Vesuvianite
Pavese A, Prencipe M, Tribaudino M
The Canadian Mineralogist 36 (1998) 1029-1037
X-ray and neutron single-crystal study of P4/n vesuvianite
Sample: X-ray
_database_code_amcsd 0005552
15.532 15.532 11.821 90 90 90 *P4/n
-.25 .25 0
atom      x     y     z occ  Uiso
Si1a    .25   .75     0     .0056
Si1b    .75   .25    .5     .0042
Si2a  .6814 .4602 .1303     .0058
Si2b  .4584 .6796 .3728     .0047
Si3a  .3488 .4129 .1342     .0065
Si3b  .4196 .3496 .3633     .0056
Ca1     .75   .25 .2498     .0077
Ca2a  .5453 .3117 .1195     .0069
Ca2b  .3100 .5429 .3789     .0075
Ca3a  .5992 .6784 .1212     .0111
Ca3b  .6853 .6041 .3959     .0127
Ca4a    .25   .25 .3504 .85 .0080
Ca4b    .25   .25  .153 .15 .0080
AlM1a    .5    .5     0     .0056
AlM1b    .5    .5    .5     .0056
AlM2a .3865 .6199 .1258 .75 .0029
MgM2a .3865 .6199 .1258 .23 .0029
FeM2a .3865 .6199 .1258 .02 .0029
AlM2b .6228 .3893 .3730 .73 .0029
MgM2b .6228 .3893 .3730 .25 .0029
FeM2b .6228 .3893 .3730 .02 .0029
FeM3a   .25   .25 .0315 .85 .0117
FeM3b   .25   .25  .463 .15 .0117
O1a   .2785 .6725 .0856      .008
O1b   .6733 .2814 .4152      .006
O2a   .6619 .3840 .2231     .0053
O2b   .3819 .6576 .2822      .009
O3a   .4523 .7222 .0759      .008
O3b   .7224 .4514 .4251      .007
O4a   .6063 .4391 .0332      .008
O4b   .4374 .6054 .4724     .0074
O5a   .3273 .5105 .1775     .0089
O5b   .5179 .3315 .3196     .0075
O6a   .2719 .3753 .0573      .010
O6b   .3847 .2715 .4379      .011
O7a   .6755 .5562 .1825      .010
O7b   .5560 .6702 .3261     .0073
O8a   .4398 .4079 .0650      .008
O8b   .4092 .4391 .4314      .009
O9    .3582 .3515 .2494     .0075
OH10a   .75   .75 .1275      .008
OH10b   .75   .75 .3569      .012
OH11a .4953 .5600 .1367     .0085
OH11b .5629 .4962 .3649     .0094