############################################## # 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 10.658133975280130 _cell_length_b 9.586132672519486 _cell_length_c 20.629934157399049 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 86.879516448630724 _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 -0.393367088139613 0.475667803085633 0.356201123159411 C1_0 C -0.512187781323887 0.441835709885602 0.334993543831564 C3_0 C -0.361333127599002 0.443101577379135 0.419056759844841 H0_0 H -0.328526873264293 0.530861247704027 0.323056453687605 C2_0 C -0.600053955164852 0.374051580938184 0.377935094677702 N0_0 N -0.541724722737357 0.481800266717956 0.270872318878148 C4_0 C -0.447139687500942 0.372996633793769 0.461002730231639 H1_0 H -0.271343146357317 0.474188365336368 0.436170006178772 C5_0 C -0.565325781614343 0.337895784508633 0.440412130137578 S0_0 S -0.754200147417041 0.336772726536996 0.353260994693986 C6_0 C -0.564930407793779 0.388201144433283 0.222786302160510 H4_0 H -0.519358268171315 0.582470926949787 0.258883972466774 H2_0 H -0.423029176013758 0.350309432092562 0.510152041382502 H3_0 H -0.632739684417706 0.286277676929354 0.473451654449738 C7_0 C -0.853338799325610 0.435394064687317 0.411941403051952 C9_0 C -0.586053613199857 0.450534154321832 0.154902626919151 O0_0 O -0.566029124074248 0.260007036797574 0.233102382694254 C8_0 C -0.994607421130476 0.419463702218493 0.402103950453257 O1_0 O -0.812529329175213 0.503690981858282 0.456118161605394 C12_0 C -0.454645575644561 0.490981220110139 0.122396902551191 C18_0 C -0.652572578719620 0.341203274848379 0.112735056901040 C19_0 C -0.670653072000558 0.583251478757629 0.159502620202268 C10_0 C -1.030814993200790 0.430196130533684 0.330793216634009 C11_0 C -1.040610296177635 0.280971114529142 0.433737339264460 H5_0 H -1.037998284562823 0.505647235121461 0.430095893214536 C13_0 C -0.354935498838136 0.372559471778347 0.115311289071997 H12_0 H -0.416895210012558 0.578806532223045 0.149114945365355 H13_0 H -0.473420106036441 0.532301741331221 0.074324286297898 C21_0 C -0.787865742866710 0.306334481974385 0.138360089937712 H25_0 H -0.597221685505251 0.245624296141021 0.108533179558166 H26_0 H -0.655258041761098 0.385445999619054 0.063738651664368 C20_0 C -0.804743483053966 0.550527200722212 0.186817812027583 H27_0 H -0.674312552523431 0.626194859895995 0.110356439976467 H28_0 H -0.628026276211937 0.665161778836877 0.188017114474368 H6_0 H -0.987727991182276 0.347301569259752 0.300701011001891 H7_0 H -1.002696512481118 0.530207471653921 0.309236292528001 H8_0 H -1.132535380669207 0.419619763782598 0.328613266704043 H9_0 H -1.142608078272673 0.273162943246320 0.431645116755267 H10_0 H -1.017832242876631 0.275557848273982 0.484678983935277 H11_0 H -0.998154336231368 0.191673001852684 0.408119419865168 C14_0 C -0.267600601913891 0.370899560367386 0.173035829519487 C15_0 C -0.279928909400851 0.379812461575777 0.048620991523632 H14_0 H -0.404442299650758 0.272080425525649 0.116304133028023 C22_0 C -0.869265308295656 0.438618973865040 0.146865168376760 H31_0 H -0.784437837884134 0.252359683735973 0.185055279877894 H32_0 H -0.830412958165748 0.233403251287318 0.104883569345671 H29_0 H -0.860761475502777 0.646195228918804 0.188326041719026 H30_0 H -0.800958627640618 0.514556836031866 0.236988251009243 C16_0 C -0.175261150923915 0.247859459758438 0.170963927256758 H15_0 H -0.324841562700956 0.365600337127121 0.218630692769800 H16_0 H -0.216433530020549 0.470141076155171 0.174543710616572 C17_0 C -0.184228730742767 0.499455964116650 0.041788024634560 H17_0 H -0.347277178445025 0.389056823412969 0.010474998946640 H18_0 H -0.231641053111554 0.280400883856365 0.039658846660773 H33_0 H -0.961242392588130 0.412982950973826 0.169964289697015 H34_0 H -0.886762474958616 0.481281627162680 0.098949361438179 H19_0 H -0.226375579283697 0.148951045969786 0.172327135296473 H20_0 H -0.116258417021636 0.250175673104086 0.212612635116779 H21_0 H -0.113012666228453 0.248036890596134 0.127044548206602 H22_0 H -0.227951483715248 0.601145060450314 0.051244834973416 H23_0 H -0.138935949819058 0.502064849020930 -0.006954202783530 H24_0 H -0.109696518351222 0.487584302751383 0.075689384681808 #END