Dumortierite
Evans R J, Fyfe C A, Groat L A, Lam A E
American Mineralogist 97 (2012) 329-340
MAS NMR measurements and ab initio calculations of the 29Si chemical
shifts in dumortierite and holtite
Locality: Madagascar
_database_code_amcsd 0020826
4.6882 11.7924 20.1856 90 90 90 Pnma
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Al1a   .350    .75  .2495  .28
Al1     .40    .75  .2496  .23
Al1b   .443    .75  .2508  .24
Al2  .55789 .61031 .47248 .988  .0050  .0051  .0049 -.0001 -.0003 -.0002
Al3  .05981 .49095 .43096 .987  .0049  .0055  .0047 -.0001 -.0001  .0000
Al4  .05727 .35835 .28888 .996  .0078  .0066  .0064  .0011 -.0008 -.0001
Si1  .08701    .75 .40557 .979  .0043  .0041  .0082      0 -.0002      0
Si2  .58718 .52457 .32814 .982  .0049  .0073  .0048 -.0011  .0001  .0001
B     .2255    .25 .41611       .0059  .0080  .0065      0  .0004      0
O1    .3769    .75 .45396       .0060  .0051  .0089      0 -.0013      0
O2    .1492    .75 .32597       .0108  .0146  .0097      0  .0023      0
O3    .8955 .63932 .42430       .0054  .0051  .0072  .0002  .0005 -.0002
O4    .3997 .43611 .28257       .0057  .0076  .0056 -.0010  .0005 -.0002
O5    .3951 .55031 .39346       .0059  .0073  .0050 -.0007  .0002 -.0007
O6    .8808 .45421 .35013       .0066  .0086  .0057 -.0016 -.0005  .0007
O7    .6478 .63967 .28673       .0111  .0108  .0127  .0017  .0014 -.0016
O8    .1621    .25 .35067       .0122  .0056  .0056      0 -.0021      0
O9    .2549 .35110 .44807       .0086  .0056  .0061 -.0005 -.0017  .0005
O10   .7611    .25 .27214       .0068  .0069  .0105      0 -.0004      0
O11   .7503 .46631 .48798       .0048  .0056  .0049  .0002  .0002 -.0002