American Mineralogist Crystal Structure Database

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Cascandite
Download hom/cascandite.pdf
Mellini M, Merlino S
Download am/vol67/AM67_604.pdf
American Mineralogist 67 (1982) 604-609
The crystal structure of cascandite, CaScSi3O8(OH)
_database_code_amcsd 0000868
9.791 10.420 7.076 98.91 102.63 84.17 C-1
atom      x     y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca    .0027 .6629  .9128 0.0037 0.0024 0.0036 0.0003 0.0013 0.0010
Sc   -.0019 .6421  .4062 0.0010 0.0013 0.0010 -.0004 0.0000 0.0004
Si1   .2163 .0402  .0886 0.0019 0.0020 0.0027 -.0001 0.0004 0.0008
Si2   .2102 .0666  .5229 0.0018 0.0018 0.0026 -.0002 0.0003 0.0010
Si3   .2055 .8366  .7399 0.0020 0.0018 0.0028 -.0006 0.0002 0.0006
O1    .1160 .4490  .8729 0.0019 0.0026 0.0042 -.0004 0.0001 0.0010
O2    .1176 .4462  .4203 0.0018 0.0025 0.0040 -.0003 0.0002 0.0008
O3    .1279 .6930  .2416 0.0024 0.0038 0.0047 -.0006 0.0003 0.0013
O4    .1295 .1568 -.0262 0.0046 0.0025 0.0052 0.0010 0.0016 0.0019
O5    .1479 .2006  .6291 0.0040 0.0022 0.0049 0.0002 0.0015 0.0003
O6    .1113 .7139  .6736 0.0026 0.0024 0.0043 -.0009 -.0002 0.0008
O7    .1571 .0538  .2871 0.0023 0.0038 0.0036 -.0002 0.0006 0.0010
O8    .1507 .9458  .5940 0.0033 0.0027 0.0066 -.0009 0.0005 0.0022
OH9   .1815 .8981  .9601 0.0036 0.0029 0.0037 -.0011 0.0009 0.0001
H       .13   .18    .86
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