#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/44/1534482.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1534482 loop_ _publ_author_name 'Sakai, Y.' 'Yoza, K.' 'Kato, C.N.' 'Nomiya, K.' _publ_section_title ; Tetrameric, trititanium(IV)-substituted polyoxotungstates with an alpha-Dawson substructure as soluble metal-oxide analogues: molecular structure of the giant "tetrapod" ((alpha-1,2,3-P2 W15 Ti3 O62)4 (mue3-Ti(O H)3)4 Cl)(45-) ; _journal_name_full 'Chemistry - A European Journal' _journal_page_first 4077 _journal_page_last 4083 _journal_volume 9 _journal_year 2003 _chemical_formula_sum 'Cl H260.71 Na14.5 O369 P8 Ti16 W60' _chemical_name_systematic ; Na14.5 H34.71 ((P2 W15 Ti3 O62)4 (Ti (O H)4)4 Cl) (H2 O)105 ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 94.525 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 26.785 _cell_length_b 50.471 _cell_length_c 27.721 _cell_volume 37358.260 _citation_journal_id_ASTM CEUJED _cod_data_source_file Sakai_CEUJED_2003_853.cif _cod_data_source_block H260.71Cl1Na14.5O369P8Ti16W60 _cod_original_cell_volume 37358.26 _cod_original_formula_sum 'H260.71 Cl1 Na14.5 O369 P8 Ti16 W60' _cod_database_code 1534482 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv W28 W+6 0.0758 0.46959 0.15162 1 0.0 O248 O-2 0.4284 0.3274 0.1362 1 0.0 O90 O-2 0.047 0.4869 0.2062 1 0.0 O370 O-2 0.1662 0.5897 0.0129 0.625 0.0 O235 O-2 0.2939 0.3321 0.1923 1 0.0 O118 O-2 0.1963 0.5016 0.3287 1 0.0 O43 O-2 0.4131 0.3839 -0.1281 1 0.0 O206 O-2 0.4929 0.1981 0.2823 1 0.0 O126 O-2 -0.127 0.2087 -0.1426 1 0.0 O9 O-2 0.2899 0.4935 -0.3595 1 0.0 Ti12 Ti+4 0.4293 0.37344 0.1266 1 0.0 O38 O-2 0.3091 0.3566 -0.2499 1 0.0 O189 O-2 0.7214 0.1971 0.1541 1 0.0 O406 O-2 0.2174 0.3017 0.2211 1 0.0 O22 O-2 0.2444 0.5516 -0.2459 1 0.0 O196 O-2 0.6759 0.2455 0.1259 1 0.0 O108 O-2 0.1193 0.4525 0.1124 1 0.0 O39 O-2 0.1665 0.4295 -0.2107 1 0.0 O355 O-2 0.4293 0.5084 0.3549 0.625 0.0 O266 O-2 0.0309 0.4859 0.9604 0.754 0.0 W8 W+6 0.41141 0.53703 -0.1994 1 0.0 O346 O-2 0.1605 0.2724 0.3068 0.625 0.0 O132 O-2 -0.115 0.2609 -0.1391 1 0.0 O294 O-2 0.066 0.2292 0.18 0.754 0.0 W10 W+6 0.4482 0.39663 -0.17931 1 0.0 O48 O-2 0.4438 0.4369 -0.0612 1 0.0 O243 O-2 0.5569 0.25 0.1923 1 0.0 O71 O-2 0.0945 0.576 0.2781 1 0.0 W1 W+6 0.4187 0.47702 -0.39161 1 0.0 O341 O-2 -0.1482 0.367 -0.3121 0.625 0.0 Na19 Na+1 -0.0404 0.1517 -0.2571 0.5 0.0 W21 W+6 0.11787 0.56477 0.21493 1 0.0 O230 O-2 0.3638 0.2906 0.1791 1 0.0 O138 O-2 -0.0374 0.272 -0.1932 1 0.0 O31 O-2 0.3905 0.3909 -0.2212 1 0.0 O284 O-2 0.9527 0.5178 0.3654 0.754 0.0 O327 O-2 0.278 0.35 0.625 0.754 0.0 O195 O-2 0.6199 0.2097 0.1625 1 0.0 O144 O-2 -0.1047 0.3117 -0.1788 1 0.0 O250 O-2 0.1269 0.4004 0.3711 0.754 0.0 O107 O-2 0.1794 0.49 0.088 1 0.0 O336 O-2 0.906 0.161 0.108 0.754 0.0 Na26 Na+1 0.5924 0.2271 0.4214 0.5 0.0 O29 O-2 0.3875 0.5207 -0.1438 1 0.0 Na22 Na+1 0.8815 0.2602 0.25 0.5 0.0 O328 O-2 0.099 0.4221 0.458 0.754 0.0 Na1 Na+1 0.4086 0.5144 0.4329 0.5 0.0 W33 W+6 -0.09468 0.19202 -0.01978 1 0.0 Ti9 Ti+4 0.1752 0.31653 0.0721 1 0.0 O337 O-2 0.286 0.2034 0.023 0.754 0.0 Na27 Na+1 0.1104 0.4819 -0.1544 0.5 0.0 O81 O-2 0.3285 0.5264 0.3914 1 0.0 O274 O-2 0.1928 0.3703 0.8625 0.754 0.0 Na10 Na+1 0.4448 0.4277 0.25 0.5 0.0 O181 O-2 -0.0121 0.2613 -0.1034 1 0.0 O19 O-2 0.5111 0.4121 -0.3205 1 0.0 O163 O-2 0.1511 0.2947 -0.1958 1 0.0 Na9 Na+1 0.2332 0.5206 0.5018 0.5 0.0 O321 O-2 0.143 0.413 0.627 0.754 0.0 O247 O-2 0.517 0.3173 0.1221 1 0.0 O277 O-2 0.125 0.3675 0.783 0.754 0.0 O219 O-2 0.4908 0.2737 0.0572 1 0.0 O106 O-2 0.2922 0.4913 0.141 1 0.0 O338 O-2 0.28 0.2718 0.086 0.754 0.0 O153 O-2 0.0973 0.2185 0.037 1 0.0 O128 O-2 -0.0858 0.1743 -0.0799 1 0.0 O147 O-2 0.0509 0.1752 0.0676 1 0.0 O380 O-2 0.0428 0.345 0.2775 0.625 0.0 O387 O-2 0.1663 0.5542 -0.0604 0.625 0.0 W38 W+6 -0.05406 0.24737 0.06283 1 0.0 O333 O-2 0.75 0.149 0.881 0.754 0.0 W43 W+6 0.14348 0.24692 0.0607 1 0.0 O93 O-2 0.3072 0.5051 0.2329 1 0.0 O159 O-2 0.0862 0.2629 0.0889 1 0.0 O364 O-2 0.5263 0.3525 -0.2788 0.625 0.0 O385 O-2 0.7571 0.1349 0.4162 0.625 0.0 O75 O-2 0.267 0.5418 0.3106 1 0.0 W45 W+6 0.00123 0.33918 0.01798 1 0.0 O267 O-2 0.2791 0.6058 0.4882 0.754 0.0 W29 W+6 0.11193 0.42302 0.23383 1 0.0 O411 O-2 0.1479 0.4653 -0.0668 1 0.0 O236 O-2 0.3333 0.3231 0.1039 1 0.0 W12 W+6 0.23041 0.43276 -0.2038 1 0.0 O270 O-2 0.9979 0.1301 0.9506 0.754 0.0 O240 O-2 0.3661 0.3653 0.1603 1 0.0 Ti6 Ti+4 0.2194 0.40663 0.1692 1 0.0 O231 O-2 0.395 0.2842 0.0725 1 0.0 W31 W+6 -0.14604 0.23649 -0.10077 1 0.0 O1 O-2 0.4379 0.4681 -0.448 1 0.0 O207 O-2 0.5471 0.1891 0.0986 1 0.0 Na29 Na+1 0.1357 0.4706 0.5489 0.5 0.0 O54 O-2 0.3859 0.3958 -0.0363 1 0.0 O167 O-2 0.064 0.3558 0.02 1 0.0 O343 O-2 -0.1736 0.3608 -0.1966 0.625 0.0 W22 W+6 0.02976 0.51319 0.24917 1 0.0 O83 O-2 0.0869 0.5891 0.1779 1 0.0 W60 W+6 0.51909 0.36496 0.22992 1 0.0 O386 O-2 0.286 0.4878 0.0146 0.625 0.0 O264 O-2 0.9663 0.0615 0.7301 0.754 0.0 O308 O-2 0.867 0.1248 0.912 0.754 0.0 W39 W+6 -0.10383 0.29133 -0.01765 1 0.0 O253 O-2 0.9156 0.3188 0.1224 0.754 0.0 W55 W+6 0.4456 0.31843 0.27469 1 0.0 O182 O-2 0.0256 0.2276 -0.0413 1 0.0 O91 O-2 0.0792 0.446 0.2794 1 0.0 O117 O-2 0.1331 0.5372 0.3464 1 0.0 O178 O-2 0.1616 0.3546 0.0567 1 0.0 O176 O-2 0.2315 0.3185 0.0268 1 0.0 Na28 Na+1 0.7926 0.2356 0.0402 0.5 0.0 O352 O-2 0.3633 0.4739 0.4501 0.625 0.0 Na17 Na+1 0.4772 0.3415 -0.0864 0.5 0.0 W3 W+6 0.45278 0.53122 -0.3232 1 0.0 W51 W+6 0.55203 0.21654 0.13352 1 0.0 O72 O-2 0.0329 0.5396 0.3029 1 0.0 O345 O-2 -0.016 0.3598 0.1633 0.625 0.0 O290 O-2 0.999 0.4041 0.953 0.754 0.0 W20 W+6 0.23416 0.5673 0.26909 1 0.0 O125 O-2 -0.206 0.2398 -0.1205 1 0.0 O169 O-2 0.1706 0.3133 -0.102 1 0.0 O46 O-2 0.2643 0.463 -0.0874 1 0.0 O242 O-2 0.5866 0.2899 0.244 1 0.0 O217 O-2 0.4313 0.2828 0.2521 1 0.0 O342 O-2 -0.0489 0.3663 -0.2339 0.625 0.0 O410 O-2 0.3287 0.2739 -0.05 1 0.0 O76 O-2 0.1766 0.5837 0.2339 1 0.0 O191 O-2 0.7864 0.2823 0.2664 1 0.0 O150 O-2 -0.0106 0.3136 -0.1342 1 0.0 O160 O-2 0.0136 0.3266 0.0821 1 0.0 O17 O-2 0.466 0.5124 -0.1981 1 0.0 W19 W+6 0.27525 0.51697 0.36108 1 0.0 O323 O-2 0.184 0.3453 0.724 0.754 0.0 O171 O-2 0.1757 0.2793 0.068 1 0.0 O131 O-2 -0.1376 0.2619 -0.0498 1 0.0 O192 O-2 0.7116 0.2479 0.2985 1 0.0 O393 O-2 0.4685 0.3245 0.5242 0.625 0.0 O85 O-2 0.0297 0.4446 0.3637 1 0.0 O361 O-2 0.3149 0.5553 -0.0304 0.625 0.0 O58 O-2 0.3637 0.502 -0.237 1 0.0 O353 O-2 0.4797 0.4874 0.4588 0.625 0.0 O302 O-2 0.361 0.3578 0.441 0.754 0.0 O238 O-2 0.3933 0.3605 0.0643 1 0.0 O59 O-2 0.4097 0.437 -0.1611 1 0.0 O276 O-2 0.1917 0.5872 0.7165 0.754 0.0 O154 O-2 -0.0103 0.2747 0.0811 1 0.0 O273 O-2 0.1391 0.5698 0.5253 0.754 0.0 O68 O-2 0.1477 0.55 0.4367 1 0.0 O320 O-2 0.203 0.1727 0.972 0.754 0.0 O408 O-2 0.3267 0.304 -0.1341 1 0.0 O165 O-2 0.1713 0.2297 0.1095 1 0.0 O227 O-2 0.5877 0.3858 0.0889 1 0.0 O262 O-2 0.3585 0.5903 0.6949 0.754 0.0 O156 O-2 0.0812 0.3261 -0.1539 1 0.0 O226 O-2 0.5227 0.3004 -0.0207 1 0.0 O268 O-2 0.855 0.3598 0.0316 0.754 0.0 W52 W+6 0.63338 0.26715 0.08346 1 0.0 O359 O-2 0.3609 0.5176 0.0634 0.625 0.0 W24 W+6 0.19536 0.47013 0.39262 1 0.0 O376 O-2 0.6756 0.2253 0.4464 0.625 0.0 W7 W+6 0.29173 0.5289 -0.24237 1 0.0 O89 O-2 0.1485 0.5469 0.1668 1 0.0 W25 W+6 0.32038 0.47229 0.26384 1 0.0 Ti2 Ti+4 0.2655 0.42615 -0.0756 1 0.0 O78 O-2 0.0145 0.4856 0.2966 1 0.0 Ti14 Ti+4 0.3377 0.31473 -0.0608 1 0.0 O405 O-2 0.1514 0.3416 0.2006 1 0.0 O222 O-2 0.4783 0.3521 0.2801 1 0.0 Na3 Na+1 -0.1216 0.3373 -0.2516 0.5 0.0 Na7 Na+1 0.2527 0.2929 0.3176 0.5 0.0 O69 O-2 0.2314 0.5423 0.3943 1 0.0 O371 O-2 0.4367 0.2886 0.4788 0.625 0.0 O200 O-2 0.5281 0.2008 0.1908 1 0.0 O357 O-2 0.7348 0.3604 0.0109 0.625 0.0 O87 O-2 0.2976 0.4915 0.3206 1 0.0 O23 O-2 0.4383 0.564 -0.1749 1 0.0 O289 O-2 0.776 0.1408 0.004 0.754 0.0 O173 O-2 0.1298 0.3966 -0.0077 1 0.0 O141 O-2 0.001 0.2239 0.0582 1 0.0 O57 O-2 0.3388 0.4623 -0.2877 1 0.0 O298 O-2 0.246 0.5889 0.55 0.754 0.0 O205 O-2 0.5501 0.2757 0.3786 1 0.0 O314 O-2 0.98 0.3399 0.647 0.754 0.0 O84 O-2 -0.0299 0.5195 0.2255 1 0.0 O388 O-2 0.4738 0.3756 -0.0094 0.625 0.0 O94 O-2 0.2302 0.5329 0.1251 1 0.0 O407 O-2 0.2349 0.3502 0.2584 1 0.0 O295 O-2 0.649 0.3217 0.426 0.754 0.0 O214 O-2 0.5829 0.2896 0.0611 1 0.0 O324 O-2 0.022 0.384 0.571 0.754 0.0 O239 O-2 0.4188 0.4079 0.1176 1 0.0 Ti13 Ti+4 0.2265 0.33774 0.1867 1 0.0 P8 P+5 0.476 0.31164 0.1551 1 0.0 O32 O-2 0.2489 0.3992 -0.2258 1 0.0 O193 O-2 0.6206 0.2552 0.3212 1 0.0 O259 O-2 0.8676 0.3556 0.8997 0.754 0.0 O281 O-2 0.4449 0.4465 0.4778 0.754 0.0 O280 O-2 0.228 0.5708 0.866 0.754 0.0 Ti5 Ti+4 0.1817 0.45161 0.0849 1 0.0 O292 O-2 0.658 0.3733 0.461 0.754 0.0 O315 O-2 0.811 0.1655 0.814 0.754 0.0 O166 O-2 0.048 0.2942 0.1596 1 0.0 Ti1 Ti+4 0.3531 0.38098 -0.0969 1 0.0 Ti10 Ti+4 0.3542 0.32802 0.1712 1 0.0 O177 O-2 0.2123 0.3221 0.1271 1 0.0 W46 W+6 0.65093 0.22708 0.29323 1 0.0 O137 O-2 -0.087 0.2998 -0.0796 1 0.0 O202 O-2 0.6791 0.2961 0.0962 1 0.0 W58 W+6 0.51782 0.30533 0.03873 1 0.0 O101 O-2 0.1404 0.538 0.0691 1 0.0 Ti4 Ti+4 0.299 0.454 0.1369 1 0.0 O257 O-2 0.1679 0.3561 0.3239 0.754 0.0 O194 O-2 0.5892 0.2153 0.2679 1 0.0 Ti16 Ti+4 0.4194 0.44198 0.0959 1 0.0 O309 O-2 0.096 0.5229 0.704 0.754 0.0 Na14 Na+1 0.7016 0.1662 0.3766 0.5 0.0 W56 W+6 0.40241 0.2619 0.20125 1 0.0 O62 O-2 0.3429 0.4261 -0.1038 1 0.0 O254 O-2 0.329 0.3581 0.3006 0.754 0.0 O15 O-2 0.2596 0.4988 -0.2723 1 0.0 O208 O-2 0.6553 0.256 0.0283 1 0.0 O318 O-2 0.318 0.618 0.418 0.754 0.0 O209 O-2 0.7189 0.3423 0.1405 1 0.0 P1 P+5 0.3804 0.48151 -0.2735 1 0.0 O174 O-2 0.1896 0.3547 -0.04 1 0.0 O180 O-2 -0.0375 0.2616 -0.017 1 0.0 O310 O-2 0.269 0.4007 0.445 0.754 0.0 O279 O-2 0.0542 0.4069 0.7543 0.754 0.0 W2 W+6 0.33159 0.52338 -0.36736 1 0.0 O234 O-2 0.4652 0.3745 0.1902 1 0.0 Na20 Na+1 0.4167 0.2493 0.3355 0.5 0.0 W59 W+6 0.55795 0.3577 0.10716 1 0.0 O146 O-2 0.1036 0.1751 -0.118 1 0.0 O291 O-2 0.03 0.5212 0.557 0.754 0.0 W17 W+6 0.06569 0.56799 0.33458 1 0.0 Na21 Na+1 0.6276 0.453 -0.2816 0.5 0.0 O74 O-2 0.1569 0.4975 0.4233 1 0.0 O134 O-2 0.0027 0.1861 -0.1084 1 0.0 O372 O-2 0.7298 0.3385 -0.2035 0.625 0.0 O283 O-2 0.7412 0.3642 0.6583 0.754 0.0 O288 O-2 0.7432 0.388 0.1456 0.754 0.0 O77 O-2 0.0688 0.5375 0.2176 1 0.0 O296 O-2 0.361 0.3015 0.442 0.754 0.0 O30 O-2 0.4967 0.4637 -0.1724 1 0.0 O306 O-2 0.924 0.6265 0.349 0.754 0.0 O14 O-2 0.2773 0.4421 -0.355 1 0.0 O220 O-2 0.549 0.339 0.0448 1 0.0 O170 O-2 0.2077 0.2792 -0.0376 1 0.0 O398 O-2 0.218 0.5941 0.135 0.625 0.0 O99 O-2 0.3823 0.4738 0.281 1 0.0 O139 O-2 0.057 0.2237 -0.1398 1 0.0 P7 P+5 0.5997 0.27046 0.2043 1 0.0 W37 W+6 0.03888 0.19913 0.02537 1 0.0 O86 O-2 0.2031 0.4496 0.4399 1 0.0 O382 O-2 0.5534 0.181 0.366 0.625 0.0 O123 O-2 0.1442 0.4649 0.2083 1 0.0 O56 O-2 0.4302 0.4672 -0.2561 1 0.0 O24 O-2 0.5651 0.4985 -0.2076 1 0.0 O258 O-2 0.2446 0.3268 0.8203 0.754 0.0 O351 O-2 0.2999 0.5578 0.4825 0.625 0.0 O100 O-2 0.3288 0.5416 0.1574 1 0.0 O344 O-2 -0.0393 0.4216 0.0607 0.625 0.0 O303 O-2 0.314 0.3653 0.532 0.754 0.0 O129 O-2 -0.1229 0.1675 0.0107 1 0.0 O225 O-2 0.4146 0.2338 0.0442 1 0.0 O155 O-2 0.0006 0.3393 -0.0503 1 0.0 P6 P+5 0.0927 0.2956 -0.0195 1 0.0 O149 O-2 -0.0561 0.3138 0.0086 1 0.0 O335 O-2 0.218 0.2971 0.751 0.754 0.0 O396 O-2 0.392 0.1973 0.3012 0.625 0.0 O356 O-2 0.3573 0.3968 0.2359 0.625 0.0 O365 O-2 0.6459 0.3494 -0.3045 0.625 0.0 O278 O-2 0.442 0.3753 0.5931 0.754 0.0 O347 O-2 0.3268 0.263 0.3775 0.625 0.0 O53 O-2 0.4121 0.4358 0.0304 1 0.0 O5 O-2 0.4931 0.5554 -0.3369 1 0.0 O223 O-2 0.4193 0.3185 0.3281 1 0.0 O203 O-2 0.6505 0.3312 0.2127 1 0.0 O412 O-2 0.1239 0.4175 -0.104 1 0.0 O33 O-2 0.2391 0.4679 -0.18 1 0.0 Na13 Na+1 -0.1267 0.2745 -0.3185 0.5 0.0 O245 O-2 0.492 0.3213 0.2063 1 0.0 O400 O-2 0.7538 0.1808 0.4635 0.625 0.0 O60 O-2 0.32 0.4305 -0.1937 1 0.0 O256 O-2 0.346 0.6074 0.8013 0.754 0.0 O390 O-2 0.5507 0.3507 0.3841 0.625 0.0 O162 O-2 0.0128 0.3656 -0.1373 1 0.0 O35 O-2 0.4449 0.4829 -0.1066 1 0.0 W11 W+6 0.3179 0.38726 -0.22545 1 0.0 Ti11 Ti+4 0.3889 0.32084 0.0587 1 0.0 W14 W+6 0.38557 0.49957 -0.08651 1 0.0 W18 W+6 0.10142 0.5213 0.41951 1 0.0 O66 O-2 0.0563 0.5494 0.3932 1 0.0 O362 O-2 0.4637 0.5797 -0.0128 0.625 0.0 Na15 Na+1 -0.2057 0.2854 -0.1906 0.5 0.0 W36 W+6 0.07226 0.19852 -0.08935 1 0.0 O21 O-2 0.1972 0.4736 -0.3434 1 0.0 O304 O-2 0.404 0.4112 0.526 0.754 0.0 O11 O-2 0.425 0.5433 -0.2662 1 0.0 W41 W+6 0.12163 0.29535 -0.14034 1 0.0 O381 O-2 0.6286 0.1448 0.3434 0.625 0.0 W26 W+6 0.28087 0.52212 0.17361 1 0.0 O120 O-2 0.1074 0.5001 0.288 1 0.0 O183 O-2 0.0499 0.3008 0.0121 1 0.0 P2 P+5 0.3535 0.4414 -0.1521 1 0.0 O4 O-2 0.3933 0.5444 -0.3584 1 0.0 O360 O-2 0.3593 0.5889 0.0568 0.625 0.0 Na11 Na+1 0.0676 0.4082 0.0822 0.5 0.0 O190 O-2 0.739 0.2451 0.2057 1 0.0 W16 W+6 0.18351 0.56896 0.38965 1 0.0 O232 O-2 0.4529 0.3199 0.038 1 0.0 O18 O-2 0.5237 0.4588 -0.2655 1 0.0 O403 O-2 0.1065 0.4555 0.6263 0.625 0.0 W40 W+6 0.03681 0.33946 -0.1063 1 0.0 O340 O-2 -0.0657 0.3032 -0.283 0.625 0.0 O158 O-2 0.1851 0.2356 0.0116 1 0.0 O241 O-2 0.6474 0.2546 0.2244 1 0.0 O168 O-2 0.0886 0.3552 -0.0697 1 0.0 O313 O-2 0.939 0.0725 0.89 0.754 0.0 O41 O-2 0.4103 0.5221 -0.0452 1 0.0 O88 O-2 0.252 0.5483 0.2152 1 0.0 O145 O-2 0.0295 0.2398 -0.234 1 0.0 O299 O-2 0.362 0.416 0.366 0.754 0.0 O409 O-2 0.4118 0.3026 -0.0729 1 0.0 O218 O-2 0.3972 0.2445 0.1391 1 0.0 Na4 Na+1 0.5785 0.3821 -0.3198 0.5 0.0 W49 W+6 0.56101 0.2801 0.3211 1 0.0 O392 O-2 0.5657 0.3784 0.5077 0.625 0.0 O317 O-2 0.762 0.1815 0.958 0.754 0.0 O311 O-2 0.911 0.1179 0.057 0.754 0.0 O285 O-2 0.212 0.3913 0.672 0.754 0.0 O37 O-2 0.4832 0.3692 -0.1887 1 0.0 O300 O-2 0.11 0.41 0.713 0.754 0.0 O184 O-2 0.0753 0.301 -0.0737 1 0.0 O16 O-2 0.3451 0.5503 -0.2163 1 0.0 O389 O-2 0.4735 0.3081 0.4151 0.625 0.0 O28 O-2 0.2847 0.5143 -0.1826 1 0.0 O36 O-2 0.4945 0.4166 -0.1363 1 0.0 W42 W+6 0.17653 0.24686 -0.05384 1 0.0 O331 O-2 0.14 0.557 0.802 0.754 0.0 W13 W+6 0.26558 0.49101 -0.12995 1 0.0 O109 O-2 0.1552 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0.3507 0.3077 1 0.0 O286 O-2 0.507 0.5123 0.988 0.754 0.0 O212 O-2 0.4595 0.2364 0.2186 1 0.0 O82 O-2 0.2757 0.5926 0.2708 1 0.0 O312 O-2 0.03 0.435 0.565 0.754 0.0 O20 O-2 0.3374 0.3992 -0.3831 1 0.0 O105 O-2 0.3208 0.4559 0.2045 1 0.0 O96 O-2 0.0651 0.4368 0.1847 1 0.0 O216 O-2 0.5739 0.3444 0.2626 1 0.0 O55 O-2 0.3908 0.4978 -0.321 1 0.0 O404 O-2 0.2351 0.4423 0.553 0.625 0.0 O221 O-2 0.5581 0.3631 0.1732 1 0.0 Na5 Na+1 0.7543 0.3099 0.0444 0.5 0.0 O293 O-2 0.604 0.3966 0.384 0.754 0.0 O45 O-2 0.2389 0.4211 -0.1398 1 0.0 O384 O-2 0.6672 0.1775 0.447 0.625 0.0 O329 O-2 0.0993 0.4494 0.7067 0.754 0.0 O188 O-2 0.6823 0.2074 0.2421 1 0.0 O186 O-2 0.1357 0.3156 -0.0042 1 0.0 O187 O-2 0.6664 0.2059 0.3411 1 0.0 O379 O-2 -0.2247 0.305 -0.1004 0.625 0.0 W23 W+6 0.06725 0.46718 0.3321 1 0.0 O67 O-2 0.0786 0.5155 0.4752 1 0.0 O172 O-2 0.1113 0.3133 0.0971 1 0.0 O367 O-2 0.6228 0.4167 -0.3597 0.625 0.0 P3 P+5 0.1521 0.5187 0.3063 1 0.0 O402 O-2 0.0566 0.4566 0.4825 0.625 0.0 Ti15 Ti+4 0.1461 0.42925 -0.0337 1 0.0 O263 O-2 0.0312 0.1225 0.8576 0.754 0.0 O350 O-2 0.1722 0.5173 0.5789 0.625 0.0 O401 O-2 0.7511 0.1836 0.0571 0.625 0.0 W9 W+6 0.50596 0.48678 -0.22486 1 0.0 O97 O-2 0.1686 0.4235 0.2836 1 0.0 O199 O-2 0.5266 0.2525 0.2901 1 0.0 O301 O-2 0.69 0.3967 0.072 0.754 0.0 O112 O-2 0.2554 0.4539 0.0778 1 0.0 O255 O-2 0.0169 0.3692 0.7092 0.754 0.0 Na16 Na+1 0.1901 0.506 -0.013 0.5 0.0 O130 O-2 -0.1528 0.2082 -0.053 1 0.0 O151 O-2 0.0606 0.275 -0.1658 1 0.0 O358 O-2 0.8211 0.306 0.1219 0.625 0.0 O70 O-2 0.2029 0.5773 0.3273 1 0.0 O185 O-2 0.1133 0.2672 -0.012 1 0.0 W15 W+6 0.47987 0.45041 -0.11129 1 0.0 O161 O-2 -0.0336 0.3657 0.03 1 0.0 O322 O-2 0.264 0.6024 0.653 0.754 0.0 O6 O-2 0.4605 0.5082 -0.3792 1 0.0 O10 O-2 0.314 0.535 -0.3052 1 0.0 O49 O-2 0.3579 0.347 -0.0797 1 0.0 O63 O-2 0.2102 0.593 0.4252 1 0.0 O152 O-2 0.1248 0.2183 -0.0651 1 0.0 O25 O-2 0.4716 0.4176 -0.2336 1 0.0 O103 O-2 0.0836 0.3945 0.2471 1 0.0 O119 O-2 0.1678 0.5357 0.2662 1 0.0 O2 O-2 0.3668 0.5019 -0.4144 1 0.0 O349 O-2 0.2842 0.4727 0.5318 0.625 0.0 O73 O-2 0.0669 0.4956 0.3807 1 0.0 Na24 Na+1 0.5161 0.3444 0.4597 0.5 0.0 O102 O-2 0.0244 0.4694 0.113 1 0.0 O40 O-2 0.2128 0.5078 -0.1144 1 0.0 O414 O-2 0.4353 0.4829 0.085 1 0.0 O175 O-2 0.2694 0.3213 -0.0623 1 0.0 Na18 Na+1 0.6735 0.3737 -0.2229 0.5 0.0 Ti7 Ti+4 0.1259 0.36146 -0.0092 1 0.0 O116 O-2 0.2867 0.4152 0.1439 1 0.0 O135 O-2 -0.0258 0.187 0.0006 1 0.0 O261 O-2 0.0181 0.5383 0.1139 0.754 0.0 O121 O-2 0.2335 0.4652 0.2495 1 0.0 O142 O-2 -0.1065 0.2731 0.0427 1 0.0 O95 O-2 0.105 0.502 0.1392 1 0.0 O124 O-2 0.2194 0.4517 0.1607 1 0.0 O269 O-2 0.9289 0.098 0.9649 0.754 0.0 O113 O-2 0.1622 0.4471 0.0233 1 0.0 O413 O-2 0.0711 0.4379 -0.0328 1 0.0 O260 O-2 0.5375 0.6074 0.6464 0.754 0.0 O47 O-2 0.3767 0.4707 -0.0458 1 0.0 W53 W+6 0.67271 0.31928 0.15202 1 0.0 O265 O-2 0.5994 0.1416 0.47 0.754 0.0 O383 O-2 -0.1884 0.245 -0.3534 0.625 0.0 O287 O-2 0.593 0.4138 0.848 0.754 0.0 O3 O-2 0.2965 0.5429 -0.4065 1 0.0 O325 O-2 0.553 0.5741 0.594 0.754 0.0 W54 W+6 0.63442 0.32657 0.27601 1 0.0 O179 O-2 -0.0645 0.2248 -0.0727 1 0.0