############################################## # Avant-garde Materials Simulation # ############################################## data_ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 21.556338120029810 _cell_length_b 10.374182006644348 _cell_length_c 9.334274897618032 _cell_angle_alpha 88.442491272138753 _cell_angle_beta 89.806090258566385 _cell_angle_gamma 89.862295974391188 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0_0_0_0_0 C 0.794187198915772 0.034754097125530 0.843230786692998 C0_0_1_0_0_0 C 0.201430612082367 0.546506958407875 0.667056257530541 C0_0_3_0_0_0 C 0.791435972983571 0.456769481844467 0.340624588350652 C1_0_0_0_0_0 C 0.796465114904707 0.165899769480614 0.803046928457163 C1_0_1_0_0_0 C 0.199721045131470 0.677805480028044 0.699336642564711 C1_0_3_0_0_0 C 0.796507436697317 0.326972304079842 0.303849992876949 C3_0_0_0_0_0 C 0.839269912111249 0.949533302711986 0.795004282579176 C3_0_1_0_0_0 C 0.156260421685238 0.461865588444595 0.720654741246170 C3_0_3_0_0_0 C 0.835326794978434 0.546637819001405 0.293010831209362 H0_0_0_0_0_0 H 0.757441556620496 0.001253818952194 0.914255579267483 H0_0_1_0_0_0 H 0.238233712060259 0.512219095640358 0.598377397837355 H0_0_3_0_0_0 H 0.753519396167692 0.485498128248481 0.409142195820706 C2_0_0_0_0_0 C 0.844829002493784 0.210366681150144 0.711992181240162 C2_0_1_0_0_0 C 0.151568498844837 0.723369950263222 0.788067507215251 C2_0_3_0_0_0 C 0.846297167233696 0.288690094301874 0.215606362598281 N0_0_0_0_0_0 N 0.751440816927396 0.251170334025675 0.861170172067627 N0_0_1_0_0_0 N 0.245743380626424 0.761435106563334 0.637455868877227 N0_0_3_0_0_0 N 0.752262273458166 0.237701455433516 0.362540901508783 C4_0_0_0_0_0 C 0.886015480891186 0.992982814203333 0.701972470543107 C4_0_1_0_0_0 C 0.109755736955781 0.506123876483987 0.811843124290537 C4_0_3_0_0_0 C 0.883728298470468 0.509506201145158 0.203589421980134 H1_0_0_0_0_0 H 0.838214916770242 0.849271026071842 0.830542502079775 H1_0_1_0_0_0 H 0.157628669447942 0.361295036216228 0.692180395644472 H1_0_3_0_0_0 H 0.831812226878623 0.645847094833886 0.325483341126810 C5_0_0_0_0_0 C 0.888163645424088 0.122560005718681 0.658904294734023 C5_0_1_0_0_0 C 0.108148580943994 0.635960189475400 0.846541767849429 C5_0_3_0_0_0 C 0.888295229778266 0.381691100228340 0.162569606189753 S0_0_0_0_0_0 S 0.853439619189094 0.376914141600127 0.665772626244388 S0_0_1_0_0_0 S 0.143982697971625 0.889580105203900 0.830172225468300 S0_0_3_0_0_0 S 0.858789221982176 0.124503489027525 0.170983921603409 C6_0_0_0_0_0 C 0.713024397712413 0.329298846932765 0.780834912630589 C6_0_1_0_0_0 C 0.284580304334117 0.836911075273236 0.715307741567766 C6_0_3_0_0_0 C 0.714791617090627 0.161213440853410 0.282813447151474 H4_0_0_0_0_0 H 0.742576765986987 0.238093550751335 0.968331825902097 H4_0_1_0_0_0 H 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