############################################## # 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 22.397675448435177 _cell_length_b 10.081807868565100 _cell_length_c 9.371341018971057 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 89.930810666932004 _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 -0.707407589253807 0.520353040053897 0.346435594101698 C1_0 C -0.697480892893608 0.651566787632804 0.302427996213607 C3_0 C -0.670746371001616 0.418044427591656 0.297889678930405 H0_0 H -0.743686254671122 0.500794067014343 0.420210501860240 C2_0 C -0.649277754872874 0.679693322730368 0.209948638880404 N0_0 N -0.735452369056359 0.752805953319813 0.357500236760771 C4_0 C -0.624213740578624 0.445039947637390 0.202646838545953 H1_0 H -0.678664550580706 0.317232551698451 0.333883938516301 C5_0 C -0.613865194965504 0.575266648308784 0.158643155183447 S0_0 S -0.632526060532239 0.844520106523247 0.153132760536270 C6_0 C -0.767273261172453 0.839962305633569 0.275459069531115 H4_0 H -0.744928289406151 0.745218838721061 0.464036421466758 H2_0 H -0.595779257495214 0.365963805123761 0.163771731734625 H3_0 H -0.578115163479090 0.597887252337163 0.084563835138278 C7_0 C -0.566127209715447 0.885640311942955 0.252640676560219 C9_0 C -0.804689016269303 0.944658534879158 0.357317213348445 O0_0 O -0.766183907426683 0.836104917641290 0.142443020430349 C8_0 C -0.542377069832809 1.025478937029090 0.220256531160638 O1_0 O -0.542613193706131 0.812719797070748 0.340808967844650 C12_0 C -0.854817761372579 0.870706020736916 0.442795775648977 C18_0 C -0.762290232086092 1.022792774612142 0.459962029503981 C19_0 C -0.831169015916265 1.043848746486476 0.247184886794242 C10_0 C -0.564218973313528 1.089343047244518 0.080540769683597 C11_0 C -0.555061985596364 1.116240269450050 0.350090044254405 H5_0 H -0.493936582538156 1.012152574955193 0.213170908866455 C13_0 C -0.893573342971474 0.772649408180813 0.352781884393340 H12_0 H -0.883578829152312 0.944947286012201 0.492689919730059 H13_0 H -0.833907758360783 0.817688222025780 0.531252152501023 C21_0 C -0.792650536384250 1.143632953809783 0.530051293380160 H25_0 H -0.723521033542976 1.056625314370204 0.397866553588211 H26_0 H -0.744790779090856 0.957244591360439 0.542907213583163 C20_0 C -0.862817397724692 1.162822947940663 0.317323598947904 H27_0 H -0.861469215120758 0.992291537270152 0.175065988595480 H28_0 H -0.794546772781811 1.080323161630808 0.180254779879980 H6_0 H -0.559279596821893 1.023023331905799 -0.010785065981260 H7_0 H -0.537649377806520 1.178106364568896 0.060577907014247 H8_0 H -0.611197278115343 1.118781454377769 0.086584831708540 H9_0 H -0.534090715433762 1.078694411052063 0.447076427001620 H10_0 H -0.603139978688847 1.125230270168199 0.369304926010714 H11_0 H -0.537026644124041 1.214813065162847 0.328903699253673 C14_0 C -0.957003256198529 0.827965285399681 0.322120084031250 C15_0 C -0.894364642788509 0.633323707094514 0.422277015809928 H14_0 H -0.872198249757878 0.760781445432277 0.248226740892268 C22_0 C -0.820752073967735 1.237665869086438 0.419284046985478 H31_0 H -0.759577844059279 1.196629380784707 0.594546631162852 H32_0 H -0.826963439070305 1.109594263392434 0.605143017162189 H29_0 H -0.902406420072139 1.129405939601744 0.375633330716142 H30_0 H -0.879268817894471 1.229710131561189 0.234058742646982 C16_0 C -1.000639723120709 0.826185016135219 0.448906067171308 H15_0 H -0.977018399219318 0.772454736112453 0.234012070905924 H16_0 H -0.952469296604663 0.929923489215582 0.283329648592057 C17_0 C -0.927152915758250 0.527293050898083 0.334735534563570 H17_0 H -0.914443610991370 0.640260691606087 0.528688834731751 H18_0 H -0.848132151057951 0.602087175955347 0.439788907261188 H33_0 H -0.785192337998281 1.284004857903548 0.356053738127839 H34_0 H -0.844450213082321 1.318416597964846 0.473052314500031 H19_0 H -1.011141506976835 0.725024848547520 0.482849196200149 H20_0 H -1.042728108631210 0.873515146662011 0.419388016656151 H21_0 H -0.982943338564651 0.879215961648670 0.541448427580556 H22_0 H -0.906812471622223 0.516605636023231 0.229111317632445 H23_0 H -0.974241285871421 0.551794135078353 0.319144632308305 H24_0 H -0.925447390497525 0.430303725737746 0.386814797175638 #END