############################################## # Avant-garde Materials Simulation # ############################################## data_ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 9.661139040907967 _cell_length_b 10.794331073178320 _cell_length_c 20.330756484109916 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _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 0.925267078428628 0.670686914182471 0.620391405777340 C1_0 C 0.881494063430213 0.777461346887766 0.587113694819429 C3_0 C 0.907799276985370 0.658934935210598 0.688152101043100 H0_0 H 0.976300243501209 0.598882694100624 0.592262388427948 C2_0 C 0.818624578523822 0.873865471454235 0.623165975507349 N0_0 N 0.911238954819606 0.787187834741318 0.518547594601387 C4_0 C 0.841024183434246 0.752588318497424 0.723498412924140 H1_0 H 0.946698293662633 0.578301650872161 0.713832622282313 C5_0 C 0.796010448273474 0.858804143831009 0.691022104083025 S0_0 S 0.773458125323278 1.017440674640663 0.585830836837271 C6_0 C 0.816659945562468 0.807934102658352 0.469520894884779 H4_0 H 1.009450836365960 0.761183940983538 0.506341268656575 H2_0 H 0.826576974159135 0.742724176935147 0.776086234770125 H3_0 H 0.746105254832929 0.932543399490823 0.718373378016953 C7_0 C 0.884445069099410 1.124373809039343 0.629940100477666 C9_0 C 0.872416473230494 0.820931293994606 0.398101718745193 O0_0 O 0.690426985658147 0.817328328359588 0.481295662359304 C8_0 C 0.855515634390131 1.259028965391532 0.610715049524456 O1_0 O 0.971515385336858 1.093720715608178 0.670235441293438 C12_0 C 0.827634908679617 0.703880796734442 0.357081614893537 C18_0 C 0.798847714276930 0.935319136706898 0.365831935814081 C19_0 C 1.031021441093145 0.843819845408983 0.394480775617370 C10_0 C 0.827178260178940 1.333779478741735 0.673990836501002 C11_0 C 0.978623143061739 1.311017704471475 0.570848576516539 H5_0 H 0.762803004190780 1.260978961944148 0.579598344042718 C13_0 C 0.910412268987954 0.581347166413350 0.364557178150720 H12_0 H 0.836031272766864 0.732438048603071 0.305540356730091 H13_0 H 0.717085243662012 0.687586359186541 0.365614342535285 C21_0 C 0.841974923714480 1.061047193757700 0.395225490489461 H25_0 H 0.686985527926204 0.923163106143298 0.368693626046043 H26_0 H 0.826412801396259 0.934134487879979 0.313467812567351 C20_0 C 1.076054602422725 0.969252202258776 0.423864614220820 H27_0 H 1.061213289901973 0.840779363609158 0.342594849772214 H28_0 H 1.089057197562674 0.769258317306674 0.417930803804350 H6_0 H 0.917776987112293 1.333455889071399 0.706168250911984 H7_0 H 0.740310621038862 1.294560123725047 0.701333701726449 H8_0 H 0.801338285173855 1.429439586467056 0.661780051439628 H9_0 H 0.998066649698536 1.255661635362789 0.526738139355781 H10_0 H 1.072707904941804 1.311609476570130 0.600552475760272 H11_0 H 0.956528849469647 1.405729783642983 0.555287452588654 C14_0 C 0.892742389763656 0.502836925432005 0.300953451051908 C15_0 C 0.876181841662157 0.506411739393495 0.427694440373943 H14_0 H 1.020340847275244 0.605163064194556 0.367490969177119 C22_0 C 0.999949369540612 1.079188911969456 0.392151013691778 H31_0 H 0.806482675673711 1.067420890862703 0.446305897077844 H32_0 H 0.789921000142714 1.135677381227080 0.368239174662155 H29_0 H 1.188258073495120 0.978987310880926 0.418454763298294 H30_0 H 1.055334224469366 0.969998488710608 0.476651355180402 C16_0 C 0.971671384707245 0.379064951158373 0.300769212025891 H15_0 H 0.928773961256449 0.558818199710225 0.259332375781377 H16_0 H 0.782415455427900 0.485880522754758 0.291896864644248 C17_0 C 0.735164303712068 0.440420982541899 0.427553541381727 H17_0 H 0.882385765981769 0.567646887321099 0.470447315558105 H18_0 H 0.958135157020560 0.437665025510659 0.434970689241964 H33_0 H 1.029390820537886 1.166024015086633 0.416423009716333 H34_0 H 1.031667566876479 1.088198760406160 0.340598997632054 H19_0 H 1.083022999743666 0.393602355883433 0.306771153940708 H20_0 H 0.955029025712459 0.328973379870646 0.254737131152956 H21_0 H 0.938284884173243 0.317956935791617 0.340509481139011 H22_0 H 0.719146529620202 0.390475239144601 0.473748272102929 H23_0 H 0.726774491469531 0.372890219074960 0.387761420108354 H24_0 H 0.649249118056041 0.505309138782019 0.421438801752052 #END