############################################## # 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 9.937825972809833 _cell_length_b 17.663099044450057 _cell_length_c 15.342465002149568 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 52.428864908868931 _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 -1.441564947062844 0.596832460183952 0.997065731248142 C1_0 C -1.330610203942208 0.642893762920483 0.904780987577476 C3_0 C -1.383718062409916 0.557323843296260 1.047014458647755 H0_0 H -1.571282317018550 0.591348265682560 1.027008856767892 C2_0 C -1.158065032508328 0.648315496371170 0.863467362727280 N0_0 N -1.384555689529074 0.684227538685474 0.852771873224427 C4_0 C -1.215323121794967 0.563752437121751 1.007887908772964 H1_0 H -1.470147442596641 0.520324916418720 1.115868366340331 C5_0 C -1.103732326830135 0.609417039959975 0.916694002913512 S0_0 S -1.002424653711173 0.698773843954936 0.739634718522292 C6_0 C -1.530043947650941 0.677806115867425 0.860121982723392 H4_0 H -1.297734343955263 0.721575398449491 0.796067490948774 H2_0 H -1.171413975094856 0.533250592356472 1.047511106622637 H3_0 H -0.972844236463623 0.614688731342103 0.885771400081954 C7_0 C -1.059348120296763 0.797905980775828 0.781071258252540 C9_0 C -1.533908753475514 0.731238773092761 0.780825332427058 O0_0 O -1.643665852980806 0.631468304593548 0.921096515696376 C8_0 C -0.945152096271483 0.853885131810538 0.687421530130835 O1_0 O -1.181192117982414 0.815849800087343 0.873601110569362 C12_0 C -1.403733842991343 0.698742556606733 0.661547587317744 C18_0 C -1.715739696044156 0.733223736443969 0.813863188420701 C19_0 C -1.484324719192190 0.813671427502546 0.786239740232874 C10_0 C -1.039559854577505 0.883332859748136 0.642898489962169 C11_0 C -0.895039361180475 0.919942126341972 0.728185277045380 H5_0 H -0.830725007982382 0.824231024546609 0.620417608063994 C13_0 C -1.438277616927094 0.615684659189753 0.645355262947294 H12_0 H -1.276102578101338 0.703223326491629 0.639192206943660 H13_0 H -1.402423875625928 0.736278534572166 0.604128349824229 C21_0 C -1.848652747664067 0.771938546931348 0.925251200346090 H25_0 H -1.756918323158233 0.675837249995132 0.814709731108730 H26_0 H -1.708131992673439 0.763715926476267 0.748696195808999 C20_0 C -1.612894873758082 0.850059498661958 0.899782986086526 H27_0 H -1.477381576034091 0.846758004586480 0.723075994175064 H28_0 H -1.356878613412308 0.816239057823950 0.763932442536482 H6_0 H -1.080983584223981 0.837306269427403 0.616735401221148 H7_0 H -0.952375683102452 0.918806780455423 0.571234159027487 H8_0 H -1.150525791920896 0.916682348208775 0.705589683296512 H9_0 H -0.825087046675137 0.962768036233463 0.663745414200028 H10_0 H -0.814900668971129 0.900397538528591 0.750045886911535 H11_0 H -1.007946147969738 0.946678014689359 0.800440358568590 C14_0 C -1.272201385173039 0.568459717349853 0.577395053008382 C15_0 C -1.534960348658202 0.612645510597371 0.595246696931379 H14_0 H -1.520582739750867 0.588933674681074 0.726732208988848 C22_0 C -1.792307352079309 0.851665896666474 0.931167279952199 H31_0 H -1.868355541925835 0.737088244020818 0.991016963535494 H32_0 H -1.970750908292983 0.774391188045972 0.939205217035927 H29_0 H -1.571321884934963 0.907365636680582 0.899748791220635 H30_0 H -1.614752634835347 0.818395324425919 0.961999777418341 C16_0 C -1.202749102193915 0.549203448815998 0.640985263394673 H15_0 H -1.176561249420262 0.599134686225867 0.501683139166403 H16_0 H -1.295845740157896 0.515629313948823 0.551348998121072 C17_0 C -1.654597618580512 0.544278069934156 0.633557942281619 H17_0 H -1.442373619890555 0.613130458693044 0.505628933661374 H18_0 H -1.610570111754753 0.664144243121639 0.617070456671352 H33_0 H -1.882419916104769 0.875393503663301 1.013584361540512 H34_0 H -1.792752375160712 0.889521687280787 0.874845356310921 H19_0 H -1.170494597132593 0.600009208502437 0.665389378601215 H20_0 H -1.088155665953609 0.514505934422801 0.591859755720369 H21_0 H -1.296670994027888 0.517789213502632 0.716316199624270 H22_0 H -1.586797954768942 0.490455879316265 0.612054823045878 H23_0 H -1.719837630838885 0.544328576865624 0.596339167601950 H24_0 H -1.752336661651134 0.545108643679995 0.722984304697366 #END