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Chalcoalumite |
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Hawthorne F C, Cooper M A |
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Mineralogical Magazine 77 (2013) 2901-2912 |
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The crystal structure of chalcoalumite: mechanisms of Jahn-Teller-driven |
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distortion in [6]Cu2+-containing oxysalts |
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Locality: Bisbee, Arizona, USA |
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_database_code_amcsd 0019969 |
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10.228 8.929 17.098 90 95.800 90 P2_1/n |
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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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Cu .74871 .50020 .49406 .01027 .00500 .00812 .01797 -.00049 .00255 -.00068 |
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Al1 .00286 .32667 .50357 .00993 .0055 .0093 .0151 -.00034 .00200 -.00019 |
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Al2 .49758 .67520 .50148 .01061 .0057 .0091 .0173 .00002 .00222 .00035 |
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Al3 .25324 .16052 .49944 .01033 .0069 .0078 .0165 -.00023 .00250 -.00001 |
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Al4 .24511 -.15945 .49702 .01109 .0072 .0079 .0187 -.00053 .00353 -.00041 |
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S .48868 .10515 .74290 .01769 .01837 .0210 .01360 -.00112 .00114 .00011 |
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O1 .58554 .50007 .55216 .0116 .0089 .0102 .0154 -.0005 -.0000 .0002 |
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O2 .91756 .49687 .44494 .0102 .0081 .0104 .0121 -.0006 .0008 -.0005 |
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O3 .65339 .32353 .44067 .0129 .0099 .0131 .0163 .0012 .0044 .0020 |
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O4 .85631 .31444 .56145 .0136 .0106 .0135 .0177 -.0045 .0063 -.0043 |
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O5 .11276 .19553 .56067 .0127 .0095 .0128 .0164 .0017 .0042 .0042 |
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O6 .18188 .00447 .43737 .0136 .0107 .0099 .0195 -.0006 -.0028 -.0005 |
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O7 .64111 .68906 .44022 .0115 .0089 .0112 .0148 -.0025 .0032 -.0019 |
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O8 .84633 .67318 .55416 .0116 .0086 .0129 .0139 .0015 .0032 .0020 |
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O9 -.10271 .19348 .44411 .0127 .0091 .0121 .0176 -.0021 .0043 -.0043 |
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O10 .60574 .80479 .56145 .0131 .0094 .0125 .0181 -.0018 .0045 -.0046 |
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O11 .38867 -.19697 .44224 .0132 .0084 .0127 .0193 .0023 .0049 .0045 |
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O12 .31366 -.00303 .55849 .0135 .0102 .0094 .0202 -.0002 -.0030 .0004 |
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O13 .52462 .02155 .67381 .0229 .0269 .0240 .0184 .0016 .0054 -.0015 |
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O14 .91716 .49570 .29136 .0347 .0456 .0411 .0189 .0175 .0099 .0003 |
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O15 .60893 .16165 .78789 .0315 .0262 .0413 .0253 -.0078 -.0066 -.0018 |
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O16 .40475 .23331 .71722 .0309 .0319 .0322 .0280 .0124 .0004 -.0015 |
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O17 -.15408 -.22030 .21994 .0313 .0278 .0317 .0353 .0021 .0077 .0020 |
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Wat18 .7238 .4046 .6941 .697 .0473 .053 .058 .0321 -.0225 .0092 -.0071 |
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Wat18A .8427 .2656 .7217 .350 .069 .071 .090 .044 -.033 .003 -.003 |
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Wat18B .6612 .506 .7044 .436 .126 .073 .27 .036 -.065 .014 -.015 |
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O19 -.0313 .01001 .31308 .0344 .0444 .0315 .0262 -.0024 -.0013 .0020 |
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H1 -.2444 -.221 .234 .101 |
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H2 -.124 -.3226 .232 .093 |
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H5 -.046 .0993 .2800 .045 |
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H6 -.063 -.075 .2805 .079 |
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H7 .611 .495 .6089 .045 |
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H8 .913 .491 .38751 .029 |
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H9 .652 .313 .3836 .033 |
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H10 .855 .320 .619 .044 |
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H11 .097 .121 .6007 .063 |
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H12 .122 .010 .3890 .045 |
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H13 .624 .702 .3832 .026 |
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H14 .862 .668 .61160 .032 |
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H15 -.085 .128 .4003 .056 |
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H16 .590 .869 .6060 .051 |
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H17 .406 -.135 .3972 .056 |
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H18 .382 -.005 .6029 .059 |
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