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Mercallite |
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Cotton F A, Frenz B A, Hunter D L |
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Acta Crystallographica B31 (1975) 302-304 |
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The structure of potassium hydrogensulfate |
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Locality: synthetic |
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Note: y(O23), z(H1), x(H2) corrected |
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_database_code_amcsd 0009528 |
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8.412 9.800 18.9570 90 90 90 Pbca |
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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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K1 .3824 .1806 .12496 .0060 .0064 .00130 -.0003 .00001 .00020 |
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K2 -.1227 .3197 .11841 .0059 .0053 .00121 -.0001 .00000 -.00009 |
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S1 .2543 .4227 .00266 .0034 .0043 .00110 -.0003 .00000 -.00006 |
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S2 -.0192 .0167 .20600 .0037 .0056 .00109 .0004 -.00012 .00006 |
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O11 .2901 .5793 .0016 .0041 .0045 .0019 -.0001 -.0003 .0001 |
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O12 .4079 .3521 .0032 .0042 .0044 .0019 .0009 .00004 .0002 |
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O13 .1669 .3967 -.0613 .0083 .0069 .0016 -.0003 -.0014 -.0007 |
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O14 .1657 .3987 .0665 .0077 .0075 .0018 -.0003 .0017 .0001 |
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O21 .0607 -.0012 .2741 .0070 .0105 .0015 -.0012 -.0009 .0016 |
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O22 -.1625 .1128 .2223 .0047 .0060 .0019 .0002 .0005 -.0002 |
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O23 -.0812 -.1080 .1784 .0079 .0071 .0031 .0003 -.0007 -.0016 |
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O24 .0767 .0946 .1579 .0060 .0109 .0015 -.0005 .0007 .0010 |
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H1 .373 .601 .004 1.6 |
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H2 .272 .065 .272 4.0 |
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