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Welshite |
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Grew E S, Barbier J, Britten J, Halenius U, Shearer C K |
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American Mineralogist 92 (2007) 80-90 |
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The crystal chemistry of welshite, a non-centrosymmetric (P1) aenigmatite- |
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sapphirine-surinamite group mineral |
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_database_code_amcsd 0004268 |
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10.394 10.777 8.896 105.953 96.294 124.948 P1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaM8A -.18235 -.60723 -.40103 .01295 .0116 .0153 .0133 .0092 .0029 .0061 |
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MgM7A -.9834 -.7343 -.2664 .0090 .0097 .0094 .0079 .0058 .0043 .0037 |
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SbM7 .00111 .73408 .26722 .00660 .00631 .00714 .00669 .00446 .00241 .00267 |
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MgM1 .00014 .00010 .50002 .87 .0077 .0083 .0082 .0058 .0054 .0014 .0017 |
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MnM1 .00014 .00010 .50002 .13 .0077 .0083 .0082 .0058 .0054 .0014 .0017 |
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MgM2 .01798 .50023 .99824 .92 .0073 .0077 .0054 .0059 .0038 .0016 .0006 |
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MnM2 .01798 .50023 .99824 .08 .0073 .0077 .0054 .0059 .0038 .0016 .0006 |
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MgM3 .3239 .8482 .1761 .95 .0078 .0074 .0085 .0080 .0047 .0034 .0048 |
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MnM3 .3239 .8482 .1761 .05 .0078 .0074 .0085 .0080 .0047 .0034 .0048 |
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MgM4 .7795 .8236 .1511 .94 .0082 .0095 .0091 .0083 .0065 .0037 .0047 |
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MnM4 .7795 .8236 .1511 .06 .0082 .0095 .0091 .0083 .0065 .0037 .0047 |
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MgM5 .10217 .93896 .0591 .66 .0080 .0068 .0089 .0103 .0048 .0037 .0064 |
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MnM5 .10217 .93896 .0591 .34 .0080 .0068 .0089 .0103 .0048 .0037 .0064 |
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MgM6 .60094 .93429 .06176 .64 .0085 .0076 .0112 .0097 .0064 .0041 .0067 |
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MnM6 .60094 .93429 .06176 .36 .0085 .0076 .0112 .0097 .0064 .0041 .0067 |
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CaM8 .21764 .61485 .39909 .89 .01173 .0128 .0112 .0114 .0081 .0019 .0046 |
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MnM8 .21764 .61485 .39909 .11 .01173 .0128 .0112 .0114 .0081 .0019 .0046 |
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CaM9 .65965 .60580 .38813 .97 .01094 .0090 .0106 .0099 .0043 .0039 .0044 |
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MnM9 .65965 .60580 .38813 .03 .01094 .0090 .0106 .0099 .0043 .0039 .0044 |
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SbM3A -.30241 -.85907 -.16766 .00697 .00568 .00645 .00894 .00378 .00267 .00341 |
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SbM4A -.77663 -.83350 -.14338 .00631 .00595 .00769 .00564 .00450 .00204 .00265 |
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MgM5A -.0876 -.9431 -.0495 .91 .0073 .0051 .0077 .0076 .0040 .0012 .0021 |
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MnM5A -.0876 -.9431 -.0495 .09 .0073 .0051 .0077 .0076 .0040 .0012 .0021 |
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MgM6A -.5963 -.9576 -.0515 .98 .0078 .0078 .0087 .0088 .0062 .0034 .0033 |
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MnM6A -.5963 -.9576 -.0515 .02 .0078 .0078 .0087 .0088 .0062 .0034 .0033 |
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CaM9A -.65242 -.59444 -.39025 .92 .01082 .0095 .0096 .0125 .0053 .0045 .0050 |
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MnM9A -.65242 -.59444 -.39025 .08 .01082 .0095 .0096 .0125 .0053 .0045 .0050 |
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SiT1 .48339 .23642 .33405 .0069 .0064 .0062 .0057 .0035 .0002 .0015 |
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BeT4 .2828 .3376 .2293 .0096 .010 .014 .009 .008 .006 .007 |
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AlT6A -.35486 -.56862 -.05331 .56 .00665 .0056 .0061 .0066 .0035 .0013 .0015 |
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FeT6A -.35486 -.56862 -.05331 .44 .00665 .0056 .0061 .0066 .0035 .0013 .0015 |
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SiT2 .99016 .23313 .34155 .99 .0069 .0068 .0067 .0060 .0040 .0015 .0020 |
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AsT2 .99016 .23313 .34155 .01 .0069 .0068 .0067 .0060 .0040 .0015 .0020 |
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BeT3 .7950 .3404 .2365 .52 .0069 .0059 .0090 .0049 .0043 .0020 .0026 |
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AlT3 .7950 .3404 .2365 .48 .0069 .0059 .0090 .0049 .0043 .0020 .0026 |
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FeT5 .36557 .05528 .56726 .52 .00721 .0075 .0074 .0059 .0048 .0011 .0020 |
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AlT5 .36557 .05528 .56726 .48 .00721 .0075 .0074 .0059 .0048 .0011 .0020 |
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SiT6 .37304 .55842 .06359 .87 .0071 .0058 .0068 .0076 .0039 .0018 .0020 |
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AsT6 .37304 .55842 .06359 .13 .0071 .0058 .0068 .0076 .0039 .0018 .0020 |
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BeT1A -.4676 -.2339 -.3343 .0094 .009 .007 .008 .005 .000 -.001 |
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BeT2A -.9712 -.2348 -.3445 .81 .0081 .0090 .0077 .0082 .0056 .0022 .0035 |
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AlT2A -.9712 -.2348 -.3445 .19 .0081 .0090 .0077 .0082 .0056 .0022 .0035 |
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SiT3A -.77682 -.34095 -.23952 .97 .0065 .0054 .0059 .0062 .0027 .0020 .0022 |
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AsT3A -.77682 -.34095 -.23952 .03 .0065 .0054 .0059 .0062 .0027 .0020 .0022 |
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SiT4A -.26661 -.33449 -.23107 .0066 .0063 .0066 .0052 .0039 .0008 .0013 |
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SiT5A -.35996 -.06611 -.55804 .90 .0065 .0062 .0067 .0051 .0037 .0019 .0015 |
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AsT5A -.35996 -.06611 -.55804 .10 .0065 .0062 .0067 .0051 .0037 .0019 .0015 |
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O1 .3618 .0612 .1699 .0091 .011 .008 .0057 .0054 .0016 .0013 |
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O2 .8612 .0605 .1731 .0095 .0110 .0065 .010 .0055 .0026 .0030 |
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O3 .4636 .0339 .7300 .0102 .0066 .015 .0083 .0070 .0022 .0044 |
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O4 .0301 .9339 .2757 .0101 .0089 .0096 .0119 .0061 .0017 .0047 |
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O5 .2407 .8526 .3857 .0113 .0078 .014 .013 .0068 .0024 .0087 |
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O6 .2580 .1417 .6367 .0100 .0082 .0109 .0082 .0045 .0034 .0041 |
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O7 .5172 .2062 .4980 .0097 .0092 .0106 .0083 .0056 .0020 .0048 |
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O8 .0439 .2141 .5085 .0081 .0111 .0097 .0058 .0079 .0026 .0030 |
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O9 .9049 .3221 .3745 .0116 .0128 .0153 .0114 .0104 .0050 .0070 |
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O10 .4069 .3331 .3630 .0092 .0079 .0091 .0097 .0048 .0027 .0043 |
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O11 .6581 .1668 .0517 .0086 .0093 .0096 .0076 .0064 .0026 .0032 |
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O12 .1638 .1696 .0586 .0087 .011 .0067 .007 .0054 .0035 .0013 |
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O13 .5365 .7056 .0402 .0103 .0063 .013 .0110 .0050 .0040 .0061 |
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O14 .0667 .7249 .0682 .0093 .0090 .0111 .0075 .0064 .0024 .0034 |
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O15 .2569 .6081 .1191 .0091 .0067 .0081 .0114 .0047 .0024 .0028 |
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O16 .2671 .3859 .8788 .0073 .0119 .0061 .0069 .0069 .0043 .0028 |
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O17 .4164 .5003 .1979 .0101 .0068 .0070 .0134 .0021 .0033 .0057 |
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O18 .9533 .5177 .2203 .0101 .013 .010 .0097 .0076 .0053 .0041 |
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O19 .1691 .3623 .3216 .0089 .0088 .0083 .0080 .0051 .0039 .0014 |
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O20 .6726 .3664 .3304 .0102 .0063 .0084 .0115 .0030 .0029 .0030 |
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O1A -.3417 -.0605 -.1673 .0076 .012 .0056 .0062 .0068 .0026 .0011 |
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O2A -.8352 -.0506 -.1703 .0075 .0093 .0074 .0045 .0061 -.0014 .0002 |
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O3A -.4387 -.0444 -.7067 .0098 .0084 .0083 .0088 .0038 .0011 .0030 |
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O4A -.0053 -.9366 -.2632 .0069 .0060 .0063 .0054 .0035 .0010 .0002 |
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O5A -.2484 -.8808 -.3866 .0076 .0060 .0061 .0045 .0012 .0022 .0006 |
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O6A -.2471 -.1215 -.6078 .0098 .0098 .0113 .0082 .0071 .0023 .0029 |
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O7A -.4966 -.2005 -.4982 .0096 .0113 .0092 .0074 .0057 .0031 .0043 |
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O8A -.0347 -.2186 -.5181 .0079 .0086 .0107 .0097 .0065 .0068 .0082 |
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O9A -.8815 -.3205 -.3687 .0089 .0119 .0101 .0085 .0091 .0026 .0034 |
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O10A -.3884 -.3307 -.3585 .0089 .0105 .0093 .0069 .0069 .0009 .0024 |
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O11A -.6539 -.1761 -.0614 .0080 .0053 .0080 .0061 .0027 .0016 .0010 |
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O12A -.1480 -.1676 -.0594 .0084 .0088 .0086 .0051 .0053 .0014 .0007 |
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O13A -.5462 -.7333 -.0370 .0101 .010 .009 .011 .0056 .0037 .0052 |
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O14A -.0660 -.7377 -.0643 .0085 .0074 .0088 .0093 .0052 .0025 .0036 |
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O15A -.2401 -.6382 -.1385 .0100 .0092 .0066 .012 .0036 .0043 .0039 |
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O16A -.2402 -.3891 -.8514 .0092 .0060 .011 .0087 .0058 -.0002 .0021 |
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O17A -.3965 -.4984 -.1994 .0102 .0096 .0105 .0084 .0051 .0036 .0041 |
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O18A -.9233 -.5077 -.2175 .0077 .0068 .0075 .0070 .0031 .0033 .0039 |
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O19A -.1537 -.3627 -.3220 .0110 .0082 .0099 .0138 .0057 .0039 .0036 |
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O20A -.6617 -.3690 -.3310 .0075 .0082 .0055 .0075 .0039 .0033 .0018 |
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Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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