############################################## # 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 22.136830700973359 _cell_length_b 10.387323891815617 _cell_length_c 9.172865415325562 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.232616741489039 _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 -0.289276387254449 0.051407297723751 0.574525316898147 C1_0 C -0.291737462202655 0.183430075320537 0.604857246963973 C3_0 C -0.331007088182670 -0.032760791942540 0.634630463899619 H0_0 H -0.254455859962623 0.015922992243061 0.503683690338770 C2_0 C -0.337666752263936 0.230309850656952 0.695313767468900 N0_0 N -0.248220718788925 0.267396515600268 0.542691470504001 C4_0 C -0.374175223304113 0.012646317248414 0.730828681206573 H1_0 H -0.329048685343873 -0.134062203063006 0.607831525754995 C5_0 C -0.377279963252832 0.143775361573645 0.761519411655252 S0_0 S -0.347945290417007 0.398363101539152 0.724735034999024 C6_0 C -0.209526991436315 0.340904026184737 0.626352990134343 H4_0 H -0.239320105664464 0.252938118802416 0.434899658717547 H2_0 H -0.405597532145947 -0.053110641758495 0.781111714597496 H3_0 H -0.410759054891992 0.180147249004807 0.835428219487340 C7_0 C -0.423839860726395 0.422639399816345 0.650092215020059 C9_0 C -0.165067126436341 0.429961643769410 0.545190894475143 O0_0 O -0.210176290132590 0.336119825279374 0.762336182732473 C8_0 C -0.449584569289714 0.556196168380791 0.681882308455097 O1_0 O -0.452755742594134 0.339099457806576 0.585386685198311 C12_0 C -0.113723865655428 0.344687449725684 0.479795663892838 C18_0 C -0.197722683261091 0.503895650410366 0.417631841767561 C19_0 C -0.138432893677237 0.531217447575333 0.653486519903375 C10_0 C -0.467212721928118 0.562478303630785 0.844016475258809 C11_0 C -0.407797643872159 0.668247501215970 0.639476676280771 H5_0 H -0.490570079740323 0.562136669005049 0.613600358234008 C13_0 C -0.070554264414808 0.271983329980764 0.589216526169640 H12_0 H -0.086603316965560 0.408541189700070 0.412030459562213 H13_0 H -0.134937067525654 0.276468516229039 0.404138110749219 C21_0 C -0.244363809902043 0.603719475011331 0.468213264199939 H25_0 H -0.218732185617416 0.436822624334289 0.339958487380271 H26_0 H -0.162548251470608 0.554601990985234 0.357862756050882 C20_0 C -0.185299892762672 0.629341170048428 0.706628249653426 H27_0 H -0.102984855870635 0.583261600688909 0.596103817315976 H28_0 H -0.116693474093563 0.483357434230578 0.746440190310916 H6_0 H -0.427214558015013 0.559297859055756 0.916070527128260 H7_0 H -0.496124956508652 0.481256137751860 0.871585256356412 H8_0 H -0.492137928993834 0.651027297716111 0.865036919661857 H9_0 H -0.432687385944003 0.758676478371558 0.649018632835592 H10_0 H -0.392974643424525 0.659738083419514 0.526902243850920 H11_0 H -0.367657880280420 0.673798634283341 0.711038096966774 C14_0 C -0.009775269203176 0.346056357262709 0.605771104719834 C15_0 C -0.061290312643461 0.129024590760715 0.545606584766042 H14_0 H -0.091362641213127 0.270771967406975 0.696586465189780 C22_0 C -0.215952057573933 0.699896799876837 0.577582343084027 H31_0 H -0.282349214653685 0.554051979736151 0.518181696960736 H32_0 H -0.262948233989390 0.654499772390827 0.372654438243426 H29_0 H -0.163184947897827 0.698590797802141 0.779963999101511 H30_0 H -0.219457280634660 0.579709294039168 0.770483400046413 C16_0 C 0.039226767922766 0.282559552322374 0.702689698825173 H15_0 H -0.019204180333568 0.442281966220196 0.648413979262434 H16_0 H 0.008457811491634 0.361881558294189 0.497025425391566 C17_0 C -0.119159195152483 0.047066147747566 0.549299239676798 H17_0 H -0.027750583570163 0.085525372259162 0.620086147060382 H18_0 H -0.041786218070512 0.123948634509420 0.436758480390006 H33_0 H -0.250119833093779 0.766419613859237 0.617365508508962 H34_0 H -0.182338571417855 0.759200096583923 0.522316503207259 H19_0 H 0.076903877864082 0.348853848847804 0.722490455166452 H20_0 H 0.057529992431287 0.195813054654299 0.652724431184697 H21_0 H 0.021813325834088 0.255270263798984 0.808960832129189 H22_0 H -0.109006782210365 -0.054652704691146 0.530115474415524 H23_0 H -0.152350902749100 0.076910200202461 0.466492635369083 H24_0 H -0.140343042818635 0.054446114834701 0.655407188420540 #END