Shorl
Grice J D, Ercit T S
Neues Jahrbuch fur Mineralogie, Abhandlungen 165 (1993) 245-266
Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
Sample: Shorl 49356
Locality: York River, Hastings Co., Ontario, Canada
_database_code_amcsd 0018785
15.990 15.990 7.195 90 90 120 R3m
atom      x      y     z   occ  Uiso
NaX       0      0 .2307   .96 .0301
Fe2Y .12374 .06187 .6326  .633 .0081
AlY  .12374 .06187 .6326   .21 .0081
MgY  .12374 .06187 .6326   .15 .0081
LiY  .12374 .06187 .6326  .007 .0081
AlZ  .29846 .26179 .6111  .935 .0048
Fe2Z .29846 .26179 .6111 .0067 .0048
MgZ  .29846 .26179 .6111 .0416 .0048
TiZ  .29846 .26179 .6111 .0167 .0048
SiT  .19184 .18998     0  .967 .0048
BT   .19184 .18998     0  .015 .0048
TiT  .19184 .18998     0  .018 .0048
B     .1102  .2204 .4542       .0072
OH1       0      0 .7784   .41 .0246
F1        0      0 .7784   .19 .0246
O1        0      0 .7784   .40 .0246
O2   .06152 .12304 .4836       .0117
O3    .2674  .1337 .5114       .0131
O4   .09285  .1857 .0686       .0097
O5    .1851 .09255 .0906       .0095
O6    .1971  .1871 .7762       .0085
O7    .2851  .2852 .0788       .0085
O8    .2095  .2701 .4412       .0095
H3     .260   .130  .415       .0100