Vesuvianite
Armbruster T, Gnos E
American Mineralogist 85 (2000) 570-577
Tetrahedral vacancies and cation ordering in low-temperature Mn-bearing
vesuvianites: Indication of a hydrogarnet-like substitution
Sample: NC14-2
_database_code_amcsd 0002421
15.571 15.571 11.789 90 90 90 *P4/n
.25 -.25 0
atom        x      y      z  occ Biso
Si1a     -.25    .25      0  .91  .55
Si1b     -.25    .25     .5  .83  .55
Si2a   -.0407  .3184  .1305 .908  .55
Si2b   -.0418  .1804  .3720 .992  .55
Si3a    .0875  .3483 -.1352       .55
Si3b    .0805  .1507  .6350       .55
Al1a        0      0      0  .78  .51
Mn1a        0      0      0  .22  .51
Al1b      -.5      0     .5  .92  .45
Mn1b      -.5      0     .5  .08  .45
Al2a   -.1111  .1177  .1249  .65  .54
Mn2a   -.1111  .1177  .1249  .35  .54
Al2b   -.3889  .1204  .3739  .87  .53
Mn2b   -.3889  .1204  .3739  .13  .53
Ca1      -.25    .25  .2513       .68
Ca2a   -.0446  .1882 -.1202       .74
Ca2b    .1892 -.0419  .6219       .69
Ca3a    .0975  .1778  .1176      1.33
Ca3b   -.3984 -.1809 -.3906      1.13
O1a    -.2199  .1721  .0873       .63
O1b    -.2825  .1712  .4140       .96
O2a    -.1179  .3378  .2243       .65
O2b    -.1178  .1571  .2808       .90
O3a    -.0489  .2210  .0756       .90
O3b    -.0499  .2772  .4252       .58
O4a    -.0624  .3925  .0314       .89
O4b    -.0641  .1061  .4714       .84
O5a    -.0102  .3268 -.1760       .90
O5b    -.0167  .1685  .6800      1.04
O6a     .1231  .2712 -.0574       1.2
O6b     .1159  .2293  .5602      1.15
O7a     .0556  .3256  .1821      1.12
O7b     .0552  .1734  .3258       1.1
O8a     .0929  .4378 -.0655       .65
O8b     .0904  .0608  .5674       .85
O9      .1489  .3582 -.2504       .82
O10a      .25    .25  .1332       1.9
O10b     -.25   -.25 -.3558       1.9
O11a   -.0059  .0607  .1367       .72
O11b   -.4943  .0634  .3635       .80
CaX'4b    .25    .25 -.1469 .253   .7
MnY'3a    .25    .25  .5470 .253  2.2
CaX'4a    .25    .25  .6470 .747 1.01
MnY'3a    .25    .25 -.0441 .747 1.17
O12a     .143   .292   .214  .06  .79
O12b     .161   .227   .293  .04  .79
BT2     -.253  -.222  -.228  .12  .79