############################################## # 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 15.182836985354704 _cell_length_b 13.832469441749508 _cell_length_c 10.451725288600231 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 105.547667017188104 _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 -0.242683647230026 0.942074090905431 0.463357684706315 C1_0 C -0.272567030657444 0.877616191999268 0.547090431994478 C3_0 C -0.285252374019228 1.031291554338797 0.429338351335253 H0_0 H -0.185068242627988 0.922099435557330 0.427095285493699 C2_0 C -0.346140258719307 0.906087405633229 0.598454603817053 N0_0 N -0.227134747256835 0.788979856152170 0.586897257035052 C4_0 C -0.357999725277341 1.059069545532549 0.479406812763729 H1_0 H -0.260738838248248 1.079477260964986 0.364572178158966 C5_0 C -0.387077086084143 0.996663507939616 0.564427051710256 S0_0 S -0.382771298008948 0.836631786022750 0.718640120661289 C6_0 C -0.181941198505326 0.733002704753614 0.515202750398920 H4_0 H -0.227831956715295 0.765388297048289 0.678833036524499 H2_0 H -0.391922384405057 1.127925972242116 0.453284512010064 H3_0 H -0.442937859865678 1.017580636931640 0.604489616432333 C7_0 C -0.441566594707514 0.734236851626945 0.624420879980929 C9_0 C -0.128942394504225 0.644896353449693 0.590220826612626 O0_0 O -0.182433835162124 0.753261842787509 0.399365157867710 C8_0 C -0.482807505902175 0.667750019401390 0.710886872434305 O1_0 O -0.448319366510372 0.722208107381100 0.506498631199332 C12_0 C -0.048091902391598 0.680021930478137 0.709763422271974 C18_0 C -0.194114512521532 0.579977174534337 0.647215581871053 C19_0 C -0.090421145436372 0.582618861900085 0.494266605637414 C10_0 C -0.575908581992207 0.710074181383789 0.718537396787824 C11_0 C -0.492513238986258 0.564442005948640 0.654684256537453 H5_0 H -0.436950320731657 0.668340394134263 0.811672618280920 C13_0 C 0.039292517911922 0.723344752808160 0.681455819186627 H12_0 H -0.026469087100273 0.615929136738936 0.771776263488626 H13_0 H -0.074541219329148 0.729944051123301 0.771464088545593 C21_0 C -0.268245748617835 0.527681703346026 0.539853712795840 H25_0 H -0.225399534686940 0.621904644332083 0.712019704556962 H26_0 H -0.151266014548058 0.525744284127374 0.711408680670634 C20_0 C -0.162655519916167 0.527754882403575 0.387553558575012 H27_0 H -0.043702233976497 0.530483463791126 0.556300607160048 H28_0 H -0.049566106391183 0.627607221288324 0.446129144068157 H6_0 H -0.604677112462425 0.664831220570267 0.782846677903918 H7_0 H -0.624603928563308 0.711414608307346 0.620020684603752 H8_0 H -0.568286376581704 0.782923216057422 0.760308891911097 H9_0 H -0.426022697987711 0.534705661538273 0.654144090559640 H10_0 H -0.536220359702244 0.563503407953032 0.553107906918965 H11_0 H -0.522691255201595 0.516635193556422 0.714443710040726 C14_0 C 0.115744115074837 0.727404418148029 0.814493945379469 C15_0 C 0.024496969849618 0.821225665605535 0.606002356661019 H14_0 H 0.063686437457601 0.672520477637334 0.617908875160410 C22_0 C -0.226673364126728 0.466903134879555 0.447006844786777 H31_0 H -0.316663440183666 0.580507399176066 0.482145239424986 H32_0 H -0.307814466565207 0.480899300865013 0.588483487085547 H29_0 H -0.128472339305713 0.481613695917732 0.330296364873998 H30_0 H -0.202815883116232 0.579953579397372 0.317717008507961 C16_0 C 0.208907381785214 0.763584506511325 0.802019326176679 H15_0 H 0.124592540248463 0.654328864996910 0.856939596954165 H16_0 H 0.093284258676696 0.772208906954044 0.886474095767015 C17_0 C -0.009588071379743 0.904975971384181 0.676977913156251 H17_0 H -0.023356677783778 0.810362985572966 0.508418215493428 H18_0 H 0.088966042119494 0.842433597060173 0.585590402614693 H33_0 H -0.281076641328599 0.435399296086623 0.367254834837235 H34_0 H -0.188247582721988 0.406164012629390 0.503065790573014 H19_0 H 0.229408519455625 0.725186258612431 0.722995015877443 H20_0 H 0.262381943016124 0.752075282161483 0.894500098632158 H21_0 H 0.207600273384469 0.840958013566277 0.779940376933183 H22_0 H -0.016578673994739 0.971265567221779 0.617776584678091 H23_0 H 0.037639597797780 0.920272608277015 0.773867554098402 H24_0 H -0.076246864031968 0.889735469299229 0.693212992766196 #END