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Roeblingite |
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Moore P B, Shen J |
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American Mineralogist 69 (1984) 1173-1179 |
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Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and |
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comments on the lone pair effect |
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13.208 8.287 13.089 90 106.65 90 C2/m |
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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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Pb .1010 0 .1450 0.0134 0.0115 0.0145 0 0.0030 0 |
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Mn 0 .5 .5 0.010 0.010 0.016 0 0.003 0 |
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Ca1 .0549 .5 .2371 0.012 0.011 0.015 0 0.004 0 |
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Ca2 .3042 .2306 .3307 0.009 0.009 0.015 0.002 0.000 0.002 |
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Si1 .2632 .5 .4846 0.008 0.007 0.013 0 0.003 0 |
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Si2 .0612 .1732 .3690 0.008 0.005 0.015 0.002 0.004 0.001 |
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S .2626 .5 .1123 0.015 0.011 0.014 0 0.007 0 |
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O1 .2217 .5 .3592 0.009 0.018 0.014 0 0.005 0 |
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O2 .3224 0 .4472 0.006 0.029 0.022 0 0.012 0 |
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O3 .1552 .1580 .4802 0.012 0.005 0.017 -.004 0.003 0.010 |
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O4 .1173 .1938 .2742 0.014 0.017 0.013 -.003 0.008 -.007 |
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O5 .4870 .1768 .3708 0.012 0.003 0.023 -.004 0.003 -.004 |
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O6 -.0011 0 .3571 0.010 0.002 0.013 0 0.011 0 |
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O7 .2851 .5 .0088 0.029 0.025 0.020 0 0.015 0 |
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O8 .1475 .5 .1018 0.022 0.038 0.026 0 0.005 0 |
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O9 .3101 .3581 .1728 0.034 0.016 0.025 0.010 0.017 0.008 |
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Wat1 .2754 0 .2143 0.009 0.017 0.006 0 0.004 0 |
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Wat2 .4460 .1742 .0967 0.019 0.026 0.030 0.002 0.001 -.002 |
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