Lemmleinite-Ba
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N
American Mineralogist 89 (2004) 1655-1666
Origin of diffuse superstructure reflections in labuntsovite-group minerals
Note: Predicted ordered structure
Locality: Khibiny alkaline complex, Kola peninsula, Russia
_database_code_amcsd 0003656
14.2446 13.7884 15.5 90 116.709 90 I2/m
atom        x       y      z
Ti1       .25     .25     .5
Ti2         0 .226788     .5
Ti2'       .5 .273212     .5
Si1    .20840 -.11019 .65220
Si1'   .70840  .61019 .65220
Si2    .17900  .38890 .62450
Si2'   .32100  .11110 .37550
O1    -.08239  .11602 .41232
O1'    .58239  .61602 .58768
O2     .60118  .27703 .44901
OH2'   .10118  .22297 .44901
O3    -.07959  .31889 .40100
O3'    .42041  .18111 .40100
O4     .23360  .37578 .55420
O4'    .26640  .12422 .44580
O5     .13378      .5 .61440
O5'    .36622       0 .38560
O6     .26770  .37210 .73589
O6'    .23230  .12790 .26411
O7     .24768       0 .64336
O7'    .74768      .5 .64336
O8     .77440  .68389 .62020
O8'    .27440 -.18389 .62020
Ba(C)  .08710       0 .42120
WatC   .39088      .5 .57539
Mn(D)      .5      .5     .5
K(B)   .42070       0 .60219
K'(B)  -.0793      .5 .60219
Na(A)  .41340 -.26291 .75580
Wat1   .02540  .11281 .25149
Wat2   .52682 -.14701 .74534