alpha-M1 # CIF files relative to the alpha-M1 predicted structure _cell_length_a 22.23106 _cell_length_b 33.00748 _cell_length_c 7.60149 _cell_angle_alpha 90.000 _cell_angle_beta 92.669 _cell_angle_gamma 90.000 _cell_formula_units_Z 4 _symmetry_equiv_pos_as_xyz -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _symmetry_space_group_name_H-M 'P 21/c ' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0.114965 0.308218 0.711881 C 0.170443 0.287255 0.723901 H 0.181210 0.267650 0.834426 C 0.145535 0.339014 0.436899 H 0.134826 0.359697 0.329807 C 0.199980 0.316918 0.445172 O 0.241588 0.319072 0.316775 C 0.213183 0.292217 0.593891 C 0.274182 0.271526 0.619517 H 0.276915 0.247882 0.520749 H 0.276457 0.255102 0.743183 N 0.326905 0.298385 0.619694 C 0.379072 0.286867 0.549538 O 0.388626 0.257557 0.454624 C 0.331285 0.335403 0.697657 O 0.292589 0.355453 0.768674 C 0.424388 0.318522 0.597785 C 0.394558 0.348997 0.682616 C 0.486975 0.319566 0.573190 H 0.510697 0.295392 0.510137 C 0.423466 0.384640 0.745972 H 0.400095 0.408397 0.813200 C 0.486020 0.385793 0.720743 C 0.516104 0.354790 0.640085 C 0.531810 0.416514 0.777834 O 0.521362 0.444992 0.876184 C 0.580770 0.366001 0.645437 O 0.621084 0.343146 0.601428 N 0.585819 0.402319 0.727933 C 0.644782 0.420839 0.772788 H 0.678696 0.408448 0.688757 H 0.658456 0.411725 0.906603 C 0.648590 0.466869 0.755376 C 0.668696 0.489700 0.904008 H 0.681290 0.473892 1.024416 C 0.670126 0.532531 0.898883 O 0.687926 0.555985 1.041772 C 0.631853 0.486764 0.595451 O 0.613623 0.463748 0.451012 C 0.634137 0.529562 0.590850 H 0.620601 0.546075 0.473237 C 0.651153 0.552366 0.741576 C 0.647835 0.598446 0.730961 H 0.658009 0.607969 0.598610 H 0.684194 0.610590 0.816323 N 0.590190 0.616490 0.778191 C 0.534603 0.600867 0.740039 O 0.520432 0.572075 0.644722 C 0.587312 0.653294 0.856292 O 0.628746 0.676914 0.892150 C 0.490448 0.629660 0.809867 C 0.522674 0.661934 0.881037 C 0.426916 0.628008 0.803009 H 0.401367 0.603346 0.743034 C 0.494734 0.695749 0.956914 H 0.519296 0.721012 1.013918 C 0.399192 0.661969 0.877332 C 0.431263 0.693916 0.951729 C 0.386649 0.723438 1.013918 O 0.399522 0.754741 1.095719 C 0.334382 0.671460 0.889655 O 0.293915 0.648052 0.840822 N 0.331336 0.708111 0.971039 C 0.276927 0.730788 1.013456 H 0.273286 0.757618 0.930699 H 0.283085 0.742715 1.146367 C 0.217660 0.707597 1.002145 C 0.203274 0.680467 1.137659 O 0.243734 0.676688 1.279520 C 0.149087 0.658204 1.119667 H 0.136335 0.636904 1.219185 C 0.178308 0.712481 0.852463 H 0.190567 0.733412 0.751457 C 0.123846 0.690396 0.835273 O 0.082662 0.693896 0.694893 C 0.110220 0.662904 0.969588 C 0.054499 0.636589 0.951769 H 0.020224 0.649898 0.862124 H 0.034255 0.636315 1.079583 N 0.068412 0.595415 0.895056 C 0.075640 0.584714 0.725057 O 0.074860 0.606078 0.592286 C 0.072489 0.563449 1.006385 O 0.066952 0.562936 1.166871 C 0.080619 0.526995 0.896098 C 0.081572 0.539964 0.723314 C 0.080391 0.513018 0.578935 H 0.077270 0.523156 0.443761 C 0.080294 0.485688 0.943714 H 0.077113 0.475600 1.078107 C 0.079042 0.471714 0.626415 C 0.079886 0.458755 0.799421 C 0.072269 0.414142 0.796110 O 0.071076 0.392882 0.928848 C 0.069352 0.435379 0.513928 O 0.063518 0.435995 0.351995 N 0.064191 0.403514 0.624217 C 0.049242 0.362440 0.564047 H 0.030788 0.362650 0.428649 H 0.013372 0.350088 0.641174 C 0.104157 0.335266 0.570452 C 0.583635 0.484231 0.306622 H 0.570088 0.462668 0.204037 H 0.543044 0.499431 0.347911 H 0.612232 0.506359 0.245223 C 0.731954 0.539408 1.163013 H 0.713413 0.516004 1.245787 H 0.769950 0.526831 1.095365 H 0.749383 0.563372 1.249913 C 0.092599 0.723331 0.563987 H 0.055538 0.722602 0.464991 H 0.133861 0.717209 0.496865 H 0.094468 0.753697 0.620447 C 0.229893 0.649128 1.415644 H 0.267114 0.648703 1.513533 H 0.224201 0.618296 1.366138 H 0.189542 0.658027 1.482079 C 0.221694 0.335113 0.150286 H 0.254768 0.328049 0.054055 H 0.216513 0.367938 0.154870 H 0.179260 0.321807 0.102080 O 0.070779 0.304456 0.832040 C 0.073139 0.270867 0.948228 H 0.031664 0.269603 1.019007 H 0.110164 0.273740 1.046040 H 0.077332 0.242358 0.877300