data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.27410 0.29504 0.38780 H H2 0.31825 0.53350 0.35554 H H3 0.44300 0.22027 0.29173 C C4 0.23116 0.37182 0.34906 O O5 0.04173 0.29789 0.34468 Rh Rh6 0.99328 0.99625 0.23752 Rh Rh7 0.99210 0.33131 0.23929 Rh Rh8 0.32756 0.99514 0.23814 Rh Rh9 0.32568 0.33644 0.24664 Rh Rh10 0.66192 0.99606 0.23609 Rh Rh11 0.66565 0.33506 0.23792 Rh Rh12 0.99723 0.66708 0.23616 Rh Rh13 0.33401 0.66993 0.23669 Rh Rh14 0.66329 0.66653 0.23596 Rh Rh15 0.22249 0.11407 0.11777 Rh Rh16 0.22188 0.44271 0.11701 Rh Rh17 0.55103 0.44159 0.11704 Rh Rh18 0.55381 0.11137 0.11726 Rh Rh19 0.88975 0.11321 0.11737 Rh Rh20 0.88788 0.44313 0.11858 Rh Rh21 0.22156 0.77855 0.11740 Rh Rh22 0.55414 0.77720 0.11633 Rh Rh23 0.88813 0.77697 0.11713 Rh Rh24 0.11054 0.22135 -0.00251 Rh Rh25 0.11145 0.55612 -0.00247 Rh Rh26 0.44629 0.22408 -0.00314 Rh Rh27 0.44585 0.55740 -0.00282 Rh Rh28 0.77790 0.22443 -0.00221 Rh Rh29 0.77947 0.55800 -0.00372 Rh Rh30 0.10892 0.88587 -0.00290 Rh Rh31 0.44289 0.88830 -0.00285 Rh Rh32 0.77879 0.88909 -0.00255 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.26360 0.28889 0.39270 H H2 0.31319 0.52800 0.35952 H H3 0.42854 0.22282 0.29978 C C4 0.22691 0.36693 0.35217 O O5 0.03752 0.29320 0.34466 Rh Rh6 0.99563 0.99737 0.23652 Rh Rh7 0.99588 0.33294 0.23821 Rh Rh8 0.32975 0.99606 0.23770 Rh Rh9 0.32692 0.33906 0.24428 Rh Rh10 0.66410 0.99715 0.23553 Rh Rh11 0.66839 0.33610 0.23666 Rh Rh12 1.00008 0.66837 0.23500 Rh Rh13 0.33608 0.67085 0.23628 Rh Rh14 0.66592 0.66751 0.23520 Rh Rh15 0.22389 0.11412 0.11724 Rh Rh16 0.22286 0.44318 0.11657 Rh Rh17 0.55284 0.44240 0.11638 Rh Rh18 0.55576 0.11202 0.11646 Rh Rh19 0.89180 0.11427 0.11614 Rh Rh20 0.88976 0.44407 0.11745 Rh Rh21 0.22249 0.77857 0.11715 Rh Rh22 0.55536 0.77773 0.11584 Rh Rh23 0.88951 0.77782 0.11615 Rh Rh24 0.11122 0.22149 -0.00275 Rh Rh25 0.11138 0.55602 -0.00260 Rh Rh26 0.44694 0.22440 -0.00368 Rh Rh27 0.44629 0.55755 -0.00333 Rh Rh28 0.77866 0.22500 -0.00326 Rh Rh29 0.77974 0.55834 -0.00457 Rh Rh30 0.10877 0.88572 -0.00285 Rh Rh31 0.44323 0.88840 -0.00326 Rh Rh32 0.77874 0.88940 -0.00336 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.25412 0.28351 0.39700 H H2 0.30874 0.52308 0.36299 H H3 0.41543 0.22670 0.30636 C C4 0.22321 0.36255 0.35492 O O5 0.03414 0.28918 0.34465 Rh Rh6 0.99769 0.99833 0.23565 Rh Rh7 0.99910 0.33434 0.23728 Rh Rh8 0.33166 0.99680 0.23735 Rh Rh9 0.32886 0.34081 0.24223 Rh Rh10 0.66600 0.99805 0.23506 Rh Rh11 0.67055 0.33679 0.23566 Rh Rh12 1.00253 0.66943 0.23400 Rh Rh13 0.33791 0.67151 0.23595 Rh Rh14 0.66824 0.66832 0.23455 Rh Rh15 0.22513 0.11412 0.11679 Rh Rh16 0.22372 0.44355 0.11622 Rh Rh17 0.55446 0.44310 0.11580 Rh Rh18 0.55749 0.11258 0.11576 Rh Rh19 0.89360 0.11522 0.11506 Rh Rh20 0.89140 0.44490 0.11646 Rh Rh21 0.22330 0.77855 0.11695 Rh Rh22 0.55641 0.77817 0.11542 Rh Rh23 0.89072 0.77855 0.11529 Rh Rh24 0.11180 0.22157 -0.00293 Rh Rh25 0.11130 0.55589 -0.00269 Rh Rh26 0.44749 0.22467 -0.00415 Rh Rh27 0.44665 0.55766 -0.00376 Rh Rh28 0.77932 0.22550 -0.00417 Rh Rh29 0.77997 0.55864 -0.00531 Rh Rh30 0.10861 0.88556 -0.00277 Rh Rh31 0.44350 0.88847 -0.00360 Rh Rh32 0.77867 0.88966 -0.00406 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.24580 0.27892 0.40065 H H2 0.30493 0.51884 0.36596 H H3 0.40373 0.23131 0.31151 C C4 0.22001 0.35873 0.35732 O O5 0.03147 0.28581 0.34466 Rh Rh6 0.99944 0.99912 0.23491 Rh Rh7 1.00179 0.33552 0.23649 Rh Rh8 0.33330 0.99734 0.23706 Rh Rh9 0.33120 0.34192 0.24049 Rh Rh10 0.66761 0.99878 0.23466 Rh Rh11 0.67238 0.33727 0.23486 Rh Rh12 1.00461 0.67031 0.23314 Rh Rh13 0.33947 0.67189 0.23569 Rh Rh14 0.67025 0.66900 0.23400 Rh Rh15 0.22620 0.11409 0.11643 Rh Rh16 0.22449 0.44381 0.11598 Rh Rh17 0.55586 0.44370 0.11530 Rh Rh18 0.55901 0.11304 0.11516 Rh Rh19 0.89515 0.11604 0.11414 Rh Rh20 0.89280 0.44559 0.11563 Rh Rh21 0.22400 0.77848 0.11681 Rh Rh22 0.55730 0.77851 0.11508 Rh Rh23 0.89175 0.77918 0.11457 Rh Rh24 0.11229 0.22164 -0.00306 Rh Rh25 0.11123 0.55576 -0.00274 Rh Rh26 0.44796 0.22488 -0.00454 Rh Rh27 0.44693 0.55773 -0.00411 Rh Rh28 0.77988 0.22593 -0.00495 Rh Rh29 0.78015 0.55889 -0.00595 Rh Rh30 0.10846 0.88539 -0.00268 Rh Rh31 0.44370 0.88850 -0.00387 Rh Rh32 0.77858 0.88986 -0.00466 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.23879 0.27505 0.40370 H H2 0.30171 0.51522 0.36843 H H3 0.39357 0.23607 0.31540 C C4 0.21734 0.35554 0.35933 O O5 0.02939 0.28305 0.34469 Rh Rh6 1.00089 0.99976 0.23429 Rh Rh7 1.00401 0.33650 0.23584 Rh Rh8 0.33466 0.99776 0.23683 Rh Rh9 0.33362 0.34247 0.23916 Rh Rh10 0.66895 0.99936 0.23434 Rh Rh11 0.67390 0.33762 0.23421 Rh Rh12 1.00633 0.67103 0.23243 Rh Rh13 0.34078 0.67211 0.23549 Rh Rh14 0.67191 0.66952 0.23355 Rh Rh15 0.22710 0.11409 0.11616 Rh Rh16 0.22517 0.44398 0.11584 Rh Rh17 0.55701 0.44420 0.11489 Rh Rh18 0.56028 0.11342 0.11466 Rh Rh19 0.89645 0.11673 0.11338 Rh Rh20 0.89397 0.44618 0.11494 Rh Rh21 0.22458 0.77840 0.11671 Rh Rh22 0.55803 0.77877 0.11481 Rh Rh23 0.89261 0.77969 0.11396 Rh Rh24 0.11269 0.22168 -0.00315 Rh Rh25 0.11116 0.55563 -0.00277 Rh Rh26 0.44833 0.22505 -0.00486 Rh Rh27 0.44716 0.55778 -0.00439 Rh Rh28 0.78034 0.22628 -0.00560 Rh Rh29 0.78029 0.55909 -0.00647 Rh Rh30 0.10833 0.88524 -0.00260 Rh Rh31 0.44386 0.88850 -0.00409 Rh Rh32 0.77850 0.89002 -0.00515 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.20996 0.25984 0.41543 H H2 0.28882 0.50031 0.37828 H H3 0.35144 0.25972 0.32878 C C4 0.20656 0.34210 0.36753 O O5 0.02248 0.27238 0.34495 Rh Rh6 1.00664 1.00221 0.23187 Rh Rh7 1.01292 0.34043 0.23322 Rh Rh8 0.34012 0.99933 0.23598 Rh Rh9 0.34466 0.34248 0.23527 Rh Rh10 0.67428 1.00155 0.23309 Rh Rh11 0.67972 0.33891 0.23173 Rh Rh12 1.01317 0.67381 0.22960 Rh Rh13 0.34603 0.67278 0.23474 Rh Rh14 0.67845 0.67132 0.23180 Rh Rh15 0.23082 0.11404 0.11517 Rh Rh16 0.22793 0.44456 0.11533 Rh Rh17 0.56163 0.44608 0.11330 Rh Rh18 0.56542 0.11496 0.11267 Rh Rh19 0.90168 0.11953 0.11031 Rh Rh20 0.89865 0.44851 0.11215 Rh Rh21 0.22692 0.77802 0.11634 Rh Rh22 0.56096 0.77971 0.11374 Rh Rh23 0.89600 0.78169 0.11156 Rh Rh24 0.11433 0.22174 -0.00344 Rh Rh25 0.11089 0.55503 -0.00281 Rh Rh26 0.44984 0.22568 -0.00612 Rh Rh27 0.44804 0.55789 -0.00551 Rh Rh28 0.78220 0.22770 -0.00821 Rh Rh29 0.78083 0.55986 -0.00857 Rh Rh30 0.10780 0.88454 -0.00221 Rh Rh31 0.44446 0.88846 -0.00493 Rh Rh32 0.77810 0.89060 -0.00709 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.20263 0.25615 0.41821 H H2 0.28557 0.49646 0.38073 H H3 0.34085 0.26630 0.33173 C C4 0.20382 0.33856 0.36960 O O5 0.02109 0.26979 0.34506 Rh Rh6 1.00806 1.00280 0.23128 Rh Rh7 1.01515 0.34142 0.23256 Rh Rh8 0.34148 0.99971 0.23577 Rh Rh9 0.34737 0.34213 0.23475 Rh Rh10 0.67560 1.00208 0.23278 Rh Rh11 0.68116 0.33923 0.23111 Rh Rh12 1.01487 0.67450 0.22889 Rh Rh13 0.34735 0.67292 0.23456 Rh Rh14 0.68005 0.67171 0.23138 Rh Rh15 0.23176 0.11403 0.11494 Rh Rh16 0.22862 0.44470 0.11521 Rh Rh17 0.56278 0.44654 0.11290 Rh Rh18 0.56671 0.11535 0.11217 Rh Rh19 0.90299 0.12023 0.10954 Rh Rh20 0.89982 0.44910 0.11144 Rh Rh21 0.22751 0.77792 0.11625 Rh Rh22 0.56169 0.77994 0.11348 Rh Rh23 0.89684 0.78218 0.11096 Rh Rh24 0.11475 0.22175 -0.00351 Rh Rh25 0.11083 0.55487 -0.00282 Rh Rh26 0.45022 0.22583 -0.00643 Rh Rh27 0.44826 0.55791 -0.00578 Rh Rh28 0.78267 0.22806 -0.00887 Rh Rh29 0.78096 0.56005 -0.00911 Rh Rh30 0.10768 0.88437 -0.00211 Rh Rh31 0.44461 0.88844 -0.00514 Rh Rh32 0.77799 0.89073 -0.00758 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.19389 0.25167 0.42143 H H2 0.28164 0.49177 0.38365 H H3 0.32806 0.27445 0.33504 C C4 0.20050 0.33431 0.37207 O O5 0.01954 0.26673 0.34522 Rh Rh6 1.00975 1.00350 0.23056 Rh Rh7 1.01780 0.34261 0.23175 Rh Rh8 0.34311 1.00015 0.23551 Rh Rh9 0.35051 0.34151 0.23455 Rh Rh10 0.67718 1.00269 0.23240 Rh Rh11 0.68290 0.33962 0.23034 Rh Rh12 1.01688 0.67533 0.22804 Rh Rh13 0.34892 0.67303 0.23435 Rh Rh14 0.68190 0.67213 0.23086 Rh Rh15 0.23294 0.11413 0.11471 Rh Rh16 0.22951 0.44482 0.11511 Rh Rh17 0.56410 0.44708 0.11245 Rh Rh18 0.56826 0.11584 0.11155 Rh Rh19 0.90457 0.12109 0.10860 Rh Rh20 0.90123 0.44982 0.11059 Rh Rh21 0.22824 0.77780 0.11613 Rh Rh22 0.56256 0.78019 0.11316 Rh Rh23 0.89785 0.78277 0.11023 Rh Rh24 0.11528 0.22178 -0.00359 Rh Rh25 0.11079 0.55470 -0.00284 Rh Rh26 0.45069 0.22603 -0.00681 Rh Rh27 0.44854 0.55794 -0.00612 Rh Rh28 0.78324 0.22850 -0.00968 Rh Rh29 0.78113 0.56029 -0.00975 Rh Rh30 0.10756 0.88417 -0.00201 Rh Rh31 0.44481 0.88843 -0.00540 Rh Rh32 0.77788 0.89090 -0.00817 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.18385 0.24647 0.42494 H H2 0.27701 0.48626 0.38702 H H3 0.31302 0.28400 0.33882 C C4 0.19661 0.32929 0.37491 O O5 0.01788 0.26317 0.34545 Rh Rh6 1.01166 1.00427 0.22971 Rh Rh7 1.02090 0.34400 0.23079 Rh Rh8 0.34502 1.00063 0.23518 Rh Rh9 0.35387 0.34069 0.23480 Rh Rh10 0.67900 1.00338 0.23195 Rh Rh11 0.68493 0.34010 0.22942 Rh Rh12 1.01921 0.67629 0.22703 Rh Rh13 0.35075 0.67310 0.23409 Rh Rh14 0.68396 0.67252 0.23027 Rh Rh15 0.23442 0.11442 0.11451 Rh Rh16 0.23064 0.44494 0.11504 Rh Rh17 0.56555 0.44766 0.11198 Rh Rh18 0.57006 0.11644 0.11082 Rh Rh19 0.90641 0.12212 0.10748 Rh Rh20 0.90286 0.45067 0.10957 Rh Rh21 0.22912 0.77765 0.11597 Rh Rh22 0.56358 0.78046 0.11278 Rh Rh23 0.89899 0.78345 0.10938 Rh Rh24 0.11594 0.22186 -0.00368 Rh Rh25 0.11079 0.55451 -0.00287 Rh Rh26 0.45125 0.22630 -0.00726 Rh Rh27 0.44889 0.55799 -0.00652 Rh Rh28 0.78391 0.22905 -0.01063 Rh Rh29 0.78134 0.56058 -0.01051 Rh Rh30 0.10748 0.88397 -0.00191 Rh Rh31 0.44508 0.88843 -0.00572 Rh Rh32 0.77777 0.89111 -0.00887 data_test _audit_creation_method 'gchemol' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 8.0700 _cell_length_b 8.0700 _cell_length_c 18.5400 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H H1 0.17247 0.24061 0.42870 H H2 0.27169 0.47988 0.39083 H H3 0.29588 0.29452 0.34339 C C4 0.19220 0.32345 0.37809 O O5 0.01627 0.25914 0.34575 Rh Rh6 1.01383 1.00514 0.22873 Rh Rh7 1.02444 0.34560 0.22967 Rh Rh8 0.34719 1.00117 0.23479 Rh Rh9 0.35697 0.33995 0.23555 Rh Rh10 0.68107 1.00414 0.23141 Rh Rh11 0.68721 0.34070 0.22833 Rh Rh12 1.02185 0.67738 0.22586 Rh Rh13 0.35282 0.67317 0.23379 Rh Rh14 0.68621 0.67290 0.22958 Rh Rh15 0.23617 0.11487 0.11432 Rh Rh16 0.23196 0.44507 0.11495 Rh Rh17 0.56715 0.44831 0.11145 Rh Rh18 0.57211 0.11717 0.10997 Rh Rh19 0.90851 0.12330 0.10619 Rh Rh20 0.90473 0.45165 0.10839 Rh Rh21 0.23016 0.77750 0.11577 Rh Rh22 0.56476 0.78076 0.11233 Rh Rh23 0.90030 0.78421 0.10839 Rh Rh24 0.11676 0.22197 -0.00380 Rh Rh25 0.11085 0.55433 -0.00294 Rh Rh26 0.45192 0.22663 -0.00779 Rh Rh27 0.44933 0.55806 -0.00700 Rh Rh28 0.78471 0.22969 -0.01174 Rh Rh29 0.78161 0.56093 -0.01139 Rh Rh30 0.10746 0.88377 -0.00184 Rh Rh31 0.44545 0.88845 -0.00611 Rh Rh32 0.77768 0.89135 -0.00968