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H96 N8 O68 P16 Zn8 |
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Reinert P, Zabukovec Logar N, Patarin J, Kaucic V |
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European Journal of Solid State and Inorganic Chemistry 35 (1998) 373-387 |
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Synthesis and structure of (Zn8 (H P O4)8 (H2 P O4)8) ((C2 H8 N)8)*4(H2 O) |
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_cod_database_code 1004025 |
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_database_code_amcsd 0012623 |
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12.6450 10.8477 14.6311 90 98.793 90 Cc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn1 .89857 .11832 .42272 .0148 .0186 .0143 -.0006 -.0016 -.0012 |
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Zn2 .15261 .36613 .50127 .0146 .0217 .0143 -.0024 -.0013 -.0025 |
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P1 .9153 .3713 .5415 .0120 .0185 .0189 -.0004 -.0031 -.0026 |
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P2 .1350 .1087 .3845 .0137 .0188 .0169 .0035 -.0009 -.0010 |
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P3 .1809 .5128 .31305 .0138 .0220 .0122 -.0030 -.0018 -.0003 |
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P4 .3676 .4755 .61224 .0147 .0190 .0131 .0012 -.0011 .0008 |
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O1 .0357 .3900 .5716 .015 .042 .012 -.002 -.002 -.004 |
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O2 .1583 .1977 .4632 .042 .024 .024 .005 -.005 -.003 |
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O3 .2667 .3990 .6005 .028 .054 .022 -.018 -.004 -.004 |
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O4 .1380 .4800 .4006 .037 .037 .019 .007 .012 .012 |
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O5 .0139 .0950 .3512 .008 .042 .019 .007 -.007 .001 |
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O6 .8881 .2867 .4605 .035 .020 .025 .000 -.010 -.013 |
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O7 .4072 .5002 .5213 .037 .031 .025 .009 .012 .009 |
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O8 .2731 .6025 .3269 .019 .032 .020 -.008 -.018 .002 |
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O9 .1856 -.0170 .4093 .023 .022 .030 .003 -.007 -.002 |
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O10 .3539 .5936 .6659 .044 .020 .033 -.002 .018 -.002 |
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O11 .0853 .5796 .2520 .022 .081 .019 .006 -.004 .008 |
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O12 .8663 .5009 .5178 .026 .021 .034 .001 -.011 -.008 |
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O13 .8634 .3256 .6264 .039 .033 .036 -.009 .020 -.007 |
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O14 .4600 .3980 .6680 .033 .048 .024 .017 -.004 .000 |
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O15 .2111 .3961 .2629 .064 .024 .051 -.014 .044 -.013 |
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O16 .1865 .1543 .2995 .027 .033 .024 -.002 .008 -.001 |
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N1 .2633 .8549 .2619 .040 .036 .026 .003 -.005 .001 |
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C1 .8678 .399 .2482 .051 .067 .046 -.003 .008 .018 |
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C2 .178 .8852 .1836 .075 .042 .037 .001 -.013 -.007 |
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N2 .5444 .3133 .4744 .038 .033 .067 .001 .022 -.008 |
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C3 .470 .257 .398 .052 .051 .092 .005 .001 -.011 |
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C4 .5991 .226 .5403 .051 .051 .057 .015 .005 -.002 |
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H1 .102 .594 .201 |
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H2 .808 .505 .534 |
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H3 .891 .362 .673 |
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H4 .469 .419 .722 |
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H5 .243 .4159 .221 |
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H6 .243 .117 .298 |
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H7 .2463 .8884 .3141 |
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H8 .2661 .7726 .2695 |
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H9 .889 .359 .196 |
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H10 .919 .382 .302 |
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H11 .865 .486 .238 |
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H12 .110 .857 .197 |
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H13 .193 .845 .128 |
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H14 .175 -.027 .174 |
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H15 .5938 .3571 .4501 |
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H16 .5075 .3662 .5049 |
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H17 .437 .321 .358 |
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H18 .416 .211 .423 |
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H19 .509 .203 .363 |
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H20 .547 .181 .569 |
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H21 .647 .269 .587 |
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H22 .639 .169 .509 |
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