Mellite
	Robl C, Kuhs W F
	Journal of Solid State Chemistry 92 (1991) 101-109
	A neutron diffraction study on hydrogen bonding in the mineral mellite (Al2[C6(COO)6]*16H2O) at 15 K
	Sample: T = 15 K
	Locality: Tatabanya, Hungary
	_database_code_amcsd 0013713
	15.553 15.553 23.110 90 90 90 *I4_1/acd
	0 -.25 .125
	atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
	Al .33164 .5 .25 .00293 .00417 .00359 0 0 -.00101
	C1 .43663 .18663 .375 .00430 .00430 .00441 -.00060 -.00022 .00022
	C2 .46949 .21710 .42767 .00492 .00568 .00381 -.00062 .00008 .00049
	C3 .44078 .17582 .48392 .00508 .00563 .00491 -.00037 .00012 .00089
	C4 .36800 .11800 .375 .00486 .00486 .00549 .00009 -.00060 .00060
	O1 .49829 .14651 .51657 .00579 .01008 .00561 .00172 -.00007 .00240
	O2 .36139 .17144 .49361 .00452 .00733 .00881 -.00019 .00119 .00126
	O3 .39024 .04421 .39113 .00572 .00551 .00991 -.00112 -.00076 .00130
	Ow1 .45281 .5 .25 .00489 .00691 .00902 0 0 -.00039
	Ow2 .33309 .61346 .22181 .00867 .00495 .00862 -.00054 -.00191 .00074
	Ow3 .32959 .54165 .32600 .00773 .00912 .00547 .00214 -.00106 -.00167
	Ow4 .20829 .5 .25 .00456 .00602 .00904 0 0 -.00045
	Ow5 .27570 .79943 .34470 .00878 .00674 .00839 .00016 .00096 -.00100
	H1 .49183 .54919 .24417 .01702 .01599 .02988 -.00137 .00049 .00298
	H2 .36115 .66293 .24199 .02100 .01455 .01999 -.00209 -.00548 -.00109
	H3 .29190 .63948 .19414 .02147 .01950 .02076 -.00025 -.00650 .00247
	H4 .28093 .57589 .34200 .01643 .02014 .01826 .00417 .00123 -.00183
	H5 .37829 .53853 .35337 .01448 .02540 .01759 .00329 -.00476 -.00209
	H6 .16989 .45036 .24910 .01707 .01676 .03140 -.00294 -.00069 -.00111
	H7 .32578 .78559 .32024 .01890 .02063 .02225 .00050 .00646 -.00195
	H8 .24795 .74404 .35346 .02240 .01735 .02398 -.00473 .00384 .00098
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