alpha-M2 # CIF files relative to the alpha-M2 predicted structure _cell_length_a 7.72945 _cell_length_b 16.81250 _cell_length_c 20.56476 _cell_angle_alpha 92.431 _cell_angle_beta 73.529 _cell_angle_gamma 70.309 _cell_formula_units_Z 2 _symmetry_equiv_pos_as_xyz -x,-y,-z _symmetry_space_group_name_H-M 'P -1 ' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0.977204 0.858143 0.303299 C 0.976645 0.837722 0.236464 H 0.845013 0.836907 0.228313 C 1.319563 0.837526 0.259083 H 1.452672 0.836635 0.266920 C 1.319392 0.816539 0.192161 C 1.147821 0.816665 0.180813 C 1.150287 0.787356 0.109856 H 1.275902 0.791925 0.071761 H 1.024090 0.831190 0.099273 N 1.154355 0.699772 0.103564 C 1.316622 0.630407 0.094661 O 1.482287 0.627616 0.087741 C 0.997163 0.679148 0.107434 O 0.830162 0.727194 0.115004 C 1.259990 0.554739 0.091607 C 1.064667 0.584413 0.098563 C 1.375339 0.467069 0.079652 H 1.528387 0.444170 0.073394 C 0.964489 0.529441 0.092427 H 0.813357 0.552432 0.095687 C 1.080944 0.441632 0.079107 C 1.275108 0.412171 0.073886 C 1.033889 0.365706 0.063743 O 0.877680 0.368145 0.058202 C 1.349435 0.317741 0.056902 O 1.516005 0.270215 0.050607 N 1.199535 0.296802 0.051052 C 1.215113 0.209208 0.032491 H 1.362835 0.170289 0.001034 H 1.124507 0.208182 0.000578 C 1.157275 0.168187 0.095201 C 0.976318 0.158425 0.114945 H 0.879049 0.178451 0.084910 C 0.920564 0.122804 0.174434 C 1.282094 0.141838 0.134990 C 1.225074 0.106962 0.194763 H 1.321572 0.087404 0.224996 C 1.042800 0.098650 0.215276 C 0.978714 0.064270 0.281332 H 1.105696 0.029293 0.295776 H 0.919572 0.017217 0.269205 N 0.835895 0.127058 0.340769 C 0.728898 0.101456 0.394103 O 0.717376 0.030704 0.399083 C 0.805521 0.211673 0.353151 O 0.892213 0.253486 0.319750 C 0.620838 0.176643 0.448639 C 0.659288 0.245246 0.422292 C 0.508008 0.181933 0.517083 H 0.487978 0.126810 0.538652 C 0.578466 0.328334 0.460417 H 0.610558 0.381781 0.440136 C 0.432129 0.264496 0.555647 C 0.460501 0.334587 0.528451 C 0.364219 0.408355 0.585232 O 0.353100 0.482122 0.578465 C 0.327482 0.292913 0.629973 O 0.289950 0.245153 0.670699 N 0.293588 0.377180 0.642738 C 0.193787 0.426887 0.711793 H 0.166328 0.385836 0.750049 H 0.052255 0.470327 0.713011 C 0.304598 0.475952 0.734433 C 0.229919 0.566064 0.745091 C 0.342822 0.611340 0.758101 H 0.285832 0.680419 0.765164 C 0.489422 0.431484 0.739664 H 0.547689 0.362372 0.731864 C 0.603975 0.476732 0.751166 C 0.532006 0.566738 0.759145 C 0.660832 0.615649 0.764767 H 0.788514 0.574463 0.775735 H 0.581385 0.664996 0.809745 N 0.719478 0.653570 0.703259 C 0.837201 0.608912 0.640553 O 0.909976 0.530926 0.622501 C 0.658864 0.738969 0.703372 O 0.543233 0.796461 0.749926 C 0.750574 0.753026 0.633520 C 0.861096 0.673316 0.594815 C 0.980862 0.662313 0.526365 H 1.074030 0.600072 0.496815 C 0.746005 0.830404 0.608600 H 0.664108 0.892447 0.639955 C 0.975652 0.739834 0.501237 C 0.863682 0.819419 0.540020 C 0.907280 0.884206 0.498290 O 0.839940 0.961507 0.519150 C 1.093699 0.754428 0.435602 O 1.224025 0.697412 0.391806 N 1.046516 0.840156 0.439004 C 1.148679 0.880056 0.387220 H 1.297255 0.862692 0.387720 H 1.084000 0.949387 0.399886 C 1.148423 0.857861 0.314986 H 1.452398 0.798826 0.149771 H 0.844494 0.874093 0.345423 H 1.421546 0.148754 0.120269 H 0.783653 0.113991 0.188424 H 0.749037 0.441603 0.751565 H 0.089361 0.601296 0.740790