########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_0 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Al1 0.24588 0.73995 0.24879999999999997 Al Al2 0.25721 0.24028 0.25021999999999994 Al Al3 0.7576 0.2596300000000001 0.74982 Al Al4 0.74546 0.7593200000000001 0.7487199999999999 Al H1 0.44425000000000003 0.23359 0.38591 H H2 0.0646 0.7523 0.38739 H H3 0.05611 0.7374000000000002 0.11637999999999998 H H4 0.43959 0.25158 0.11141999999999999 H H5 0.55977 0.7591500000000001 0.61057 H H6 0.94409 0.25091 0.61904 H H7 0.93667 0.26799 0.89499 H H8 0.55818 0.7495900000000001 0.8803599999999999 H H9 0.36583 0.82127 0.43738 H H10 0.14048 0.16750000000000004 0.45019 H H11 0.13218 0.32987 0.06557999999999999 H H12 0.36607 0.6610200000000002 0.056409999999999995 H H13 0.63927 0.17338000000000003 0.55901 H H14 0.86869 0.8368000000000001 0.55672 H H15 0.8611 0.67539 0.9442199999999998 H H16 0.63654 0.33033000000000007 0.94333 H H17 0.45709999999999995 0.8793700000000001 0.5385199999999999 H H18 0.04707 0.12030000000000002 0.5504199999999999 H H19 0.03884 0.39069000000000004 0.96728 H H20 0.45767 0.61479 0.95387 H H21 0.54762 0.11250000000000002 0.4585 H H22 0.96227 0.88454 0.45724 H H23 0.9533199999999998 0.6155400000000001 0.04487 H H24 0.54268 0.38091 0.04178 H H25 0.72781 0.50268 0.8508399999999999 H H26 0.23334999999999997 0.48416 0.14556 H H27 0.76697 0.007270000000000001 0.6439 H H28 0.25693 0.9854700000000001 0.35628 H C1 0.34386 0.4968600000000001 0.34635999999999995 C C2 0.16327 0.48421000000000003 0.35250999999999993 C C3 0.15746 0.9994100000000001 0.15404999999999996 C C4 0.34048 0.9837500000000001 0.14798 C C5 0.66176 0.50078 0.64835 C C6 0.8439299999999998 0.51644 0.6521499999999999 C C7 0.83924 0.002030000000000002 0.8527299999999999 C C8 0.65912 0.015249999999999998 0.84652 C C9 0.39934 0.52214 0.40681999999999996 C C10 0.1078 0.46404 0.41356 C C11 0.10017 0.027900000000000008 0.09598 C C12 0.39676 0.9619200000000001 0.08803999999999998 C C13 0.60541 0.47233 0.5891099999999999 C C14 0.9004200000000001 0.53865 0.59268 C C15 0.8936100000000001 0.9764900000000001 0.91476 C C16 0.60307 0.03549 0.9065699999999999 C C17 0.40335 0.7064200000000002 0.44991 C C18 0.10287 0.28382 0.45985999999999994 C C19 0.09463 0.21465 0.05402 C C20 0.40246 0.7794400000000001 0.04401999999999999 C C21 0.60141 0.28739000000000003 0.54643 C C22 0.9059900000000001 0.7197900000000002 0.54704 C C23 0.8982699999999999 0.7907600000000001 0.95736 C C24 0.59842 0.21527000000000002 0.9525199999999999 C C25 0.45405 0.73825 0.5055099999999999 C C26 0.05121 0.2583500000000001 0.51506 C C27 0.04282 0.24833000000000002 0.9998999999999999 C C28 0.45334 0.75422 0.98782 C C29 0.55036 0.25397 0.49134 C C30 0.9578300000000001 0.74586 0.49215999999999993 C C31 0.9493 0.75849 0.01271 C C32 0.5466 0.24238000000000004 0.007199999999999999 C C33 0.5002 0.40259 0.47655999999999993 C C34 0.007009999999999999 0.5932700000000001 0.48026 C C35 0.9984299999999999 0.9095700000000001 0.02794 C C36 0.49704 0.09077 0.01957 C C37 0.50388 0.58893 0.52024 C C38 0.0018199999999999996 0.4106 0.52667 C C39 0.99348 0.09781000000000001 0.98513 C C40 0.50192 0.9078800000000001 0.9738399999999999 C C41 0.447 0.3729 0.42002 C C42 0.060759999999999995 0.61603 0.42379 C C43 0.05245 0.8787600000000001 0.08335 C C44 0.4434699999999999 0.11436 0.07616 C C45 0.55715 0.61981 0.5765 C C46 0.9477999999999999 0.38736000000000004 0.58277 C C47 0.9402900000000001 0.12747 0.9286399999999999 C C48 0.55528 0.8850900000000002 0.91684 C O1 0.31343 0.65786 0.32554 O O2 0.19345 0.3215 0.33355 O O3 0.18725 0.16067 0.17553 O O4 0.31044 0.8213500000000001 0.16802 O O5 0.69388 0.34106000000000003 0.66708 O O6 0.8129300000000002 0.6780200000000001 0.67087 O O7 0.8097 0.8406200000000001 0.83119 O O8 0.68973 0.17774 0.82744 O O9 0.33016 0.32047 0.32101 O O10 0.17646 0.65963 0.32511 O O11 0.17324 0.8216800000000001 0.17664999999999997 O O12 0.32626 0.15984 0.1731 O O13 0.67393 0.6775400000000001 0.67449 O O14 0.83027 0.34093 0.6789999999999999 O O15 0.8264499999999999 0.17924 0.827 O O16 0.67297 0.84053 0.81959 O O17 0.24989 0.48960000000000004 0.20094 O O18 0.25292 0.9892700000000001 0.29767 O O19 0.75 0.5097 0.7983699999999999 O O20 0.75323 0.00982 0.70039 O O21 0.46643760254590233 0.8987832545768681 0.27827748460508267 O C49 0.46807227545185287 0.743807037964389 0.2464419216013683 C O22 0.4697069483578034 0.5888308213520594 0.21460635859771454 O _cell_angle_alpha 89.73757999999998 _cell_angle_beta 89.93954 _cell_angle_gamma 90.01639 _cell_length_a 19.79319 _cell_length_b 6.659960000000001 _cell_length_c 16.45174 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _symmetry_int_tables_number 1 _symmetry_space_group_name_H-M 'P 1'