############################################## # 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 21.329863158717242 _cell_length_b 10.275656843269752 _cell_length_c 9.621566120117471 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.854994124486311 _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 -0.203444415921318 0.528051823955731 0.278750041881834 C1_0 C -0.201208630526475 0.658021803713918 0.235014029391715 C3_0 C -0.158392165955699 0.438855491234222 0.242392170480661 H0_0 H -0.240156323269451 0.498409948015612 0.343173194568003 C2_0 C -0.152607878353959 0.697407538377701 0.153264872752628 N0_0 N -0.246828171135715 0.747024146947816 0.279723467445657 C4_0 C -0.111845084880870 0.476573008596259 0.157147958671740 H1_0 H -0.159431263573105 0.339906584634363 0.280922187981405 C5_0 C -0.109575859149193 0.605089334427430 0.111387494258867 S0_0 S -0.141362756842548 0.863403502862534 0.107007225255420 C6_0 C -0.286106910889795 0.820587517341629 0.191357025742212 H4_0 H -0.256244758329684 0.739386180809856 0.381780717021113 H2_0 H -0.076793641269041 0.407337738691511 0.129190815169746 H3_0 H -0.073764391181190 0.635887581936130 0.045032309719814 C7_0 C -0.069676816736598 0.903190313831487 0.213371900082183 C9_0 C -0.334612680255358 0.907440776821246 0.259563408903619 O0_0 O -0.283934226732682 0.816421709646098 0.062238372792387 C8_0 C -0.047133919427828 1.043508150026898 0.195920313750781 O1_0 O -0.042203977340639 0.827656468346478 0.296175408077889 C12_0 C -0.388754426140190 0.818014722499274 0.305319331653212 C18_0 C -0.304334177782595 0.979539672198243 0.391870538326913 C19_0 C -0.360564901559066 1.011653126591977 0.152623863366889 C10_0 C -0.073264628602605 1.115718378202727 0.063713593608800 C11_0 C -0.059573804641965 1.120026975948415 0.329197161809204 H5_0 H 0.003955691486095 1.035120123540512 0.193523644639026 C13_0 C -0.425962981734651 0.731979252264234 0.192459317331769 H12_0 H -0.421768955919011 0.882542374924090 0.353088741751732 H13_0 H -0.368547769667275 0.756201096417189 0.389863899852840 C21_0 C -0.254124599730763 1.080255299205304 0.359002935428561 H25_0 H -0.285057392281421 0.910376212006578 0.470496311337245 H26_0 H -0.342672690453254 1.030210835294527 0.438791842994517 C20_0 C -0.310814040975596 1.113199869994359 0.118676373150053 H27_0 H -0.399547393445148 1.061335050975032 0.198206841978371 H28_0 H -0.380345799944542 0.964611460294986 0.057266163964505 H6_0 H -0.123364258440287 1.138562806896316 0.064932221135784 H7_0 H -0.066965426051522 1.060338953785511 -0.030963190419845 H8_0 H -0.047713665992949 1.207255132792000 0.058072812241615 H9_0 H -0.041601879515943 1.218787205332332 0.321119078859407 H10_0 H -0.035792037810069 1.074319609634298 0.421458667060108 H11_0 H -0.109920276233928 1.124337571276421 0.343137525777991 C14_0 C -0.489631436287217 0.796170290601202 0.141044202545159 C15_0 C -0.435377715421239 0.592113282022392 0.247461774695268 H14_0 H -0.398226407562493 0.723240566775210 0.102091981092293 C22_0 C -0.281568564497130 1.180702589181761 0.251524122357558 H31_0 H -0.214146342342974 1.029902010435072 0.318292990011957 H32_0 H -0.235863410713658 1.128294959763397 0.455884618991616 H29_0 H -0.332011592708746 1.185567405345752 0.045426373287151 H30_0 H -0.273720433151982 1.064961851641893 0.065635829803298 C16_0 C -0.531249735987038 0.717282153148648 0.032909416333189 H15_0 H -0.480218696442090 0.891834772853734 0.097152802048103 H16_0 H -0.516368254781481 0.815188965386008 0.231146628769310 C17_0 C -0.374189827103181 0.513170175243003 0.271401450622167 H17_0 H -0.467402155591133 0.538902058743504 0.172902648976291 H18_0 H -0.459058949278889 0.597074130174566 0.344384411851053 H33_0 H -0.245497446076951 1.249476941492719 0.224353421346336 H34_0 H -0.317737255846506 1.238391892445706 0.298115403494668 H19_0 H -0.568959207228129 0.777691207783028 -0.016312925997834 H20_0 H -0.553322029887557 0.633828871649124 0.079807724666483 H21_0 H -0.504058283074062 0.680121313499016 -0.049718750972944 H22_0 H -0.341101340738686 0.557952321712071 0.349941412000243 H23_0 H -0.350705500128654 0.504762717294574 0.175011410361156 H24_0 H -0.383656324132475 0.414734444471294 0.307378320244140 #END