Vesuvianite
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S
The Canadian Mineralogist 34 (1996) 1059-1070
X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite
Sample: X-ray data, 298 K
_database_code_amcsd 0005515
15.736 15.736 11.720 90 90 90 *P4/nnc
.25 .25 .25
atom       x       y      z occ  Uiso
SiZ1     .75     .25      0     .0101
SiZ2 -.17845  .04337 .87235     .0128
SiZ3 -.08377 -.14983 .36469     .0100
CaX1     .75     .25    .25     .0119
CaX2 -.19065  .04532 .37977     .0117
CaX3 -.10155 -.17959 .89776     .0193
CaX4     .75     .75  .1440  .5 .0148
FeY1     .75     .75  .0595  .5 .0181
AlY2       0       0      0     .0086
AlY3 -.11154  .12045 .12800 .79 .0093
FeY3 -.11154  .12045 .12800 .21 .0093
BT1    .0529   .0529    .25 .43 .0100
AlT1   .0529   .0529    .25 .18 .0100
BT2      .25     .25    .25     .0100
O1    -.2199   .1730  .0849     .0131
O2    -.1211   .1608  .2833     .0153
O3    -.0418   .2251  .0775     .0153
O4    -.0617   .1045  .4711     .0133
O5    -.1716   .0112  .1796     .0138
O6    -.1210  -.2770  .0537     .0170
O7a    .0561   .1746  .3201 .47 .0170
O7b    .0438   .1472  .3072 .53 .0170
O8    -.0606  -.0918  .0674     .0111
O9    -.1460  -.1460    .25     .0138
O10      .75     .75  .8647 .60 .0580
O11   -.0014   .0580  .1451     .0193
O12    .1780   .2735  .2040 .20 .0120