Rossmanite
Ertl A, Rossman G R, Hughes J M, Prowatke S, Ludwig T
American Mineralogist 90 (2005) 481-487
Mn-bearing "oxy-rossmanite" with tetrahedrally-coordinated Al and B from
Austria: Structure, chemistry, and infrared and optical spectroscopic study
Sample: REDT4
Reported formula: (Na.46 Ca.01) (Al2.35 Li.32 Mn2+.28 Fe2+.04 Ti4+.01) Al6
(Si5.51 Al.25 B.24) O18 (BO3)3 [(OH)2.80 O.20] [O.86 (OH).10 F.04]
Tourmaline
Locality: Eibenstein an der Thaya, Lower Austria
_database_code_amcsd 0003739
15.8171 15.8171 7.0935 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0    .25  .46  .0278
CaX       0      0    .25  .01  .0278
AlY  .12150 .06075 -.3364 .783  .0087
LiY  .12150 .06075 -.3364 .107  .0087
Mn2Y .12150 .06075 -.3364 .093  .0087
Fe2Y .12150 .06075 -.3364 .013  .0087
Ti4Y .12150 .06075 -.3364 .004  .0087
AlZ  .29652 .26001 -.3646      .00795
SiT  .19152 .18960  .0302 .918 .00585
AlT  .19152 .18960  .0302 .042 .00585
BT   .19152 .18960  .0302 .040 .00585
B    .10969 .21937  .4801       .0084
O1        0      0 -.2049  .86  .0148
OH1       0      0 -.2049  .10  .0148
F1        0      0 -.2049  .04  .0148
O2   .06064 .12128  .5202       .0134
O3   .25794 .12897 -.4638       .0128
O4   .09530 .19060  .1038       .0133
O5   .18804 .09402  .1252       .0138
O6   .19336 .18311 -.1976       .0101
O7   .28715 .28675  .1038       .0093
O8   .20954 .27049  .4646       .0098
H3     .246  .1231   .415 .933   .054