############################################## # 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 9.732587649944838 _cell_length_b 21.501823120964076 _cell_length_c 10.169916633414509 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 97.073811782671626 _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 -0.086768792172127 0.645607567499826 0.003882036063340 C1_0 C 0.032873776857779 0.658985590521317 0.091004078664275 C3_0 C -0.146671263669026 0.586656350517212 0.000513433200718 H0_0 H -0.130794054734639 0.681754096204095 -0.062441780876385 C2_0 C 0.094781151249270 0.611056182008409 0.172842987992849 N0_0 N 0.090751674504225 0.719911485171293 0.087864745054928 C4_0 C -0.090779249178956 0.540570628293820 0.087907185467844 H1_0 H -0.237803197904263 0.576573812819197 -0.068596741910051 C5_0 C 0.029384586681626 0.552889940544903 0.173237594732024 S0_0 S 0.259473074007117 0.621186845424701 0.268439829291921 C6_0 C 0.111519019147193 0.759411370352138 0.194362023519619 H4_0 H 0.096345007192544 0.737020833204140 -0.005059201781210 H2_0 H -0.138123623854302 0.494996304017034 0.085551561328126 H3_0 H 0.076426903681505 0.516530234530349 0.237241461997193 C7_0 C 0.369103313090187 0.568900446984434 0.187584648525456 C9_0 C 0.164390907809741 0.825602231011169 0.165031067950210 O0_0 O 0.087309232718914 0.742782861436466 0.306815616100853 C8_0 C 0.521259554946516 0.573585857721489 0.248026916479371 O1_0 O 0.328097722236755 0.535104168926938 0.094427834475797 C12_0 C 0.050689517196168 0.862552601654890 0.073113734547143 C18_0 C 0.206072626012100 0.861385101305876 0.296537236572161 C19_0 C 0.295848452110175 0.820907047514927 0.091709290994975 C10_0 C 0.595072453396566 0.510665148679232 0.238941411248460 C11_0 C 0.593057409981192 0.625789613236088 0.176406457498501 H5_0 H 0.522901651422800 0.586793238604707 0.352339171204794 C13_0 C -0.088583998996479 0.877910372181249 0.126016062524031 H12_0 H 0.030642979559137 0.838901512692900 -0.022678409308219 H13_0 H 0.099790016597913 0.906755653929886 0.051610478061158 C21_0 C 0.335776887705834 0.835683132452799 0.381985717249024 H25_0 H 0.119877576369745 0.862801697991652 0.355399773802127 H26_0 H 0.225809664595743 0.909649670239785 0.269648352679543 C20_0 C 0.420042858678258 0.790888171202856 0.176386711442265 H27_0 H 0.323680565074259 0.868444461160984 0.065894442532892 H28_0 H 0.272166596107704 0.796448428749450 -0.002333195350118 H6_0 H 0.547576291289970 0.474621215710048 0.294076916072464 H7_0 H 0.703582243043372 0.515084764331351 0.280601733654970 H8_0 H 0.591533460233252 0.495652700549378 0.135943020364517 H9_0 H 0.701833275721708 0.629169025281247 0.217776083006541 H10_0 H 0.544174226866282 0.670878799582590 0.186815017754880 H11_0 H 0.589327652308000 0.615231554864084 0.071057469252497 C14_0 C -0.186639751613073 0.821098464285595 0.131543103747565 C15_0 C -0.160815701575962 0.932243804105995 0.043761831242379 H14_0 H -0.065184136944753 0.894962650975844 0.228010199653675 C22_0 C 0.460888732489096 0.828460444877948 0.304103951532469 H31_0 H 0.311975286133772 0.790370162434701 0.422103325781571 H32_0 H 0.361030982528555 0.866549651612704 0.466497051777578 H29_0 H 0.506960229247956 0.787325178279736 0.118040927345847 H30_0 H 0.393169221428403 0.743221050743575 0.201918243006189 C16_0 C -0.249729565895382 0.795549709202554 -0.004223448091249 H15_0 H -0.270643489184378 0.834326323324198 0.188492946151011 H16_0 H -0.131807588811047 0.783766412564787 0.188754567952510 C17_0 C -0.298612271464869 0.953064681671041 0.089564009965694 H17_0 H -0.177155936455115 0.919217275831902 -0.061304960791798 H18_0 H -0.089709574470706 0.972060448485630 0.049691720097026 H33_0 H 0.546723821736036 0.805810873819060 0.365986055199540 H34_0 H 0.498537964478447 0.874495272314340 0.278367462033678 H19_0 H -0.302461983164751 0.751382392202319 0.008038793971265 H20_0 H -0.170903851933536 0.787289476298609 -0.070262311350631 H21_0 H -0.326106731296023 0.827379587414428 -0.055252261991341 H22_0 H -0.286126118809333 0.962127322753739 0.196180210818550 H23_0 H -0.379316877622875 0.917662496366952 0.070102993331390 H24_0 H -0.336920677364955 0.995795391774494 0.039415494055564 #END