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