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American Mineralogist Crystal Structure Database

1 matching records for this search.

Rosslerite
Download hom/rosslerite.pdf 
Ferraris G, Franchini-Angela M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=29&spage=286 
Acta Crystallographica B29 (1973) 286-292
Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O
roesslerite
Note: B(1,3) of O2 was altered to reproduce axial lengths
Locality: synthetic
_database_code_amcsd 0009474
6.6918 25.744 11.538 90 95.15 90 C2/c
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mg1       0 .44902    .25      .00748 .00040 .00185  .00000  .00055  .00000
Mg2      .5 .22076    .25      .00765 .00033 .00308  .00000  .00029  .00000
As   .05256 .09415 .04532      .00602 .00037 .00157  .00013  .00032  .00005
O1    .2915  .0818  .0908      .00703 .00060 .00325  .00014  .00006  .00003
O2   -.0490  .1337  .1433      .00962 .00057 .00236  .00048  .00049 -.00033
O3   -.0842  .0383  .0451      .00827 .00044 .00371 -.00036  .00039 -.00011
O4    .0231  .1230 -.0839      .01198 .00061 .00187  .00024  .00055  .00027
Ow1   .0451  .4445  .4277      .00968 .00126 .00200 -.00061  .00026  .00001
Ow2   .2174  .3911  .2423      .00889 .00075 .00278  .00068  .00075  .00008
Ow3  -.2125  .5062  .2573      .01930 .00088 .00444  .00215  .00336  .00091
Ow4   .2102  .2206  .1755      .00962 .00063 .00685  .00011 -.00192  .00011
Ow5   .4141  .2759  .3666      .01395 .00067 .00658 -.00005  .00218 -.00092
Ow6   .4402  .1615  .3682      .00945 .00052 .00422 -.00014  .00068  .00035
Ow7   .0097  .3047  .3949      .01919 .00074 .00456 -.00029  .00071 -.00023
H1     .148   .452   .460  3.0
H2    -.047   .443   .479  3.3
H3     .290   .386   .294  2.6
H4     .291   .391   .190  2.0
H5    -.280   .519   .315  3.0
H6    -.230   .523   .208  4.0
H7     .136   .198   .165  5.0
H8     .140   .250   .150  2.3
H9     .276   .282   .371  4.4
H10    .475   .306   .387  3.7
H11    .532   .139   .367  2.0
H12    .332   .147   .365  2.7
H13    .015   .305   .466  4.0
H14   -.037   .332   .362  4.5
H15       0   .134    .25  6.0
H16       0      0      0  5.2


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	Total number of retrieved datasets: 1

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