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Running
| data_RAZXIA_clean | |
| _audit_creation_date 2014-07-02 | |
| _audit_creation_method 'Materials Studio' | |
| _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 12.9064 | |
| _cell_length_b 12.9064 | |
| _cell_length_c 17.6614 | |
| _cell_angle_alpha 111.4310 | |
| _cell_angle_beta 111.4310 | |
| _cell_angle_gamma 90.0000 | |
| loop_ | |
| _atom_site_label | |
| _atom_site_type_symbol | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_U_iso_or_equiv | |
| _atom_site_adp_type | |
| _atom_site_occupancy | |
| K1 K 0.62500 0.71041 0.75000 0.01267 Uiso 1.00 | |
| K2 K 0.12500 0.03959 0.75000 0.01267 Uiso 1.00 | |
| K3 K 0.28959 0.87500 0.25000 0.01267 Uiso 1.00 | |
| K4 K 0.96041 0.37500 0.25000 0.01267 Uiso 1.00 | |
| Co1 Co 0.85501 0.91019 0.91934 0.01267 Uiso 1.00 | |
| Co2 Co 0.06433 0.00915 0.91934 0.01267 Uiso 1.00 | |
| Co3 Co 0.08981 0.93567 0.08066 0.01267 Uiso 1.00 | |
| Co4 Co 0.99085 0.14499 0.08066 0.01267 Uiso 1.00 | |
| Co5 Co 0.18567 0.83981 0.58066 0.01267 Uiso 1.00 | |
| Co6 Co 0.39499 0.74085 0.58066 0.01267 Uiso 1.00 | |
| Co7 Co 0.25915 0.81433 0.41934 0.01267 Uiso 1.00 | |
| Co8 Co 0.16019 0.60501 0.41934 0.01267 Uiso 1.00 | |
| Co9 Co 0.44213 0.94213 0.88426 0.01267 Uiso 1.00 | |
| Co10 Co 0.05787 0.55787 0.11574 0.01267 Uiso 1.00 | |
| Co11 Co 0.80787 0.80787 0.61574 0.01267 Uiso 1.00 | |
| Co12 Co 0.19213 0.19213 0.38426 0.01267 Uiso 1.00 | |
| H1 H 0.71910 0.87090 0.08420 0.01267 Uiso 1.00 | |
| H2 H 0.77850 0.80820 0.02100 0.01267 Uiso 1.00 | |
| H3 H 0.93680 0.86410 0.16260 0.01267 Uiso 1.00 | |
| H4 H 0.88020 0.94920 0.21860 0.01267 Uiso 1.00 | |
| H5 H 0.36510 0.21330 0.08420 0.01267 Uiso 1.00 | |
| H6 H 0.24250 0.21280 0.02100 0.01267 Uiso 1.00 | |
| H7 H 0.22580 0.29850 0.16260 0.01267 Uiso 1.00 | |
| H8 H 0.33840 0.26940 0.21860 0.01267 Uiso 1.00 | |
| H9 H 0.12910 0.63490 0.91580 0.01267 Uiso 1.00 | |
| H10 H 0.19180 0.75750 0.97900 0.01267 Uiso 1.00 | |
| H11 H 0.13590 0.77420 0.83740 0.01267 Uiso 1.00 | |
| H12 H 0.05080 0.66160 0.78140 0.01267 Uiso 1.00 | |
| H13 H 0.78670 0.28090 0.91580 0.01267 Uiso 1.00 | |
| H14 H 0.78720 0.22150 0.97900 0.01267 Uiso 1.00 | |
| H15 H 0.70150 0.06320 0.83740 0.01267 Uiso 1.00 | |
| H16 H 0.73060 0.11980 0.78140 0.01267 Uiso 1.00 | |
| H17 H 0.88490 0.87910 0.41580 0.01267 Uiso 1.00 | |
| H18 H 0.00750 0.94180 0.47900 0.01267 Uiso 1.00 | |
| H19 H 0.02420 0.88590 0.33740 0.01267 Uiso 1.00 | |
| H20 H 0.91160 0.80080 0.28140 0.01267 Uiso 1.00 | |
| H21 H 0.53090 0.53670 0.41580 0.01267 Uiso 1.00 | |
| H22 H 0.47150 0.53720 0.47900 0.01267 Uiso 1.00 | |
| H23 H 0.31320 0.45150 0.33740 0.01267 Uiso 1.00 | |
| H24 H 0.36980 0.48060 0.28140 0.01267 Uiso 1.00 | |
| H25 H 0.46330 0.11510 0.58420 0.01267 Uiso 1.00 | |
| H26 H 0.46280 0.99250 0.52100 0.01267 Uiso 1.00 | |
| H27 H 0.54850 0.97580 0.66260 0.01267 Uiso 1.00 | |
| H28 H 0.51940 0.08840 0.71860 0.01267 Uiso 1.00 | |
| H29 H 0.12090 0.46910 0.58420 0.01267 Uiso 1.00 | |
| H30 H 0.05820 0.52850 0.52100 0.01267 Uiso 1.00 | |
| H31 H 0.11410 0.68680 0.66260 0.01267 Uiso 1.00 | |
| H32 H 0.19920 0.63020 0.71860 0.01267 Uiso 1.00 | |
| C1 C 0.66914 0.90376 0.97330 0.01267 Uiso 1.00 | |
| C2 C 0.75451 0.87938 0.04648 0.01267 Uiso 1.00 | |
| C3 C 0.85970 0.97169 0.10402 0.01267 Uiso 1.00 | |
| C4 C 0.92563 0.94220 0.18420 0.01267 Uiso 1.00 | |
| C5 C 0.03824 0.01433 0.24384 0.01267 Uiso 1.00 | |
| C6 C 0.82318 0.08701 0.13594 0.01267 Uiso 1.00 | |
| C7 C 0.30416 0.06954 0.97330 0.01267 Uiso 1.00 | |
| C8 C 0.29197 0.16710 0.04648 0.01267 Uiso 1.00 | |
| C9 C 0.24432 0.13233 0.10402 0.01267 Uiso 1.00 | |
| C10 C 0.25857 0.24200 0.18420 0.01267 Uiso 1.00 | |
| C11 C 0.20560 0.22951 0.24384 0.01267 Uiso 1.00 | |
| C12 C 0.31276 0.04893 0.13594 0.01267 Uiso 1.00 | |
| C13 C 0.09624 0.69584 0.02670 0.01267 Uiso 1.00 | |
| C14 C 0.12062 0.70803 0.95352 0.01267 Uiso 1.00 | |
| C15 C 0.02831 0.75568 0.89598 0.01267 Uiso 1.00 | |
| C16 C 0.05780 0.74143 0.81580 0.01267 Uiso 1.00 | |
| C17 C 0.98567 0.79440 0.75616 0.01267 Uiso 1.00 | |
| C18 C 0.91299 0.68724 0.86406 0.01267 Uiso 1.00 | |
| C19 C 0.93046 0.33086 0.02670 0.01267 Uiso 1.00 | |
| C20 C 0.83290 0.24549 0.95352 0.01267 Uiso 1.00 | |
| C21 C 0.86767 0.14030 0.89598 0.01267 Uiso 1.00 | |
| C22 C 0.75800 0.07437 0.81580 0.01267 Uiso 1.00 | |
| C23 C 0.77049 0.96176 0.75616 0.01267 Uiso 1.00 | |
| C24 C 0.95107 0.17682 0.86406 0.01267 Uiso 1.00 | |
| C25 C 0.94584 0.84624 0.52670 0.01267 Uiso 1.00 | |
| C26 C 0.95803 0.87062 0.45352 0.01267 Uiso 1.00 | |
| C27 C 0.00568 0.77831 0.39598 0.01267 Uiso 1.00 | |
| C28 C 0.99143 0.80780 0.31580 0.01267 Uiso 1.00 | |
| C29 C 0.04440 0.73567 0.25616 0.01267 Uiso 1.00 | |
| C30 C 0.93724 0.66299 0.36406 0.01267 Uiso 1.00 | |
| C31 C 0.58086 0.68046 0.52670 0.01267 Uiso 1.00 | |
| C32 C 0.49549 0.58290 0.45352 0.01267 Uiso 1.00 | |
| C33 C 0.39030 0.61767 0.39598 0.01267 Uiso 1.00 | |
| C34 C 0.32437 0.50800 0.31580 0.01267 Uiso 1.00 | |
| C35 C 0.21176 0.52049 0.25616 0.01267 Uiso 1.00 | |
| C36 C 0.42682 0.70107 0.36406 0.01267 Uiso 1.00 | |
| C37 C 0.31954 0.05416 0.47330 0.01267 Uiso 1.00 | |
| C38 C 0.41710 0.04197 0.54648 0.01267 Uiso 1.00 | |
| C39 C 0.38233 0.99432 0.60402 0.01267 Uiso 1.00 | |
| C40 C 0.49200 0.00857 0.68420 0.01267 Uiso 1.00 | |
| C41 C 0.47951 0.95560 0.74384 0.01267 Uiso 1.00 | |
| C42 C 0.29893 0.06276 0.63594 0.01267 Uiso 1.00 | |
| C43 C 0.15376 0.41914 0.47330 0.01267 Uiso 1.00 | |
| C44 C 0.12938 0.50451 0.54648 0.01267 Uiso 1.00 | |
| C45 C 0.22169 0.60970 0.60402 0.01267 Uiso 1.00 | |
| C46 C 0.19220 0.67563 0.68420 0.01267 Uiso 1.00 | |
| C47 C 0.26433 0.78824 0.74384 0.01267 Uiso 1.00 | |
| C48 C 0.33701 0.57318 0.63594 0.01267 Uiso 1.00 | |
| O1 O 0.69431 0.91855 0.91524 0.01267 Uiso 1.00 | |
| O2 O 0.56860 0.90487 0.97080 0.01267 Uiso 1.00 | |
| O3 O 0.11830 0.99939 0.21804 0.01267 Uiso 1.00 | |
| O4 O 0.04836 0.08785 0.31778 0.01267 Uiso 1.00 | |
| O5 O 0.86224 0.16703 0.12332 0.01267 Uiso 1.00 | |
| O6 O 0.75153 0.09633 0.17022 0.01267 Uiso 1.00 | |
| O7 O 0.92894 0.97387 0.05734 0.01267 Uiso 1.00 | |
| O8 O 0.22093 0.99669 0.91524 0.01267 Uiso 1.00 | |
| O9 O 0.40220 0.06593 0.97080 0.01267 Uiso 1.00 | |
| O10 O 0.09974 0.21865 0.21804 0.01267 Uiso 1.00 | |
| O11 O 0.26942 0.22993 0.31778 0.01267 Uiso 1.00 | |
| O12 O 0.26108 0.95629 0.12332 0.01267 Uiso 1.00 | |
| O13 O 0.41869 0.07389 0.17022 0.01267 Uiso 1.00 | |
| O14 O 0.12840 0.08347 0.05734 0.01267 Uiso 1.00 | |
| O15 O 0.08145 0.77907 0.08476 0.01267 Uiso 1.00 | |
| O16 O 0.09513 0.59780 0.02920 0.01267 Uiso 1.00 | |
| O17 O 0.00061 0.90026 0.78196 0.01267 Uiso 1.00 | |
| O18 O 0.91215 0.73058 0.68222 0.01267 Uiso 1.00 | |
| O19 O 0.83297 0.73892 0.87668 0.01267 Uiso 1.00 | |
| O20 O 0.90367 0.58131 0.82978 0.01267 Uiso 1.00 | |
| O21 O 0.02613 0.87160 0.94266 0.01267 Uiso 1.00 | |
| O22 O 0.00331 0.30569 0.08476 0.01267 Uiso 1.00 | |
| O23 O 0.93407 0.43140 0.02920 0.01267 Uiso 1.00 | |
| O24 O 0.78135 0.88170 0.78196 0.01267 Uiso 1.00 | |
| O25 O 0.77007 0.95164 0.68222 0.01267 Uiso 1.00 | |
| O26 O 0.04371 0.13776 0.87668 0.01267 Uiso 1.00 | |
| O27 O 0.92611 0.24847 0.82978 0.01267 Uiso 1.00 | |
| O28 O 0.91653 0.07106 0.94266 0.01267 Uiso 1.00 | |
| O29 O 0.02907 0.83145 0.58476 0.01267 Uiso 1.00 | |
| O30 O 0.84780 0.84513 0.52920 0.01267 Uiso 1.00 | |
| O31 O 0.15026 0.75061 0.28196 0.01267 Uiso 1.00 | |
| O32 O 0.98058 0.66215 0.18222 0.01267 Uiso 1.00 | |
| O33 O 0.98892 0.58297 0.37668 0.01267 Uiso 1.00 | |
| O34 O 0.83131 0.65367 0.32978 0.01267 Uiso 1.00 | |
| O35 O 0.12160 0.77613 0.44266 0.01267 Uiso 1.00 | |
| O36 O 0.55569 0.75331 0.58476 0.01267 Uiso 1.00 | |
| O37 O 0.68140 0.68407 0.52920 0.01267 Uiso 1.00 | |
| O38 O 0.13170 0.53135 0.28196 0.01267 Uiso 1.00 | |
| O39 O 0.20164 0.52007 0.18222 0.01267 Uiso 1.00 | |
| O40 O 0.38776 0.79371 0.37668 0.01267 Uiso 1.00 | |
| O41 O 0.49847 0.67611 0.32978 0.01267 Uiso 1.00 | |
| O42 O 0.32106 0.66653 0.44266 0.01267 Uiso 1.00 | |
| O43 O 0.24669 0.97093 0.41524 0.01267 Uiso 1.00 | |
| O44 O 0.31593 0.15220 0.47080 0.01267 Uiso 1.00 | |
| O45 O 0.46865 0.84974 0.71804 0.01267 Uiso 1.00 | |
| O46 O 0.47993 0.01942 0.81778 0.01267 Uiso 1.00 | |
| O47 O 0.20629 0.01108 0.62332 0.01267 Uiso 1.00 | |
| O48 O 0.32389 0.16869 0.67022 0.01267 Uiso 1.00 | |
| O49 O 0.33347 0.87840 0.55734 0.01267 Uiso 1.00 | |
| O50 O 0.16855 0.44431 0.41524 0.01267 Uiso 1.00 | |
| O51 O 0.15487 0.31860 0.47080 0.01267 Uiso 1.00 | |
| O52 O 0.24939 0.86830 0.71804 0.01267 Uiso 1.00 | |
| O53 O 0.33785 0.79836 0.81778 0.01267 Uiso 1.00 | |
| O54 O 0.41703 0.61224 0.62332 0.01267 Uiso 1.00 | |
| O55 O 0.34633 0.50153 0.67022 0.01267 Uiso 1.00 | |
| O56 O 0.22387 0.67894 0.55734 0.01267 Uiso 1.00 | |