Microsommite
Bonaccorsi E, Merlino S, Pasero M, Macedonio G
Physics and Chemistry of Minerals 28 (2001) 509-522
Microsommite: crystal chemistry, phase transitions,
Ising model and Monte Carlo simulations
_database_code_amcsd 0008599
22.161 22.161 5.358 90 90 120 P6_3
atom       x      y     z  occ  Uiso
K1     .7777  .3350 .8269  .56 .0476
Na1    .7777  .3350 .8269  .44 .0476
K2     .1084  .1100  .329  .56  .032
Na2    .1536  .1559  .331  .44  .014
Na1    .8199  .4890  .329      .0391
Ca   -.00090 .33227 .2735       .012
S1       2/3    1/3  .328       .053
OA1     .638   .312  .008   .2  .092
OA1b    .640   .366   .55 .133  .092
OB1     .608   .333  .444   .6  .092
OB1b    .611   .334  .194   .4  .092
S2         0      0  .324   .5  .024
OA2     .052   .019   .05 .167  .064
OB2a    .056   .057  .253  .28  .064
OB2b    .064   .038  .523  .22  .064
Al1   .90969 .15941 .3055      .0052
Al2   .91586 .42223 .3048      .0069
Al3   .82743 .58464 .8068      .0074
Si1   .83011 .25078 .3090      .0085
Si2   .91379 .49794 .8026      .0054
Si3   .91813 .75445 .8043      .0048
Cl1    .0203  .3471  .785  1/3  .040
Cl2   -.0004  .3423  .770  1/3  .040
Cl3    .0026  .3191  .772  1/3  .040
O1     .8790  .5479 .7677      .0112
O2     .0013  .7873  .774       .016
O3     .8788  .3319 .2706       .016
O4     .8887  .6723  .797       .013
O5    -.0037  .5515  .798       .014
O6     .8837  .2216  .299       .016
O7     .7739  .2206  .083       .020
O8     .8863  .4430 .5762       .017
O9     .8926  .1128  .582       .010
O10    .8879  .4551  .062       .012
O11    .8784  .0975  .067       .013
O12    .7860  .2318  .562       .015