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: REDT1
Reported formula: (Na.46 Ca.01) (Al2.37 Li.33 Mn2+.25 Fe2+.04 Ti4+.01) Al6
(Si5.47 Al.28 B.25) O18 (BO3)3 [(OH)2.85 O.15] [O.86 (OH).10 F.04]
Tourmaline
Locality: Eibenstein an der Thaya, Lower Austria
_database_code_amcsd 0003738
15.8031 15.8031 7.0877 90 90 120 R3m
atom      x      y      z  occ   Uiso
NaX       0      0    .25  .46  .0275
CaX       0      0    .25  .01  .0275
AlY  .12146 .06073 -.3362 .790 .00814
LiY  .12146 .06073 -.3362 .110 .00814
Mn2Y .12146 .06073 -.3362 .083 .00814
Fe2Y .12146 .06073 -.3362 .013 .00814
Ti4Y .12146 .06073 -.3362 .003 .00814
AlZ  .29651 .25999 -.3643      .00762
SiT  .19154 .18958  .0303 .912 .00598
BT   .19154 .18958  .0303 .042 .00598
AlT  .19154 .18958  .0303 .047 .00598
B    .10956 .21912  .4803       .0077
O1        0      0 -.2052  .86  .0149
OH1       0      0 -.2052  .10  .0149
F1        0      0 -.2052  .04  .0149
O2   .06065 .12131  .5205       .0130
O3   .25787 .12893 -.4636       .0126
O4   .09524 .19049  .1043       .0124
O5   .18806 .09403  .1258       .0127
O6   .19340 .18302 -.1974      .00945
O7   .28717 .28662  .1044      .00906
O8   .20959 .27052  .4649      .00910
H3     .251  .1256   .423  .95   .053