############################################## # 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 10.003997023843475 _cell_length_b 10.960556359593063 _cell_length_c 19.385885336814418 _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 0.881984273329246 0.668387015322096 0.880345958752988 C1_0 C 0.824765828618644 0.772946447490693 0.909618334395012 C3_0 C 0.905579730015803 0.661365518537218 0.809691464970023 H0_0 H 0.907866658581123 0.593096693273302 0.913823398695743 C2_0 C 0.791757866876920 0.872502194221192 0.866661029544596 N0_0 N 0.795491637139708 0.776808038203882 0.981661942463530 C4_0 C 0.869058843272658 0.758440732283738 0.766836429684352 H1_0 H 0.951193205255807 0.580750647139874 0.787585748378276 C5_0 C 0.811335483284336 0.862701588362447 0.795050355988975 S0_0 S 0.725986372587716 1.009860695002315 0.903188914367140 C6_0 C 0.883778092002902 0.745853825758326 1.032745265386525 H4_0 H 0.698484701418304 0.794697846289278 0.993949280078199 H2_0 H 0.885975120917938 0.751994061257330 0.711773910087960 H3_0 H 0.783455327024063 0.937796451994895 0.761919215449863 C7_0 C 0.830892761960308 1.127165563855345 0.864612830838045 C9_0 C 0.828383049407432 0.746918846016685 1.107750478533718 O0_0 O 1.000956830689399 0.715443924400408 1.019373821294970 C8_0 C 0.800608549489518 1.255671170189285 0.891713180610697 O1_0 O 0.917564097698419 1.106942014251158 0.821820236906869 C12_0 C 0.735576896807884 0.632471042799240 1.116631279426667 C18_0 C 0.947959183770968 0.745873523287496 1.158729897924107 C19_0 C 0.741168633671110 0.861825886525860 1.123230700491352 C10_0 C 0.917570510375769 1.298179712429044 0.938202470976507 C11_0 C 0.779504305151231 1.343122721066432 0.830168064781997 H5_0 H 0.709304421060213 1.252274738663291 0.922832224619482 C13_0 C 0.793642435478451 0.504933372633154 1.097781266317617 H12_0 H 0.645649945275989 0.650256197425918 1.086236948044434 H13_0 H 0.701763163655171 0.631210043255830 1.170430797641530 C21_0 C 1.028202195829012 0.865842146982490 1.159199158822950 H25_0 H 1.014781818711783 0.670171120286274 1.146958027497186 H26_0 H 0.907258963680603 0.729016917700886 1.210333669782238 C20_0 C 0.820242490939547 0.982166857910664 1.122693930164643 H27_0 H 0.697336942329685 0.848473936261829 1.174592935217139 H28_0 H 0.656147563066121 0.866770522466926 1.087846129826228 H6_0 H 0.897183339168206 1.389407492424293 0.958151568292708 H7_0 H 1.010960189616877 1.301132340236189 0.908967457127125 H8_0 H 0.931171894242633 1.237261896708225 0.982215204971544 H9_0 H 0.869783078165614 1.347794483044194 0.798489472586818 H10_0 H 0.755747202545321 1.434782510357512 0.848561080237636 H11_0 H 0.697351090327332 1.312590703726268 0.797375688102341 C14_0 C 0.684539041496739 0.422171145497885 1.065613357604918 C15_0 C 0.858495051669681 0.443260005271212 1.161552911032493 H14_0 H 0.872627171677769 0.516893057735785 1.058942016301242 C22_0 C 0.938894777910059 0.977349773922488 1.173393302613578 H31_0 H 1.077634736224374 0.876316959254272 1.109383982233391 H32_0 H 1.108035442310174 0.859682621722340 1.197535534914044 H29_0 H 0.752735149881809 1.057647354519373 1.135808317211674 H30_0 H 0.856665661397699 1.000730414869729 1.070362648566475 C16_0 C 0.620760758850389 0.473393028090208 0.999488225151663 H15_0 H 0.607091366718992 0.405994124944659 1.104359375869475 H16_0 H 0.728248129898143 0.332924803407891 1.053875521735065 C17_0 C 0.920807805286277 0.317269789891572 1.147909257158461 H17_0 H 0.782608363712893 0.435019674402900 1.202152316053494 H18_0 H 0.935805483286105 0.503400272858831 1.182226621724923 H33_0 H 0.997323132163951 1.061575650177132 1.170388842704488 H34_0 H 0.900687850616636 0.971872059961787 1.226454495240374 H19_0 H 0.554979805946624 0.550697230564987 1.009864705946719 H20_0 H 0.561183063098627 0.404309237024644 0.972785025911783 H21_0 H 0.697075935837510 0.505202654436166 0.963278956359621 H22_0 H 0.845231347499057 0.247321046389517 1.138456748737744 H23_0 H 0.979696906400184 0.287226835450563 1.192206488248466 H24_0 H 0.987242043727312 0.319755379909904 1.103054338905726 #END