Scolecite
Kuntzinger S, Ghermani N E, Dusausoy Y, Lecomte C
Acta Crystallographica B54 (1998) 819-833
Distribution and topology of the electron density in an aluminosilicate
compound from high-resolution X-ray diffraction data: the case of scolecite
Note: zeolite
_database_code_amcsd 0009906
18.489 18.959 6.519 90 90.611 90 Fd
atom       x       y       z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Si1        0  .00440       0  .0061 .00714 .00687 .00429  .00014  .00009 -.00013
Si2   .14988  .20684  .62016 .00583 .00489 .00633 .00625 -.00064 -.00042 -.00035
Si3  -.16554 -.20757  .62541 .00583 .00538 .00621 .00591 -.00086  .00040  .00020
Al1   .03301  .09166  .61111  .0059 .00645 .00521 .00603 -.00011 -.00035 -.00013
Al2  -.04989 -.08706  .61566 .00625 .00694 .00544 .00638 -.00084  .00011  .00038
O1    .01582  .07447  .86835 .01097 .01699 .00843 .00753 -.00043  .00162  .00208
O2   -.01686 -.06206  .85576 .01206 .01798 .00926 .00884 -.00019 -.00428 -.00316
O3    .07063  .17453  .57520  .0084 .00592 .00668 .01256 -.00174 -.00200  .00118
O4   -.08723 -.17095  .64018 .00879 .00711 .00714 .01211 -.00276 -.00032  .00089
O5    .09212  .02618  .52445 .01053 .01108 .00824 .01227  .00245 -.00043 -.00421
O6   -.10760 -.02037  .53075 .01215 .01259 .01138 .01251  .00360  .00175  .00581
O7    .20442  .14616  .70868   .011 .00851 .01026 .01411  .00239 -.00546 -.00056
O8   -.23048 -.15649  .68706 .01147 .00997 .01240 .01213  .00294  .00373 -.00024
O9    .18249  .23368  .40244 .01229 .01055 .01698 .00941 -.00153  .00364  .00120
O10  -.17813 -.23524  .38923 .01073 .00816 .01749 .00651 -.00047 -.00156 -.00336
Ca    .22398  .01820  .61487 .01066 .01040 .01143 .01012 -.00086 -.00087 -.00123
Ow1   .03037  .20119   .0629 .03308 .05367 .02130 .02456 -.00610  .01784 -.00982
Ow2  -.05422 -.20473   .1629 .02871 .02719 .03906 .02009 -.00773  .01034 -.01041
Ow3   .06283  .32038   .3578 .02465 .01510 .01373 .04505  .00110 -.00359  .00385
H11   .02405  .16035 -.01973 .04023
H12   .05935  .23207 -.01574 .04873
H21   -.0916  -.2196  .25195 .03301
H22  -.02417 -.17535  .24588 .05306
H31   .10722  .32241  .28559  .0364
H32   .04359   .3668  .35317 .03909