############################################## # Avant-garde Materials Simulation # ############################################## data_ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 9.474493299673124 _cell_length_b 11.164190721929922 _cell_length_c 20.107336187734369 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _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 0.430672017248015 0.327273352870230 0.383339681177177 C1_0 C 0.397453165836434 0.219509233552168 0.415577585447914 C3_0 C 0.402046370595272 0.342975213392398 0.315921423847988 H0_0 H 0.483309907250916 0.396483713347865 0.411675874630028 C2_0 C 0.331340959310516 0.127157504279790 0.379457827542559 N0_0 N 0.437126669678422 0.205464622897955 0.483656051976128 C4_0 C 0.336643175884832 0.251174370945267 0.280024145901114 H1_0 H 0.432373920370633 0.424897357584378 0.290931274617600 C5_0 C 0.300305224414883 0.144886766179697 0.311883896826187 S0_0 S 0.285939963419785 -0.012233965631552 0.417185439641621 C6_0 C 0.342203266949535 0.192331177450211 0.534488776696909 H4_0 H 0.538232880707411 0.231190997878534 0.494039620759241 H2_0 H 0.315337842479632 0.262342089388546 0.227470930451060 H3_0 H 0.249588194099153 0.073755212943381 0.284262505841180 C7_0 C 0.384394213560732 -0.117855826393219 0.366836471070241 C9_0 C 0.404767757910756 0.187794517808088 0.605716925988736 O0_0 O 0.212755751592674 0.187232348144102 0.523595719693565 C8_0 C 0.349941938551700 -0.247963802455792 0.384862596519594 O1_0 O 0.469009164888675 -0.089488404566920 0.323881642016193 C12_0 C 0.450054918661866 0.318113648203194 0.625799485758760 C18_0 C 0.291942803647488 0.140355141494068 0.655313682582845 C19_0 C 0.535558233202312 0.102797971986245 0.609032917962085 C10_0 C 0.310078340818865 -0.317256288505642 0.321132936923918 C11_0 C 0.476928259232321 -0.305573418210603 0.420928571200220 H5_0 H 0.259223027618286 -0.247448182799702 0.418739761603400 C13_0 C 0.333256627611805 0.416171904992148 0.621612025002576 H12_0 H 0.540886500432200 0.344466773639779 0.595564677809376 H13_0 H 0.489723559416896 0.311896513368298 0.676903153155730 C21_0 C 0.252498413087791 0.008015944833382 0.644294363589281 H25_0 H 0.197310267842163 0.195666198834810 0.653209899828325 H26_0 H 0.335622600550351 0.150721302645138 0.705456793544478 C20_0 C 0.496164763705880 -0.029642402751810 0.597022620685668 H27_0 H 0.582477476266762 0.112070237864933 0.658617761021102 H28_0 H 0.617811184672933 0.131355755880485 0.574258181938446 H6_0 H 0.289099376695868 -0.411076962620586 0.333273183690277 H7_0 H 0.395795916061078 -0.313915602800789 0.284790773542711 H8_0 H 0.215365777605685 -0.279666474383277 0.298095690277436 H9_0 H 0.501484276737726 -0.258926345785901 0.467307690531726 H10_0 H 0.570254211124803 -0.303846789212450 0.389106286122777 H11_0 H 0.452937898578697 -0.398785332864449 0.432825714922113 C14_0 C 0.338502152173914 0.483259664442157 0.554150018301772 C15_0 C 0.336653406733501 0.502713446281915 0.682157527570705 H14_0 H 0.229981096130041 0.371911111904272 0.623977758037698 C22_0 C 0.383354629065614 -0.073697157067997 0.646571181148271 H31_0 H 0.201496418718900 -0.001379809548724 0.595720846902507 H32_0 H 0.174411994734074 -0.019330125418955 0.681529136210348 H29_0 H 0.590896019369521 -0.085161499850617 0.600708942700513 H30_0 H 0.456505236425262 -0.040291381986485 0.546122448432499 C16_0 C 0.221740662083254 0.577343848560800 0.545867579307037 H15_0 H 0.329159960139108 0.418110917320481 0.513793564214999 H16_0 H 0.442571240098991 0.524939077190564 0.548047207512247 C17_0 C 0.462942463165474 0.589225498079452 0.685406148917484 H17_0 H 0.334939100815296 0.448733022176945 0.727624676048478 H18_0 H 0.238207099003694 0.553853298145282 0.682718319014687 H33_0 H 0.353844038073104 -0.166456674027211 0.635350224263964 H34_0 H 0.428286542203229 -0.074209135625806 0.696968101249904 H19_0 H 0.117583829225011 0.537571180289903 0.553899802760980 H20_0 H 0.222630265784058 0.615598582325048 0.495896380568574 H21_0 H 0.233393355399521 0.651210635267058 0.581072909067523 H22_0 H 0.562954226220745 0.541225344366163 0.690046971439496 H23_0 H 0.453006134293065 0.649234504840966 0.728177284305755 H24_0 H 0.470893540103854 0.645378215866065 0.640964719446454 #END