############################################## # 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 10.941310314106696 _cell_length_b 9.654644043429762 _cell_length_c 20.489658743362664 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.863615306586652 _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 -0.383750717242630 0.946723217488352 0.638869932516424 C1_0 C -0.500327543607493 0.922650206369858 0.659133055014630 C3_0 C -0.358049709934943 0.912688540774858 0.575644409987265 H0_0 H -0.314297309339739 0.993238455645658 0.673389839390528 C2_0 C -0.592742173274880 0.863595773010984 0.614673726294418 N0_0 N -0.521868810048142 0.963392257780987 0.724040012442072 C4_0 C -0.449065582662359 0.852265624255654 0.531907299003561 H1_0 H -0.268801930851499 0.934634058419913 0.559751138015370 C5_0 C -0.565356717987094 0.827358067415694 0.551402269592825 S0_0 S -0.741117815120778 0.828654814291035 0.639505962831456 C6_0 C -0.546538107538535 0.873465790969443 0.772472683299184 H4_0 H -0.499584530599786 1.063918185609789 0.735568706604388 H2_0 H -0.429586166144054 0.827557413421007 0.482488065653621 H3_0 H -0.636575074311700 0.781923845538886 0.517493048790853 C7_0 C -0.843293729440567 0.928812766163509 0.582746685995497 C9_0 C -0.558674910873331 0.938958774968106 0.840493755722573 O0_0 O -0.557931008085636 0.746455513864888 0.762005434069536 C8_0 C -0.978295118365279 0.922788999310267 0.596932529245162 O1_0 O -0.809023275484183 0.999438612083102 0.538463755623939 C12_0 C -0.430895505186361 0.994078548903392 0.871126147644490 C18_0 C -0.649686236781288 1.064400154624493 0.833427446880373 C19_0 C -0.609601098125130 0.830717871169493 0.886782629750127 C10_0 C -1.018264405151732 0.790329314325638 0.630792773592956 C11_0 C -1.005450629160390 1.053121202645008 0.637206049633502 H5_0 H -1.030534132405421 0.931299377935087 0.548541757768286 C13_0 C -0.323149681459335 0.890544111360761 0.886814481277185 H12_0 H -0.449268187130189 1.044534567107658 0.917018901073678 H13_0 H -0.401737503067418 1.077582777426801 0.840247574379113 C21_0 C -0.781801542375622 1.019825944192454 0.809508010184455 H25_0 H -0.616915195235384 1.143775484964386 0.801445684802845 H26_0 H -0.648729680943649 1.113218456880767 0.881853454964021 C20_0 C -0.744980534509081 0.790319650027570 0.868370629662990 H27_0 H -0.599607519568588 0.876159025965536 0.936163568023813 H28_0 H -0.553597656264284 0.736905616754218 0.888752101571377 H6_0 H -0.992763141198506 0.696539253621217 0.605675466999559 H7_0 H -1.118402286121702 0.790829162373167 0.630183320951245 H8_0 H -0.979324023774179 0.784081377046626 0.682113027724044 H9_0 H -0.988920460540168 1.147743620220091 0.610397937194042 H10_0 H -0.948440286251704 1.054877914485751 0.684275357885805 H11_0 H -1.101483050315237 1.052242814921456 0.647167110659877 C14_0 C -0.236348770767757 0.949861625969374 0.945020075287923 C15_0 C -0.255133903390757 0.851296511418010 0.826344090029212 H14_0 H -0.360135546256932 0.793167674407697 0.904173069418704 C22_0 C -0.830893753967333 0.916586828958484 0.857913967478611 H31_0 H -0.783292352306698 0.971537697479445 0.760989087645859 H32_0 H -0.841218824092367 1.111000544513554 0.803218314293900 H29_0 H -0.774626638798309 0.722885176890653 0.906784800674767 H30_0 H -0.751394861519068 0.729197286306374 0.823125022619531 C16_0 C -0.122772544428191 0.861253990941326 0.966973631234735 H15_0 H -0.290885921778503 0.962250645334701 0.986779487814450 H16_0 H -0.207456865163070 1.054722663789494 0.932695874061710 C17_0 C -0.183952650241569 0.969411902136686 0.796638551631239 H17_0 H -0.321373681990341 0.807663079759275 0.788219785617880 H18_0 H -0.191489073528410 0.766457417059740 0.840577343378898 H33_0 H -0.923771572545272 0.882449716512068 0.839948411787238 H34_0 H -0.837873194717671 0.968948104901732 0.904985094148390 H19_0 H -0.057741517985130 0.858905609389339 0.929838223894248 H20_0 H -0.148325922222131 0.754313985992632 0.976958153260154 H21_0 H -0.073520745893491 0.903848221490641 1.011640530910789 H22_0 H -0.138121918715818 0.931331116528249 0.755070769574267 H23_0 H -0.112926057735654 1.012711055105332 0.832227967905870 H24_0 H -0.244226395298740 1.054900801349850 0.779143201727424 #END