American Mineralogist Crystal Structure Database

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Kuzelite
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Allmann R
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1977 (1977) 136-144
Refinement of the hybrid layer structure [Ca2Al(OH)6]+*[1/2SO4*3H2O]-
Note: z(Wat1) adjusted to match reported bond lengths
_database_code_amcsd 0014757
5.7586 5.7586 26.7946 90 90 120 R-3
atom     x      y      z occ Biso  B(1,1)  B(2,2)  B(3,3)  B(1,2)   B(1,3)   B(2,3)
Ca     2/3    1/3 .02134          .006433 .006433 .000783 .003217        0        0
Al       0      0      0          .005730 .005730 .000662 .002865        0        0
Oh   .2511 -.0547 .03731          .009147 .010755 .000742 .005428 -.000056  .000318
H     .211  -.115  .0667      3.2
S        0      0  .4955 .25      .019702 .019702 .000961 .000985        0        0
O1       0      0  .5486 .25      .061316 .061316 .000592 .030658        0        0
O2   .2688  .1821  .4771 .25      .035986 .046640 .001765 .015982  .000430 -.000075
Wat2 .2688  .1821  .4771 1/6      .035986 .046640 .001765 .015982  .000430 -.000075
Wat1   2/3    1/3 .11452          .038498 .038498 .000992 .019249        0        0
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