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Ca(H2O)3(C2O4) |
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Deganello S, Kampf A R, Moore P B |
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American Mineralogist 66 (1981) 859-865 |
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The crystal structure of calcium oxalate trihydrate Ca(H2O)3(C2O4) |
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_database_code_amcsd 0000844 |
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7.145 8.600 6.099 112.30 108.87 89.92 P-1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .2810 .3079 .2161 .0110 .0058 .0127 .0002 .0050 .0026 |
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C1 -.4015 .0501 .1082 .0124 .0100 .0297 -.0011 .0064 .0025 |
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C2 .4285 .4439 -.1331 .0105 .0082 .0184 -.0008 .0037 .0038 |
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O1 -.4113 .1936 .2612 .0138 .0086 .0334 .0001 .0049 -.0044 |
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O2 .2479 .0225 -.1109 .0119 .0106 .0342 .0010 .0060 -.0010 |
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O3 .2846 .3558 -.1421 .0205 .0198 .0202 -.0109 .0038 .0061 |
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O4 .4643 .4484 -.3198 .0153 .0101 .0157 -.0026 .0058 .0042 |
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Wat1 .1370 .1275 .3608 .0141 .0138 .0187 -.0046 .0008 .0047 |
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Wat2 .1240 -.4439 .3688 .0120 .0116 .0362 .0012 -.0008 -.0014 |
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Wat3 .0815 -.2452 .0550 .0206 .0129 .0385 .0004 .0022 .0091 |
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H1 .014 .434 .646 |
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H2 .803 .345 .487 |
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H3 .865 .326 .853 |
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H4 .989 .101 .313 |
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H5 .211 .165 .540 |
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H6 .823 .136 .808 |
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