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
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