############################################## # 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 22.075105188073437 _cell_length_b 10.217450216259598 _cell_length_c 9.386023989892063 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 98.188780864313742 _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 -0.704494639570958 0.049292004205964 0.168077237335922 C1_0 C -0.703913311898411 0.182936506975864 0.201138921735111 C3_0 C -0.656452019878557 -0.031570520005058 0.226819987929967 H0_0 H -0.742245331578880 0.010564499780340 0.093510087064228 C2_0 C -0.655141018234767 0.234366698984302 0.299572739039212 N0_0 N -0.750957515021350 0.264398632743121 0.127988309115881 C4_0 C -0.608014327712343 0.019124783791200 0.322756060029325 H1_0 H -0.656908585498642 -0.133952188653661 0.196876941235679 C5_0 C -0.608202239789924 0.150966788023637 0.361488049139967 S0_0 S -0.651840593327906 0.404436662547762 0.343881224451548 C6_0 C -0.790035786362258 0.337960420092483 0.195774148912316 H4_0 H -0.759922353064348 0.252137247902235 0.018901182588676 H2_0 H -0.569980538836794 -0.042659386447621 0.366225014737297 H3_0 H -0.571596563940044 0.190223082036682 0.438500174353201 C7_0 C -0.583500574463640 0.460938178283801 0.278309385200193 C9_0 C -0.834979968439186 0.428778429213809 0.098887077862789 O0_0 O -0.789492853812715 0.331785097781205 0.328826334726726 C8_0 C -0.575590126815343 0.609322489759947 0.295962626280563 O1_0 O -0.547690141734366 0.391340946558338 0.225029254590988 C12_0 C -0.888286923581945 0.342708308910232 0.019762352708519 C18_0 C -0.859545888052991 0.535377828021588 0.193856008031902 C19_0 C -0.803115726478447 0.499607543547452 -0.018167542065540 C10_0 C -0.516374813290545 0.641050158558522 0.398356361309448 C11_0 C -0.573874559887491 0.670293383783903 0.146203422569233 H5_0 H -0.614878393104857 0.648829539573170 0.341704861235326 C13_0 C -0.929633857264632 0.268044059854520 0.114748090302548 H12_0 H -0.868110106791362 0.273784996664254 -0.048916558693602 H13_0 H -0.917016162579562 0.407896223262881 -0.054281273983292 C21_0 C -0.810125710031941 0.633657815560045 0.258514706185697 H25_0 H -0.880789441116410 0.489910636188323 0.279504326848213 H26_0 H -0.895668907633584 0.588678333288384 0.125101962023736 C20_0 C -0.753637184019257 0.598818977818057 0.043262062530195 H27_0 H -0.839227476844022 0.552180562212083 -0.087880895520108 H28_0 H -0.784233531553891 0.428833874851063 -0.087466795078348 H6_0 H -0.509525963464919 0.746537866423944 0.401820398547367 H7_0 H -0.476651751978023 0.597689515394934 0.359187465902346 H8_0 H -0.518586918443466 0.606192144287266 0.507020974394444 H9_0 H -0.536551224277221 0.626794825738620 0.097666840632769 H10_0 H -0.565036131015213 0.775015397115290 0.157269802336861 H11_0 H -0.616627345323163 0.654582337977602 0.073840945279163 C14_0 C -0.939566637729484 0.123075284047073 0.067752194287554 C15_0 C -0.990920312131581 0.342819565570599 0.115529065787248 H14_0 H -0.906320873862399 0.266108232275552 0.225975222295346 C22_0 C -0.779168165220581 0.700430570332998 0.140616352514398 H31_0 H -0.775664910932323 0.582660715968339 0.334144021977734 H32_0 H -0.830889150437452 0.707423546833534 0.320872652572533 H29_0 H -0.735610215437275 0.647402007013364 -0.046050299411022 H30_0 H -0.715228035625359 0.546502176165431 0.104819127250177 C16_0 C -0.880562251907094 0.040681255776617 0.083392396096165 H15_0 H -0.962341096385418 0.118769371362663 -0.043955734183797 H16_0 H -0.971199793101335 0.077301303598013 0.132736407005497 C17_0 C -1.038165982586271 0.276366824498183 0.197075305002733 H17_0 H -1.011857610200653 0.360106916405317 0.004027264871474 H18_0 H -0.980498340242395 0.440226793243663 0.161361366242439 H33_0 H -0.742689663585361 0.765347773352980 0.190017953624375 H34_0 H -0.812653088510800 0.762958569258356 0.074775636012282 H19_0 H -0.849286899487064 0.072522575738524 0.010068500873864 H20_0 H -0.891158740950638 -0.062553795647790 0.060468541065500 H21_0 H -0.856096906572110 0.046888544921191 0.192915945600456 H22_0 H -1.017560424652357 0.244708249333721 0.304363463308443 H23_0 H -1.058587749774491 0.190231213815544 0.140239898680064 H24_0 H -1.075385299211318 0.343766345044341 0.210876476010225 #END