#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Cocaine ' _cell_length_a 10.18738 _cell_length_b 9.67130 _cell_length_c 8.42442 _cell_angle_alpha 90 _cell_angle_beta 106.25065 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.548981 0.164828 0.714688 Biso 1.000000 C C2 1.0 0.451019 0.664828 0.285312 Biso 1.000000 C C3 1.0 0.463148 0.206835 0.535938 Biso 1.000000 C C4 1.0 0.536852 0.706835 0.464062 Biso 1.000000 C C5 1.0 0.312094 0.172270 0.519610 Biso 1.000000 C C6 1.0 0.687906 0.672270 0.480390 Biso 1.000000 C C7 1.0 0.292174 0.024586 0.576912 Biso 1.000000 C C8 1.0 0.707826 0.524586 0.423088 Biso 1.000000 C C9 1.0 0.396837 0.996170 0.746885 Biso 1.000000 C C10 1.0 0.603163 0.496170 0.253115 Biso 1.000000 C C11 1.0 0.389387 0.108750 0.878012 Biso 1.000000 C C12 1.0 0.610613 0.608750 0.121988 Biso 1.000000 C C13 1.0 0.490196 0.223661 0.853767 Biso 1.000000 C C14 1.0 0.509804 0.723661 0.146233 Biso 1.000000 C C15 1.0 0.101268 0.251826 0.322004 Biso 1.000000 C C16 1.0 0.898732 0.751826 0.677996 Biso 1.000000 C C17 1.0 0.030322 0.271737 0.142686 Biso 1.000000 C C18 1.0 0.969678 0.771737 0.857314 Biso 1.000000 C C19 1.0 0.085691 0.220276 0.018941 Biso 1.000000 C C20 1.0 0.914309 0.720276 0.981059 Biso 1.000000 C C21 1.0 0.019618 0.244630 0.852334 Biso 1.000000 C C22 1.0 0.980382 0.744630 0.147666 Biso 1.000000 C C23 1.0 0.897899 0.320688 0.807897 Biso 1.000000 C C24 1.0 0.102101 0.820688 0.192103 Biso 1.000000 C C25 1.0 0.841034 0.371055 0.930123 Biso 1.000000 C C26 1.0 0.158966 0.871055 0.069877 Biso 1.000000 C C27 1.0 0.906774 0.346556 0.096898 Biso 1.000000 C C28 1.0 0.093226 0.846556 0.903102 Biso 1.000000 C C29 1.0 0.525027 0.131655 0.413687 Biso 1.000000 C C30 1.0 0.474973 0.631655 0.586313 Biso 1.000000 C C31 1.0 0.739692 0.102591 0.344504 Biso 1.000000 C C32 1.0 0.260308 0.602591 0.655496 Biso 1.000000 C C33 1.0 0.645938 0.949074 0.859262 Biso 1.000000 C C34 1.0 0.354062 0.449074 0.140738 Biso 1.000000 C N1 1.0 0.536849 0.011191 0.724074 Biso 1.000000 N N2 1.0 0.463151 0.511191 0.275926 Biso 1.000000 N O1 1.0 0.228941 0.194820 0.346375 Biso 1.000000 O O2 1.0 0.771059 0.694820 0.653625 Biso 1.000000 O O3 1.0 0.052684 0.283980 0.435691 Biso 1.000000 O O4 1.0 0.947316 0.783980 0.564309 Biso 1.000000 O O5 1.0 0.470334 0.045586 0.309234 Biso 1.000000 O O6 1.0 0.529666 0.545586 0.690766 Biso 1.000000 O O7 1.0 0.657906 0.174364 0.438594 Biso 1.000000 O O8 1.0 0.342094 0.674364 0.561406 Biso 1.000000 O H1 1.0 0.655071 0.193663 0.731628 Biso 1.000000 H H2 1.0 0.344929 0.693663 0.268372 Biso 1.000000 H H3 1.0 0.473512 0.318118 0.518134 Biso 1.000000 H H4 1.0 0.526488 0.818118 0.481866 Biso 1.000000 H H5 1.0 0.274873 0.246727 0.593957 Biso 1.000000 H H6 1.0 0.725127 0.746727 0.406043 Biso 1.000000 H H7 1.0 0.187180 0.012399 0.584890 Biso 1.000000 H H8 1.0 0.812820 0.512399 0.415110 Biso 1.000000 H H9 1.0 0.309017 0.950315 0.487330 Biso 1.000000 H H10 1.0 0.690983 0.450315 0.512670 Biso 1.000000 H H11 1.0 0.383314 0.891108 0.787338 Biso 1.000000 H H12 1.0 0.616686 0.391108 0.212662 Biso 1.000000 H H13 1.0 0.421431 0.066620 0.003132 Biso 1.000000 H H14 1.0 0.578569 0.566620 0.996868 Biso 1.000000 H H15 1.0 0.285510 0.147954 0.856972 Biso 1.000000 H H16 1.0 0.714490 0.647954 0.143028 Biso 1.000000 H H17 1.0 0.441882 0.324431 0.821380 Biso 1.000000 H H18 1.0 0.558118 0.824431 0.178620 Biso 1.000000 H H19 1.0 0.573832 0.238405 0.966650 Biso 1.000000 H H20 1.0 0.426168 0.738405 0.033350 Biso 1.000000 H H21 1.0 0.180034 0.162575 0.054694 Biso 1.000000 H H22 1.0 0.819966 0.662575 0.945307 Biso 1.000000 H H23 1.0 0.061915 0.205934 0.756236 Biso 1.000000 H H24 1.0 0.938085 0.705934 0.243764 Biso 1.000000 H H25 1.0 0.847795 0.339675 0.678525 Biso 1.000000 H H26 1.0 0.152205 0.839675 0.321475 Biso 1.000000 H H27 1.0 0.746543 0.429535 0.894047 Biso 1.000000 H H28 1.0 0.253457 0.929535 0.105953 Biso 1.000000 H H29 1.0 0.865158 0.386295 0.192897 Biso 1.000000 H H30 1.0 0.134842 0.886295 0.807103 Biso 1.000000 H H31 1.0 0.749825 0.993493 0.378926 Biso 1.000000 H H32 1.0 0.250175 0.493493 0.621074 Biso 1.000000 H H33 1.0 0.838553 0.153915 0.380466 Biso 1.000000 H H34 1.0 0.161447 0.653915 0.619534 Biso 1.000000 H H35 1.0 0.691291 0.113086 0.212149 Biso 1.000000 H H36 1.0 0.308709 0.613086 0.787851 Biso 1.000000 H H37 1.0 0.744973 0.973441 0.839564 Biso 1.000000 H H38 1.0 0.255027 0.473441 0.160436 Biso 1.000000 H H39 1.0 0.647259 0.985021 0.983937 Biso 1.000000 H H40 1.0 0.352741 0.485021 0.016063 Biso 1.000000 H H41 1.0 0.633703 0.836858 0.855605 Biso 1.000000 H H42 1.0 0.366297 0.336858 0.144395 Biso 1.000000 H