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: neutron data, 15 K
_database_code_amcsd 0005516
15.725 15.725 11.716 90 90 90 *P4/nnc
.25 .25 .25
atom       x       y      z occ  Uiso
SiZ1     .75     .25      0     .0051
SiZ2 -.17861  .04330 .87219     .0086
SiZ3 -.08392 -.15005 .36464     .0049
CaX1     .75     .25    .25     .0085
CaX2 -.19057  .04537 .38016     .0090
CaX3 -.10175 -.17934 .89736     .0201
CaX4     .75     .75  .1427  .5 .0170
FeY1     .75     .75  .0588  .5 .0168
AlY2       0       0      0     .0003
AlY3 -.11174  .12042 .12844 .79 .0035
FeY3 -.11174  .12042 .12844 .21 .0035
BT1   .05207  .05207    .25 .43 .0330
AlT1  .05207  .05207    .25 .18 .0330
BT2      .25     .25    .25     .0170
H1     .4603   .4873  .3032     .0650
O1   -.22023  .17287 .08453     .0087
O2   -.12103  .16090 .28337     .0118
O3   -.04198  .22508 .07781     .0115
O4   -.06153  .10423 .47154     .0086
O5   -.17154  .01172 .18009     .0091
O6   -.12085 -.27678 .05290     .0113
O7a   .05546  .17608 .31925 .43 .0071
O7b   .04553  .14752 .30690 .57 .0132
O8   -.06027 -.09210 .06682     .0077
O9   -.14627 -.14627    .25     .0087
O10      .75     .75 .86801 .55 .0220
O11  -.00124  .05765 .14630     .0213
O12   .17532  .22656 .29539 .22 .0590