############################################## # 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 21.326284309728873 _cell_length_b 10.328886302136233 _cell_length_c 9.506173104563384 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 87.466657841249585 _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 -0.205551566968440 0.031262707026634 0.840441404505990 C1_0 C -0.202487579358979 0.161104488693121 0.797330892766095 C3_0 C -0.160895303773645 -0.057896766450619 0.790316531954942 H0_0 H -0.242561175315441 0.001939426417577 0.915408400753986 C2_0 C -0.153472745177566 0.200393441063766 0.701969576324977 N0_0 N -0.247663007304215 0.249594869010433 0.857073772953084 C4_0 C -0.113834118915414 -0.020158672924828 0.692161920103853 H1_0 H -0.162577711133231 -0.156859082825416 0.828085765336400 C5_0 C -0.110770121382437 0.108148490072135 0.646868897515920 S0_0 S -0.141784847441752 0.365711896094281 0.653217570424922 C6_0 C -0.286030119477684 0.326729789258459 0.781243682471098 H4_0 H -0.257469239298589 0.238912427628335 0.962668396710002 H2_0 H -0.079097333509161 -0.089432838318812 0.653497538330953 H3_0 H -0.074627707772146 0.138778277495895 0.570363780255841 C7_0 C -0.069257616351533 0.403915012702669 0.736490324632903 C9_0 C -0.334004853798450 0.411484198304039 0.867933511980798 O0_0 O -0.283518460342144 0.327042837252384 0.649832244431148 C8_0 C -0.046751793816971 0.543408014241703 0.711487391447426 O1_0 O -0.041187475325882 0.328372954200082 0.810675207645372 C12_0 C -0.386772804346731 0.320259154712109 0.932029083870684 C18_0 C -0.302010928509180 0.482214435571746 0.991174497674345 C19_0 C -0.362203827493055 0.515340041896128 0.770542667059297 C10_0 C -0.073217700136913 0.615120662309814 0.585600454469084 C11_0 C -0.058669651469634 0.620256458983532 0.849624090638876 H5_0 H 0.004155347721058 0.534853613000079 0.693431324174780 C13_0 C -0.424056989127522 0.237620356552856 0.826906562105768 H12_0 H -0.419108515820872 0.381477450904356 0.995307630909763 H13_0 H -0.365099191324373 0.256235487368379 1.007205371358288 C21_0 C -0.253982802720197 0.585673723128982 0.940916002717121 H25_0 H -0.280529643309373 0.412942697136537 1.061403873942854 H26_0 H -0.339541357456002 0.529872189990953 1.054410320391899 C20_0 C -0.315246636128601 0.621193336130594 0.721322951411542 H27_0 H -0.401451627782500 0.561114710244637 0.830262893767393 H28_0 H -0.381754354024984 0.468720627712665 0.679507195796391 H6_0 H -0.067084845634603 0.560162648438502 0.487845639694880 H7_0 H -0.047907716911956 0.706376214811776 0.572520445769122 H8_0 H -0.123206927345966 0.637502276890441 0.601893353267943 H9_0 H -0.108836752338913 0.625156184954794 0.878762502002074 H10_0 H -0.040631593215296 0.718317144305199 0.835205605699712 H11_0 H -0.034780273027161 0.575299460449801 0.936223438726170 C14_0 C -0.485781304096047 0.302454553135910 0.782160808917333 C15_0 C -0.437084344578653 0.098963931842130 0.883053158991457 H14_0 H -0.394658220012004 0.226512556600455 0.730240846811577 C22_0 C -0.284829758600609 0.686687878896007 0.846723803044851 H31_0 H -0.214712607361803 0.538743508900452 0.882311575455752 H32_0 H -0.234207181523266 0.632029076546532 1.032763806351302 H29_0 H -0.339386322096680 0.693172903175478 0.658654848406016 H30_0 H -0.278611705644541 0.578071339107656 0.651678341734651 C16_0 C -0.536826367221589 0.322308131549316 0.899683404267533 H15_0 H -0.505297345618429 0.243238495814404 0.698878156904536 H16_0 H -0.474766874964986 0.396129350687614 0.733772249575998 C17_0 C -0.378301421591725 0.013219774871766 0.887303822108052 H17_0 H -0.470933501198273 0.053035407220338 0.815358191484077 H18_0 H -0.460162462440427 0.103421293430655 0.988267830351728 H33_0 H -0.250663817944993 0.758668687433867 0.808295661844826 H34_0 H -0.320757888261848 0.739746549790988 0.909737916493961 H19_0 H -0.578203145245451 0.367927439393953 0.857348935498933 H20_0 H -0.520784129400743 0.385100362745756 0.983611240864635 H21_0 H -0.551901524995109 0.230692884329864 0.947889916832624 H22_0 H -0.353953007072040 0.007549201799486 0.783790175741912 H23_0 H -0.390580096686482 -0.085419769537981 0.920159396922343 H24_0 H -0.344942447012951 0.050510847354815 0.961171641683961 #END