American Mineralogist Crystal Structure Database

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Vergasovaite
Download hom/vergasovaite.pdf
Berlepsch P, Armbruster T, Brugger J, Bykova E Y, Kartashov P M
 
European Journal of Mineralogy 11 (1999) 101-110
The crystal structure of vergasovaite Cu3O[(Mo,S)O4SO4],
and its relation to synthetic Cu3O[MoO4]2
_database_code_amcsd 0006764
7.421 6.754 13.624 90 90 90 Pnma
atom      x      y      z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1       0      0    1/2      1.62  .0129  .0161  .0195 -.0006 -.0006 -.0013
Cu2   .8367   -1/4 .34104      2.27  .0320  .0219  .0142      0 -.0023      0
Cu3   .6731   -1/4 .55569      2.29  .0212  .0199  .0276      0  .0096      0
Mo1  .74740    1/4 .31217 .742 1.53  .0130  .0157  .0172      0 -.0005      0
S1   .74740    1/4 .31217 .258 1.53  .0130  .0157  .0172      0 -.0005      0
S2    .3355   -1/4  .3980      1.97  .0176  .0208  .0206      0  .0019      0
O1    .8920   -1/4  .4794      1.48   .016   .016   .013      0   .004      0
O2    .7738   -1/4  .2033       4.4   .075   .035   .023      0   .000      0
O3    .5336   -1/4  .4075       4.0   .019   .037   .063      0   .014      0
O4    .2625 -.0727  .4470      2.63   .021   .030   .028  -.004   .002   .001
O5    .8665  .0405  .3466      2.62   .028   .026   .025   .003  -.001  -.007
O6    .7031    1/4  .1915       3.7   .036   .027   .049      0  -.006      0
O7    .5456    1/4  .3738       3.4   .029   .038   .037      0   .014      0
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