Chalcoalumite Hawthorne F C, Cooper M A Mineralogical Magazine 77 (2013) 2901-2912 The crystal structure of chalcoalumite: mechanisms of Jahn-Teller-driven distortion in [6]Cu2+-containing oxysalts Locality: Bisbee, Arizona, USA _database_code_amcsd 0019969 10.228 8.929 17.098 90 95.800 90 P2_1/n atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Cu .74871 .50020 .49406 .01027 .00500 .00812 .01797 -.00049 .00255 -.00068 Al1 .00286 .32667 .50357 .00993 .0055 .0093 .0151 -.00034 .00200 -.00019 Al2 .49758 .67520 .50148 .01061 .0057 .0091 .0173 .00002 .00222 .00035 Al3 .25324 .16052 .49944 .01033 .0069 .0078 .0165 -.00023 .00250 -.00001 Al4 .24511 -.15945 .49702 .01109 .0072 .0079 .0187 -.00053 .00353 -.00041 S .48868 .10515 .74290 .01769 .01837 .0210 .01360 -.00112 .00114 .00011 O1 .58554 .50007 .55216 .0116 .0089 .0102 .0154 -.0005 -.0000 .0002 O2 .91756 .49687 .44494 .0102 .0081 .0104 .0121 -.0006 .0008 -.0005 O3 .65339 .32353 .44067 .0129 .0099 .0131 .0163 .0012 .0044 .0020 O4 .85631 .31444 .56145 .0136 .0106 .0135 .0177 -.0045 .0063 -.0043 O5 .11276 .19553 .56067 .0127 .0095 .0128 .0164 .0017 .0042 .0042 O6 .18188 .00447 .43737 .0136 .0107 .0099 .0195 -.0006 -.0028 -.0005 O7 .64111 .68906 .44022 .0115 .0089 .0112 .0148 -.0025 .0032 -.0019 O8 .84633 .67318 .55416 .0116 .0086 .0129 .0139 .0015 .0032 .0020 O9 -.10271 .19348 .44411 .0127 .0091 .0121 .0176 -.0021 .0043 -.0043 O10 .60574 .80479 .56145 .0131 .0094 .0125 .0181 -.0018 .0045 -.0046 O11 .38867 -.19697 .44224 .0132 .0084 .0127 .0193 .0023 .0049 .0045 O12 .31366 -.00303 .55849 .0135 .0102 .0094 .0202 -.0002 -.0030 .0004 O13 .52462 .02155 .67381 .0229 .0269 .0240 .0184 .0016 .0054 -.0015 O14 .91716 .49570 .29136 .0347 .0456 .0411 .0189 .0175 .0099 .0003 O15 .60893 .16165 .78789 .0315 .0262 .0413 .0253 -.0078 -.0066 -.0018 O16 .40475 .23331 .71722 .0309 .0319 .0322 .0280 .0124 .0004 -.0015 O17 -.15408 -.22030 .21994 .0313 .0278 .0317 .0353 .0021 .0077 .0020 Wat18 .7238 .4046 .6941 .697 .0473 .053 .058 .0321 -.0225 .0092 -.0071 Wat18A .8427 .2656 .7217 .350 .069 .071 .090 .044 -.033 .003 -.003 Wat18B .6612 .506 .7044 .436 .126 .073 .27 .036 -.065 .014 -.015 O19 -.0313 .01001 .31308 .0344 .0444 .0315 .0262 -.0024 -.0013 .0020 H1 -.2444 -.221 .234 .101 H2 -.124 -.3226 .232 .093 H5 -.046 .0993 .2800 .045 H6 -.063 -.075 .2805 .079 H7 .611 .495 .6089 .045 H8 .913 .491 .38751 .029 H9 .652 .313 .3836 .033 H10 .855 .320 .619 .044 H11 .097 .121 .6007 .063 H12 .122 .010 .3890 .045 H13 .624 .702 .3832 .026 H14 .862 .668 .61160 .032 H15 -.085 .128 .4003 .056 H16 .590 .869 .6060 .051 H17 .406 -.135 .3972 .056 H18 .382 -.005 .6029 .059