############################################## # 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 22.675014214189037 _cell_length_b 10.008738965884497 _cell_length_c 9.574403264817430 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 98.391719132062292 _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 -0.791504194018744 0.968493893418191 0.199503458159636 C1_0 C -0.790064569277414 0.832483023111032 0.234443899585245 C3_0 C -0.836092071720304 1.051476904266017 0.237150399510620 H0_0 H -0.757527889426596 1.007934356295484 0.142148433393757 C2_0 C -0.834592930805602 0.780057577835614 0.308131904564865 N0_0 N -0.744678469132336 0.750061916578888 0.190824214137715 C4_0 C -0.878632015725141 1.000735080957658 0.314815914065075 H1_0 H -0.837232360400868 1.155976505067987 0.206991322557289 C5_0 C -0.877606197211380 0.865614612005502 0.350847312238214 S0_0 S -0.838506390047456 0.605792439480118 0.345221951154889 C6_0 C -0.706260898496952 0.673562464598123 0.281587669022200 H4_0 H -0.736512467132716 0.762311905420122 0.089459161383071 H2_0 H -0.912695826332143 1.065206620508878 0.346746009914688 H3_0 H -0.910453725567998 0.825718771027307 0.411196445130775 C7_0 C -0.906727189613149 0.554891519260959 0.237110955796511 C9_0 C -0.660844194231114 0.586569142576091 0.215572130846133 O0_0 O -0.707469216922577 0.674752979068462 0.411482925806588 C8_0 C -0.921955670577717 0.409315492237708 0.266860653562278 O1_0 O -0.938283513402189 0.627237380875827 0.154646505493741 C12_0 C -0.609742803410917 0.679271099610365 0.178048134372294 C18_0 C -0.636005443904682 0.476333935387742 0.322538490226555 C19_0 C -0.690208561843825 0.516219899604788 0.076823219077067 C10_0 C -0.969159574904160 0.411979912242678 0.368394947650586 C11_0 C -0.944133760315751 0.334074669907146 0.129039112149510 H5_0 H -0.881655865385787 0.360250077075612 0.320964889440277 C13_0 C -0.574010349508057 0.765418679358246 0.297642927976894 H12_0 H -0.629264671727815 0.744483925169289 0.092236466102868 H13_0 H -0.578736476673087 0.614206851032481 0.132109889312650 C21_0 C -0.683100766854831 0.371389910053405 0.348337026359284 H25_0 H -0.616563617614256 0.521628183273679 0.422277082236824 H26_0 H -0.599567878540040 0.426505140850430 0.278985271596200 C20_0 C -0.738241855139496 0.413157907570534 0.100299378723259 H27_0 H -0.654171173500353 0.464520534168794 0.033493407837668 H28_0 H -0.708142085887537 0.589456006503356 -0.002818561844795 H6_0 H -0.985523494149689 0.311378598111026 0.384085239476661 H7_0 H -1.007302907238080 0.472599350781799 0.323731218383851 H8_0 H -0.950367143604349 0.453998346923352 0.470503886702178 H9_0 H -0.908715558942022 0.324269514774743 0.063348461606564 H10_0 H -0.981651369875594 0.385677362030988 0.067337803086157 H11_0 H -0.958801473586584 0.233790294960171 0.153194695774717 C14_0 C -0.564602701532551 0.909194836662385 0.245143797023634 C15_0 C -0.513864577241157 0.697774585751053 0.356464946964690 H14_0 H -0.600085774018384 0.773867112933631 0.384994430120406 C22_0 C -0.712808613720804 0.307274053045990 0.209449285622106 H31_0 H -0.717048821755567 0.418990056240190 0.402104074291278 H32_0 H -0.662253794182689 0.293797498363945 0.419860292008549 H29_0 H -0.755365667730859 0.365694791766872 -0.000695869698349 H30_0 H -0.776124101906396 0.464417950242990 0.135847340656570 C16_0 C -0.622078405277152 0.992071112448299 0.212404961954524 H15_0 H -0.541917431073855 0.904469821939580 0.151440134284576 H16_0 H -0.534242475173628 0.962670224821826 0.325425661747892 C17_0 C -0.473118513788170 0.777308479621501 0.469693727777942 H17_0 H -0.489241867002538 0.677257805334572 0.268646260253939 H18_0 H -0.523132827885368 0.599914936455943 0.399600896396083 H33_0 H -0.747720539943279 0.238395082591743 0.231327218684067 H34_0 H -0.679822814594463 0.246937916917044 0.164626687947677 H19_0 H -0.612016818407270 1.092923775913268 0.178846353784855 H20_0 H -0.644422919575214 1.001288408855723 0.305782714155166 H21_0 H -0.653768039943983 0.948201603821919 0.128041031530595 H22_0 H -0.497726686614373 0.814786979229456 0.551453381094999 H23_0 H -0.452569022303418 0.863276551061202 0.425179361327185 H24_0 H -0.437078794143911 0.714297285581127 0.521321683037288 #END