Serandite
Jacobsen S D, Smyth J R, Swope R J, Sheldon R I
American Mineralogist 85 (2000) 745-752
Two proton positions in the very strong hydrogen bond of serandite,
NaMn2[Si3O8(OH)]
Sample: neutron
_database_code_amcsd 0002431
7.7163 6.9116 6.7368 90.465 94.037 102.844 P-1
atom      x      y      z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Na    .5557  .2553  .3529            .0080  .0149  .0195  .0000   .0028   .0005
Mn1   .8531  .5945  .1349 .941       .0076  .0070  .0091  .0003   .0007   .0002
Mn2   .8491  .0840  .1329 .983       .0070  .0069  .0087  .0021   .0011  -.0002
Si1   .2151  .4017  .3424            .0046  .0042  .0073  .0012   .0007  -.0001
Si2   .2059  .9511  .3512            .0054  .0042  .0053  .0012   .0004   .0005
Si3   .4543  .7370  .1428            .0040  .0041  .0069  .0010   .0002  -.0005
H1    .1482  .6374  .5498 .842       .0204  .0217  .0211  .0070   .0037   .0009
H2    .1518  .6872  .5483 .158 .015
O1    .6643  .7943  .1138            .0049  .0075  .0136  .0008   .0030  .00008
O2    .3226  .7065  .9435            .0075  .0087  .0092  .0016  -.0015  -.0007
O3    .1788  .4926  .5554            .0105  .0072  .0084  .0035   .0010  -.0014
O4    .1598  .8443  .5572            .0132  .0056  .0075  .0014   .0024   .0015
O5    .0614  .3912  .1671            .0063  .0099  .0071  .0013  -.0001   .0010
O6    .0519  .8912  .1724            .0065  .0077  .0089  .0012  -.0011  -.0007
O7    .4071  .5335  .2772            .0056  .0072  .0145  .0001   .0005   .0042
O8    .3972  .9067  .2866            .0064  .0083  .0133  .0030   .0005  -.0041
O9    .2593  .1888  .3931            .0092  .0032  .0138  .0018   .0005  -.0001