############################################## # 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 11.119438011286482 _cell_length_b 9.567903564540137 _cell_length_c 20.443790701302074 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 84.313921152151821 _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 -0.605750963758458 0.454421224568658 0.868562995773363 C1_0 C -0.490363077103470 0.421432400088821 0.838814975511264 C3_0 C -0.637849876082885 0.425707929075314 0.934837503919861 H0_0 H -0.668400380167710 0.505939021733826 0.839215916670917 C2_0 C -0.406618007547106 0.355892283466914 0.876327516573668 N0_0 N -0.459373382746122 0.461751507989099 0.771945840951129 C4_0 C -0.554754577489324 0.361172138010178 0.971965817000097 H1_0 H -0.725694616111681 0.455735825128444 0.958090466554453 C5_0 C -0.440421225287021 0.325663345674992 0.942769789429239 S0_0 S -0.260602945724695 0.305585016891622 0.840015356193356 C6_0 C -0.438366285169542 0.369287609175482 0.721080540561649 H4_0 H -0.477113390484771 0.563936845517847 0.762004751905954 H2_0 H -0.578308182331267 0.341845644273651 1.023813695901209 H3_0 H -0.375734645009377 0.276682226779123 0.971656249036295 C7_0 C -0.157863649063444 0.401923949886816 0.886448826074026 C9_0 C -0.407637632585162 0.434198812425425 0.651978926292641 O0_0 O -0.444931298965580 0.240520081367157 0.730266232849424 C8_0 C -0.025925209745184 0.368716848431011 0.862173057060242 O1_0 O -0.188167660244029 0.483581664261829 0.930975061299292 C12_0 C -0.525519132796545 0.495651690566598 0.627429634608199 C18_0 C -0.314037671827724 0.556046433633591 0.653065215745862 C19_0 C -0.352403115026916 0.320785076088544 0.603609910444832 C10_0 C 0.031417776811653 0.496177958763913 0.824378901285907 C11_0 C 0.043413304483759 0.327396847737590 0.920992248071261 H5_0 H -0.025500897285370 0.280040121339296 0.828081008291701 C13_0 C -0.633391859337428 0.395275008447060 0.620058818103891 H12_0 H -0.497122037019258 0.542955139901681 0.579637004668404 H13_0 H -0.556469214424720 0.582766753889119 0.659390118829914 C21_0 C -0.188789550739558 0.506367758377357 0.669663218718128 H25_0 H -0.348584056728354 0.639104209727233 0.686605537565373 H26_0 H -0.305536314952466 0.603582244173360 0.603991123309916 C20_0 C -0.226681588971918 0.269857902397623 0.618833020699379 H27_0 H -0.345103648551724 0.367331983521020 0.554380402733193 H28_0 H -0.413408233306155 0.231618978181415 0.602899134811889 H6_0 H 0.125775407844365 0.473926511165858 0.807480700468793 H7_0 H 0.028483600487649 0.587805814067707 0.856336635022564 H8_0 H -0.015880705833894 0.521073896550314 0.781445501901168 H9_0 H 0.044418783808877 0.413353489470697 0.956171795663005 H10_0 H 0.136939626263708 0.301084449503262 0.903851929741086 H11_0 H 0.002355310864603 0.236464476624163 0.946881336405093 C14_0 C -0.693745765181685 0.440761793559119 0.558096556061141 C15_0 C -0.723342642436805 0.389864533738478 0.683424312973168 H14_0 H -0.598321906343090 0.289022356623274 0.611354276210048 C22_0 C -0.136708292767429 0.391318766971426 0.622296364884291 H31_0 H -0.196069475475428 0.466666592417841 0.720173191695657 H32_0 H -0.126725002124233 0.595419191196908 0.668200077742046 H29_0 H -0.192089141374394 0.193844484235197 0.581434372987254 H30_0 H -0.235628296790319 0.214765193400245 0.665999697392926 C16_0 C -0.806412046404519 0.359610724831377 0.542242890524532 H15_0 H -0.624976076288343 0.433330739009163 0.515885836331902 H16_0 H -0.717008177072598 0.552041674404466 0.563409263224634 C17_0 C -0.785500745631120 0.247424377867151 0.696166320076020 H17_0 H -0.791148965535290 0.472654434323767 0.680944924142269 H18_0 H -0.675380222911211 0.415574608316704 0.726068713849711 H33_0 H -0.051485889842630 0.352414332948388 0.638107131438629 H34_0 H -0.115068380274654 0.435798943484053 0.572994716603229 H19_0 H -0.834596682101421 0.394218883835717 0.495106839445551 H20_0 H -0.882589251212733 0.377352510720336 0.579263501288635 H21_0 H -0.790422117202022 0.247021635628409 0.538990881652445 H22_0 H -0.718768616080690 0.165591814438796 0.702281621531173 H23_0 H -0.836459097251233 0.215164934282665 0.655846586866044 H24_0 H -0.848027500160029 0.249926259783882 0.740992810991258 #END