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Harkerite |
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Giuseppetti G, Mazzi F, Tadini C |
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American Mineralogist 62 (1977) 263-272 |
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The crystal structure of harkerite |
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_database_code_amcsd 0000564 |
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18.131 18.131 18.131 33.46 33.46 33.46 R-3m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 .5 0 0 .0018 .0025 .0025 -.0006 -.0006 -.0019 |
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Mg2 0 .5 .5 .0017 .0022 .0022 -.0009 -.0009 -.0010 |
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Mg3 .2486 .2486 .2486 .0023 .0023 .0023 -.0012 -.0012 -.0012 |
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Ca1 .1936 .1936 .6723 .0028 .0028 .0047 -.0010 -.0018 -.0018 |
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Ca2 .3168 .3168 -.1982 .0044 .0044 .0076 -.0017 -.0028 -.0028 |
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Ca3 .5592 .5592 .0725 .0055 .0055 .0075 -.0016 -.0034 -.0034 |
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Ca4 -.0659 -.0659 .4498 .0032 .0032 .0061 -.0013 -.0023 -.0023 |
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B1 .3176 .3176 -.0323 .0021 .0021 .0036 -.0008 -.0014 -.0014 |
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B2 .3548 .3548 .3548 .0028 .0028 .0028 -.0013 -.0013 -.0013 |
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Si1 .1361 .1361 .6039 .0046 .0046 .0054 -.0014 -.0026 -.0026 |
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Si2 .1293 .1293 .1293 .0041 .0041 .0041 -.0018 -.0018 -.0018 |
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C1 .2748 .2748 -.2917 .0057 .0057 .0070 -.0002 -.0041 -.0041 |
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C2 0 0 0 .0071 .0071 .0071 -.0030 -.0030 -.0030 |
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C3 .4895 .4895 .4895 .5 .0029 .0029 .0029 -.0012 -.0012 -.0012 |
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Al .0639 .0639 .0639 .0043 .0043 .0043 -.0020 -.0020 -.0020 |
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O1 .0768 .5679 -.2099 .0108 .0076 .0033 -.0064 -.0023 -.0015 |
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O2 .4107 -.0436 .7077 .0074 .0062 .0042 -.0028 -.0033 -.0020 |
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O3 .3181 .3180 .0394 .0059 .0059 .0049 -.0018 -.0029 -.0029 |
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O4 .1694 .1694 .4653 .0091 .0091 .0035 -.0066 -.0020 -.0020 |
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O5 .4300 .4300 .2054 .0059 .0059 .0046 -.0022 -.0027 -.0027 |
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O6 .0575 .0575 .3024 .0120 .0120 .0032 -.0101 -.0015 -.0015 |
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OH .4543 .4543 .4543 .5 .0135 .0135 .0135 -.0063 -.0063 -.0063 |
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Cl .4543 .4543 .4543 .5 .0135 .0135 .0135 -.0063 -.0063 -.0063 |
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O7 -.0390 -.0390 .2383 .0126 .0126 .0078 -.0105 -.0020 -.0020 |
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O8 .0975 .0975 .0975 .0155 .0155 .0155 -.0076 -.0076 -.0076 |
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O9 .1708 .3776 -.2558 .0097 .0113 .0141 -.0043 -.0002 -.0102 |
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O10 .2779 .2779 -.3660 .0224 .0224 .0109 -.0159 -.0058 -.0058 |
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O11 -.1208 .1208 0 .5 .0106 .0106 .0131 .0062 -.0092 -.0092 |
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O12 .5606 .5606 .3462 .5 .0066 .0066 .0044 -.0045 -.0013 -.0013 |
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