Vesuvianite
Groat L A, Evans R J, Cempirek J, McCammon C, Houzar S
American Mineralogist 98 (2013) 1330-1337
Fe-rich and As-bearing vesuvianite and wiluite from Kozlov, Czech Republic
_database_code_amcsd 0019914
15.7250 15.7250 11.7736 90 90 90 *P4/nnc
.25 .25 .25
atom       x       y      z   occ   Uiso
CaX1     .75     .25  .2500       .01067
CaX2 .809918  .04456 .37968       .01080
CaX3  .89867 -.17887 .89420  .962 .01983
FeX3  .89867 -.17887 .89420  .038 .01983
CaX4     .75   .7500 .14375    .5  .0116
FeY1     .75   .7500 .05348    .5  .0195
AlY2       0       0      0 .9538 .01053
AsY2       0       0      0 .0462 .01053
AlY3  .88820  .12073 .12770  .618 .00941
FeY3  .88820  .12073 .12770  .382 .00941
SiZ1     .75     .25      0       .00791
SiZ2  .82162  .04056 .87099 .9711 .00994
AsZ2  .82162  .04056 .87099 .0289 .00994
SiZ3  .91603  .84973 .36435       .00874
BT1    .0537   .0537    .25  .426  .0235
BT2      .25     .25    .25   .90   .038
O1    .77864  .17274 .08478        .0106
O2    .88004  .16113 .28361        .0120
O3    .95692  .22493 .07672        .0147
O4    .93910  .10456 .47001        .0112
O5    .82861  .01162 .18043        .0113
O6    .87975  .72413 .05417        .0150
O7A    .8237   .9446  .8210   .61  .0159
O7B    .8538   .9530  .8044   .39   .019
O8    .93977  .90858 .06781        .0108
O9    .85388  .85388    .25        .0112
O10      .75     .75  .8609  .820  .0392
O11  -.00083  .05937 .14106        .0149
O12A    .185   .2264   .307  .081   .036
O12B   .1517   .2149  .2808  .095   .032