#============================================================================== data_II_min_520eV_H_only #============================================================================== loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y, -z+1/2' _cell_length_a 8.5394 _cell_length_b 15.0206 _cell_length_c 21.3960 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2744.4 _cell_formula_units_Z 8 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S -0.15300 0.02880 0.12563 S2 S 0.06250 -0.15088 0.14306 O1 O -0.31000 0.03770 0.15036 O2 O -0.12670 -0.03560 0.07590 N1 N -0.03580 0.01950 0.18291 N2 N 0.13070 -0.06663 0.24090 N3 N 0.21100 -0.14470 0.24650 C1 C 0.14900 -0.35660 0.17334 C2 C 0.26130 -0.28415 0.19174 C3 C 0.18680 -0.19578 0.19906 C4 C 0.04370 -0.05428 0.18967 C5 C -0.09420 0.13235 0.09665 C6 C 0.00640 0.13478 0.04532 C7 C 0.05190 0.21641 0.02188 C8 C -0.00480 0.29525 0.04904 C9 C -0.10490 0.29113 0.10109 C10 C -0.14970 0.20908 0.12543 C11 C 0.04540 0.38382 0.02483 H1N H 0.14045 -0.02117 0.27749 H1A H 0.09465 -0.34340 0.12765 H1B H 0.21072 -0.42052 0.16963 H1C H 0.05468 -0.36485 0.20778 H2A H 0.35467 -0.27856 0.15640 H2B H 0.32000 -0.29964 0.23621 H6A H 0.04636 0.07341 0.02364 H7A H 0.13121 0.21970 -0.01807 H9A H -0.14818 0.35248 0.12199 H10A H -0.22825 0.20536 0.16543 H11A H 0.17083 0.39529 0.03395 H11B H 0.03069 0.38842 -0.02622 H11C H -0.02102 0.43816 0.04659 #============================================================================== data_II_min_520eV_cell_fixed #============================================================================== loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y, -z+1/2' _cell_length_a 8.5394 _cell_length_b 15.0206 _cell_length_c 21.3960 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2744.4 _cell_formula_units_Z 8 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S -0.14177 0.03147 0.12688 S2 S 0.07010 -0.15374 0.14659 O1 O -0.30087 0.03970 0.15214 O2 O -0.11848 -0.03548 0.07828 N1 N -0.02344 0.01753 0.18499 N2 N 0.14095 -0.07164 0.24563 N3 N 0.21869 -0.15127 0.25184 C1 C 0.14153 -0.36157 0.17196 C2 C 0.26051 -0.29255 0.19479 C3 C 0.19277 -0.20180 0.20313 C4 C 0.05359 -0.05795 0.19361 C5 C -0.09193 0.13691 0.09610 C6 C 0.01251 0.14137 0.04591 C7 C 0.05244 0.22429 0.02146 C8 C -0.01025 0.30295 0.04643 C9 C -0.11501 0.29623 0.09657 C10 C -0.15669 0.21414 0.12153 C11 C 0.03282 0.39231 0.02047 H1N H 0.15325 -0.02537 0.28177 H1A H 0.08868 -0.34191 0.12717 H1B H 0.20064 -0.42568 0.16487 H1C H 0.04744 -0.37156 0.20616 H2A H 0.35796 -0.28815 0.16114 H2B H 0.31201 -0.31288 0.23967 H6A H 0.06031 0.08089 0.02536 H7A H 0.13380 0.22748 -0.01783 H9A H -0.16644 0.35647 0.11607 H10A H -0.23932 0.21059 0.16019 H11A H 0.15663 0.40781 0.03010 H11B H 0.01909 0.39399 -0.03066 H11C H -0.03984 0.44491 0.04097 #============================================================================== data_II_min_520eV_cell_free #============================================================================== loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y, -z+1/2' _cell_length_a 8.4158 _cell_length_b 14.9254 _cell_length_c 21.2959 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2675.0 _cell_formula_units_Z 8 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S -0.14396 0.03131 0.12636 S2 S 0.07157 -0.15363 0.14621 O1 O -0.30652 0.03934 0.15061 O2 O -0.11811 -0.03605 0.07770 N1 N -0.02649 0.01757 0.18547 N2 N 0.14175 -0.07152 0.24615 N3 N 0.22058 -0.15166 0.25241 C1 C 0.14110 -0.36256 0.17185 C2 C 0.26244 -0.29361 0.19482 C3 C 0.19462 -0.20223 0.20331 C4 C 0.05340 -0.05788 0.19388 C5 C -0.09285 0.13713 0.09584 C6 C 0.01308 0.14144 0.04548 C7 C 0.05357 0.22485 0.02100 C8 C -0.00964 0.30394 0.04623 C9 C -0.11524 0.29731 0.09680 C10 C -0.15797 0.21475 0.12168 C11 C 0.03380 0.39376 0.02018 H1N H 0.15250 -0.02526 0.28277 H1A H 0.08753 -0.34252 0.12690 H1B H 0.20029 -0.42729 0.16460 H1C H 0.04569 -0.37241 0.20625 H2A H 0.36098 -0.28927 0.16090 H2B H 0.31503 -0.31442 0.23976 H6A H 0.06122 0.08054 0.02481 H7A H 0.13587 0.22802 -0.01852 H9A H -0.16657 0.35794 0.11664 H10A H -0.24156 0.21122 0.16059 H11A H 0.15948 0.40945 0.02965 H11B H 0.01972 0.39560 -0.03119 H11C H -0.03980 0.44658 0.04092 #============================================================================== data_II_min_1200eV_cell_free #============================================================================== loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y, -z+1/2' _cell_length_a 8.2075 _cell_length_b 15.1854 _cell_length_c 21.0246 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2620.4 _cell_formula_units_Z 8 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S -0.15683 0.03347 0.12317 S2 S 0.07027 -0.14874 0.14103 O1 O -0.32225 0.04057 0.14865 O2 O -0.13128 -0.03106 0.07291 N1 N -0.03409 0.01903 0.18305 N2 N 0.14185 -0.06797 0.24295 N3 N 0.22549 -0.14695 0.24883 C1 C 0.14810 -0.35717 0.17424 C2 C 0.27298 -0.28504 0.18966 C3 C 0.19928 -0.19597 0.19883 C4 C 0.04975 -0.05469 0.19010 C5 C -0.10058 0.13872 0.09455 C6 C 0.01799 0.14395 0.04682 C7 C 0.06692 0.22661 0.02522 C8 C -0.00056 0.30415 0.05066 C9 C -0.11868 0.29673 0.09870 C10 C -0.16968 0.21458 0.12084 C11 C 0.05260 0.39303 0.02675 H1N H 0.14870 -0.02351 0.28045 H1A H 0.07750 -0.34105 0.13134 H1B H 0.21193 -0.41949 0.16536 H1C H 0.06263 -0.36761 0.21368 H2A H 0.36177 -0.28068 0.15071 H2B H 0.34155 -0.30112 0.23306 H6A H 0.06968 0.08435 0.02633 H7A H 0.15876 0.23083 -0.01217 H9A H -0.17294 0.35604 0.11854 H10A H -0.26177 0.20981 0.15796 H11A H 0.18243 0.40452 0.03715 H11B H 0.03913 0.39746 -0.02524 H11C H -0.01908 0.44579 0.04875