beta-M2 # CIF files relative to the beta-M2 predicted structure _cell_length_a 34.23678 _cell_length_b 29.30914 _cell_length_c 5.50048 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_formula_units_Z 4 _symmetry_equiv_pos_as_xyz -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _symmetry_space_group_name_H-M 'P 212121 ' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C 0.280278 0.926748 0.923767 C 0.314798 0.951645 0.966193 H 0.337579 0.951045 0.830735 C 0.254306 0.952810 1.311562 H 0.231528 0.953334 1.447541 C 0.288989 0.977102 1.354779 C 0.319345 0.976932 1.182665 C 0.356521 1.003514 1.235188 H 0.356504 1.015167 1.423732 H 0.356212 1.034434 1.124595 N 0.392072 0.977104 1.192547 C 0.404282 0.943151 1.341383 O 0.389754 0.929498 1.532687 C 0.416639 0.984330 1.003669 O 0.414847 1.013766 0.844251 C 0.441506 0.926059 1.238503 C 0.449030 0.951057 1.030514 C 0.467125 0.892374 1.328594 H 0.461703 0.873692 1.494770 C 0.482914 0.944707 0.887776 H 0.489199 0.964806 0.727952 C 0.508339 0.910509 0.976142 C 0.500961 0.886086 1.186099 C 0.547603 0.896410 0.889379 O 0.564504 0.913476 0.713710 C 0.535469 0.856812 1.231878 O 0.539456 0.832848 1.413975 N 0.561149 0.864948 1.049143 C 0.600506 0.845382 1.035754 H 0.613966 0.847227 1.215283 H 0.618928 0.866347 0.918724 C 0.602157 0.796047 0.948263 C 0.619111 0.784771 0.722200 H 0.630029 0.811287 0.604065 C 0.622109 0.738727 0.649004 C 0.588389 0.760620 1.098468 C 0.591226 0.714907 1.024856 H 0.581000 0.688691 1.146140 C 0.607562 0.703485 0.798251 C 0.609378 0.653787 0.716857 H 0.633787 0.637359 0.808716 H 0.616087 0.652114 0.522978 N 0.573350 0.628243 0.764513 C 0.567710 0.599509 0.955246 O 0.590707 0.589061 1.118732 C 0.541646 0.630987 0.618170 O 0.537060 0.653177 0.430474 C 0.527395 0.581000 0.929990 C 0.511773 0.600176 0.721981 C 0.506572 0.549373 1.075200 H 0.518534 0.534299 1.238098 C 0.474085 0.589944 0.634757 H 0.462106 0.604850 0.471048 C 0.468576 0.539320 0.988746 C 0.453453 0.558448 0.779402 C 0.413982 0.539087 0.742828 O 0.393594 0.546946 0.563540 C 0.438168 0.507973 1.085693 O 0.442732 0.483017 1.263751 N 0.407304 0.510416 0.931546 C 0.371972 0.482528 0.956113 H 0.377906 0.452687 1.068984 H 0.364142 0.468843 0.778253 C 0.336850 0.508043 1.057910 C 0.319361 0.543698 0.924806 C 0.286133 0.566173 1.013925 H 0.273053 0.592340 0.903711 C 0.320400 0.495219 1.282628 H 0.333038 0.467733 1.387072 C 0.287172 0.518090 1.372126 C 0.269859 0.553871 1.239612 C 0.232880 0.576753 1.334395 H 0.230846 0.571690 1.530654 H 0.207706 0.559070 1.257926 N 0.230400 0.625561 1.279958 C 0.247880 0.657598 1.419713 O 0.266674 0.652807 1.608645 C 0.211016 0.643765 1.087617 O 0.191806 0.623989 0.929804 C 0.216412 0.694016 1.103240 C 0.238687 0.702212 1.308379 C 0.248550 0.746297 1.389172 H 0.265344 0.752571 1.552320 C 0.201976 0.729494 0.953390 H 0.183897 0.723409 0.795549 C 0.233965 0.781518 1.240695 C 0.212161 0.773833 1.033217 C 0.201548 0.819382 0.934118 O 0.180692 0.825762 0.754527 C 0.236823 0.831404 1.274724 O 0.252340 0.849359 1.452539 N 0.217499 0.850843 1.085745 C 0.212574 0.900190 1.054054 H 0.189917 0.912031 1.178339 H 0.202068 0.907976 0.871261 C 0.249741 0.927541 1.095500 H 0.292227 0.995563 1.523165 H 0.277352 0.907338 0.757816 H 0.575967 0.767696 1.274591 H 0.635205 0.730598 0.475695 H 0.274849 0.508166 1.544440 H 0.330354 0.553803 0.749243