Oxy-schorl
Ertl A, Marschall H, Geister G, Henry D, Schertl H P,
Ntaflos T, Luvizotto G, Nasdala L, Tillmanns E
American Mineralogist 95 (2010) 1-10
Metamorphic ultrahigh-pressure tourmaline: structure,
chemistry, and correlations to P-T conditions
Locality: Saxonian Erzegebirge, Germany
_database_code_amcsd 0004995
15.929 15.929 7.183 90 90 120 R3m
atom      x      y       z  occ   Uiso
NaX       0      0   .2250  .86  .0219
CaX       0      0   .2250  .02  .0219
KX        0      0   .2250  .02  .0219
AlY  .12241 .06121  .63418 .543 .00765
FeY  .12241 .06121  .63418 .410 .00765
TiY  .12241 .06121  .63418 .037 .00765
MgY  .12241 .06121  .63418 .010 .00765
ZnY  .12241 .06121  .63418 .003 .00765
AlZ  .29781 .26128  .60853 .842 .00541
MgZ  .29781 .26128  .60853 .158 .00541
SiT  .19157 .18968 -.00115  .99 .00525
AlT  .19157 .18968 -.00115  .01 .00525
B    .10999 .21998   .4526       .0068
O1        0      0   .7708  .81  .0224
OH1       0      0   .7708  .09  .0224
F1        0      0   .7708  .10  .0224
O2   .06101 .12202  .48628       .0130
O3   .26269 .13135  .50873       .0158
H3     .252   .126    .397        .042
O4   .09338 .18676  .07027      .01067
O5   .18558 .09279  .09176      .01051
O6   .19525 .18501  .77532      .00927
O7   .28521 .28528  .07611      .00885
O8   .20931 .27011  .43816      .01020