American Mineralogist Crystal Structure Database

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Pellyite
Download hom/pellyite.pdf
Meagher E P
Download am/vol61/AM61_67.pdf
American Mineralogist 61 (1976) 67-73
The atomic arrangement of pellyite: Ba2Ca(Fe,Mg)2Si6O17
_database_code_amcsd 0000493
15.677 7.15 14.209 90 90 90 Cmcm
atom     x      y     z  occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ba   .1374  .3326   .25      .00077 .00480 .00138 -.00054       0       0
Fe   .2922      0     0  .74 .00055 .00442 .00042       0       0  .00039
Mg   .2922      0     0  .11 .00055 .00442 .00042       0       0  .00039
Mn   .2922      0     0  .09 .00055 .00442 .00042       0       0  .00039
Zn   .2922      0     0  .06 .00055 .00442 .00042       0       0  .00039
Al1  .3477  .2982 .1413  .05 .00085 .00235 .00058 -.00012  .00026  .00011
Si1  .3477  .2982 .1413  .95 .00085 .00235 .00058 -.00012  .00026  .00011
Si2      0  .0612 .1080      .00061 .00264 .00057       0       0 -.00007
Ca      .5      0     0      .00076 .00405 .00086       0       0 -.00320
O1       0      0     0      .00412 .01663 .00037       0       0  .00015
O2   .3853  .1303 .0798      .00113 .00602 .00172  .00075  .00042 -.00082
O3   .0867 -.0264 .1521      .00266 .00663 .00234  .00181 -.00134 -.00156
O4   .2559  .3690 .1079      .00184 .01004 .00168  .00092  .00020  .00199
O5   .3330  .2189   .25      .00187 .00465 .00168 -.00030       0       0
O6       0  .2804 .1286      .00130 .00165 .00197       0       0  .00069
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