American Mineralogist Crystal Structure Database

1 matching records for this search.

Wadalite
 
Tsukimura K, Kanazawa Y, Aoki M, Bunno M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=49&spage=205
Acta Crystallographica C49 (1993) 205-207
Structure of wadalite Ca6Al5Si2O16Cl3
Note: the values for the anisoU's are from ICSD
_database_code_amcsd 0010280
12.001 12.001 12.001 90 90 90 I-43d
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .1043      0    .25 .96 .0086  .0082  .0092  .0084      0      0  .0110
Mg    .1043      0   .250 .04 .0086  .0082  .0092  .0084      0      0  .0110
AlT1 -.0169 -.0169 -.0169 .60 .0065  .0065  .0065  .0065  .0005  .0005  .0005
SiT1 -.0169 -.0169 -.0169 .28 .0065  .0065  .0065  .0065  .0005  .0005  .0005
FeT1 -.0169 -.0169 -.0169 .12 .0065  .0065  .0065  .0065  .0005  .0005  .0005
AlT2   .375      0    .25 .68 .0066  .0016  .0090  .0090      0      0      0
SiT2   .375      0    .25 .32 .0066  .0016  .0090  .0090      0      0      0
O1    .0628  .0628  .0628     .0178  .0178  .0178  .0178  .0096  .0096  .0096
O2    .0308  .0500  .6488     .0120  .0088  .0122  .0151  .0020  .0014 -.0005
Cl     .125     .5    .25 .92 .0189  .0078  .0244  .0244      0      0      0
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