American Mineralogist Crystal Structure Database

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Calcium catapleiite
Download hom/calciumcatapleiite.pdf
Merlino S, Pasero M, Bellezza M, Pushcharovsky D Y, Gobetchia E R,
Zubkova N V, Pekov I V
Download cm/vol42/CM42_1037.pdf
The Canadian Mineralogist 42 (2004) 1037-1045
The crystal structure of calcium catapleiite
_database_code_amcsd 0005960
7.378 12.779 10.096 90 90 90 Pbnn
atom     x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1     .5    .5     0 .776 .0157  .0188  .0134  .0147  .0043 -.0046 -.0025
Ca2  .7485   .75     0 .224 .0145  .0106  .0213  .0116      0      0  .0044
Zr   .7442   .25     0      .0092  .0098  .0113  .0066      0      0  .0001
Si1  .4545 .3467 .7488      .0119  .0119  .0154  .0087  .0024  .0002 -.0007
Si2    .25 .5528   .75      .0115  .0150  .0108  .0086      0 -.0018      0
O1   .4285 .4746 .7374      .0179  .0160  .0147  .0229  .0010  .0021  .0036
O2     .25 .2949   .75      .0219  .0121  .0181  .0354      0 -.0017      0
O3   .2803 .6148 .8839      .0228  .0259  .0266  .0159 -.0016  .0039 -.0106
O4   .5602 .3030 .6250      .0292  .0393  .0317  .0165 -.0107 -.0098 -.0035
O5   .5434 .3293 .8904      .0234  .0290  .0297  .0115  .0148  .0066 -.0039
O6   .7630 .5827 .9143      .0382  .0300  .0390  .0455  .0069 -.0090 -.0024
H1    .885  .555  .892        .09
H2    .768  .581  .013        .04
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