.391108503681062 0.010772460719185 C21_0 C -0.815138839918894 0.633331582004530 0.292453770460746 H25_0 H -0.882270156666968 0.484209600477856 0.330508768488682 H26_0 H -0.900047492750998 0.576573303992057 0.175897018298612 C20_0 C -0.756281121718496 0.594153291057082 0.073389921988573 H27_0 H -0.840988127310001 0.540302857541257 -0.043634395998988 H28_0 H -0.784352390166023 0.420369967941587 -0.047476868189395 H6_0 H -0.509896301417346 0.745887245599464 0.403527692798629 H7_0 H -0.476323763375078 0.598130202138926 0.356340117913621 H8_0 H -0.518966311091979 0.605770645869187 0.509206275433442 H9_0 H -0.536054689087852 0.626520046699480 0.103964790852467 H10_0 H -0.564789916330841 0.773875701305556 0.167945608176818 H11_0 H -0.616343294346040 0.653804959554609 0.092667964990367 C14_0 C -0.935836149507036 0.106527730057354 0.124700247761401 C15_0 C -0.984296554496582 0.312124959132719 0.219311958374918 H14_0 H -0.895266450431843 0.237168666391607 0.280825369335063 C22_0 C -0.784150462288192 0.697235620568416 0.168492349632075 H31_0 H -0.780268098659295 0.588318165332783 0.366376872609207 H32_0 H -0.838046662435919 0.707711401382770 0.352793428077459 H29_0 H -0.737965186315451 0.640458033194042 -0.019282984243229 H30_0 H -0.717584525669329 0.545777448664479 0.132336115275529 C16_0 C -0.878310697645424 0.020181768771787 0.126026145251297 H15_0 H -0.958211518796743 0.109736603391414 0.016793576364814 H16_0 H -0.968953150258980 0.060715808326608 0.190755179464345 C17_0 C -1.034773787903115 0.325051319240066 0.097333259010308 H17_0 H -0.973998894856343 0.408922750051591 0.263255939140882 H18_0 H -1.002609016198237 0.255943885391365 0.305524661405840 H33_0 H -0.748925316437194 0.766072445133294 0.209989686206280 H34_0 H -0.818183247827548 0.754690150972141 0.103923349181537 H19_0 H -0.845575820855962 0.056407778744539 0.053504996629955 H20_0 H -0.890468209687488 -0.079524920718165 0.093590459437363 H21_0 H -0.854757605256744 0.015628350106365 0.232339540199568 H22_0 H -1.050142558610225 0.230065183747438 0.055741405877397 H23_0 H -1.019382018640114 0.381892851840736 0.008464268198842 H24_0 H -1.074757021844138 0.374746732903197 0.134561421899357 #END