Chalcocite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070730 Evans H T Zeitschrift fur Kristallographie 150 (1979) 299-320 The crystal structures of low chalocite and djurleite Locality: Bristol Connecticut, USA CELL PARAMETERS: 15.2280 11.8810 13.4840 90.000 116.282 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.86450 0.24960 0.29270 1.000 1.752 Cu 0.61710 0.07400 0.67650 1.000 1.906 Cu 0.61020 0.09160 0.16770 1.000 1.874 Cu 0.36280 0.24000 0.07310 1.000 1.643 Cu 0.12760 0.08490 0.94510 1.000 2.474 Cu 0.10650 0.07830 0.44290 1.000 1.855 Cu 0.93450 0.12330 0.99230 1.000 2.333 Cu 0.94140 0.14120 0.50990 1.000 2.151 Cu 0.76150 0.25040 0.41090 1.000 2.246 Cu 0.44290 0.14770 0.93480 1.000 2.069 Cu 0.42540 0.12290 0.43880 1.000 1.846 Cu 0.25780 0.23570 0.85070 1.000 2.191 Cu 0.82090 0.03580 0.68300 1.000 1.895 Cu 0.78300 0.06240 0.16710 1.000 2.611 Cu 0.02610 0.20450 0.77220 1.000 5.467 Cu 0.50260 0.07950 0.28340 1.000 2.052 Cu 0.30220 0.04340 0.62300 1.000 2.807 Cu 0.30500 0.04310 0.13390 1.000 1.931 Cu 0.52430 0.20820 0.75430 1.000 4.644 Cu 0.99920 0.08560 0.21660 1.000 2.532 Cu 0.62270 0.10320 0.95310 1.000 1.891 Cu 0.70370 0.19440 0.56590 1.000 2.314 Cu 0.20280 0.20690 0.13980 1.000 2.327 Cu 0.13080 0.09660 0.67910 1.000 2.213 S 0.95750 0.08290 0.84220 1.000 1.435 S 0.94130 0.07680 0.34620 1.000 1.112 S 0.79400 0.08240 0.50680 1.000 0.847 S 0.79170 0.08170 0.00600 1.000 1.237 S 0.44910 0.08830 0.61330 1.000 1.193 S 0.44440 0.07260 0.09570 1.000 1.224 S 0.29990 0.07810 0.78680 1.000 1.192 S 0.28430 0.08320 0.28690 1.000 0.972 S 0.69600 0.24810 0.72200 1.000 1.255 S 0.54790 0.22370 0.41670 1.000 1.012 S 0.19700 0.23840 0.47660 1.000 1.024 S 0.04830 0.23240 0.13320 1.000 1.233 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 10 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 15.72613714 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.44 1.18 8.4743 -1 1 1 10.44 2.11 8.4741 0 1 1 13.90 6.22 6.3690 -2 1 1 13.91 1.01 6.3687 1 1 1 14.91 1.10 5.9405 0 2 0 19.06 1.83 4.6571 -3 1 1 19.06 2.07 4.6569 2 1 1 20.97 3.13 4.2371 -2 2 2 20.97 2.86 4.2370 0 2 2 23.08 5.72 3.8530 -3 2 1 23.08 2.22 3.8529 2 2 1 23.31 2.90 3.8166 -3 1 3 23.31 1.41 3.8165 0 1 3 23.58 2.14 3.7723 -4 0 2 23.59 1.78 3.7721 2 0 2 23.84 15.91 3.7322 -3 2 2 23.84 17.10 3.7321 1 2 2 24.76 10.64 3.5954 -4 1 2 24.76 11.98 3.5953 2 1 2 25.06 2.31 3.5539 -2 2 3 26.11 1.58 3.4135 4 0 0 26.44 1.89 3.3710 -2 0 4 26.73 1.02 3.3351 -3 2 3 26.73 2.23 3.3350 0 2 3 26.76 3.51 3.3314 -4 1 3 26.76 3.61 3.3312 1 1 3 26.91 11.97 3.3128 -2 3 2 26.91 12.70 3.3127 0 3 2 27.18 2.46 3.2807 4 1 0 27.25 16.57 3.2728 -3 0 4 27.25 15.14 3.2727 -1 0 4 28.02 18.36 3.1845 -4 2 2 28.02 18.91 3.1844 2 2 2 28.15 5.66 3.1695 -4 2 1 28.16 2.84 3.1694 3 2 1 28.28 16.36 3.1553 -3 1 4 28.29 16.25 3.1552 -1 1 4 28.62 3.52 3.1192 -3 3 1 29.24 6.16 3.0541 -3 3 2 29.24 7.36 3.0540 1 3 2 30.20 8.51 2.9596 4 2 0 30.30 19.54 2.9501 -5 1 2 30.30 21.34 2.9499 3 1 2 30.49 3.08 2.9318 -2 2 4 30.52 5.71 2.9293 -4 1 4 30.52 6.68 2.9292 0 1 4 31.00 4.49 2.8845 -1 4 1 31.00 6.77 2.8845 0 4 1 31.14 1.52 2.8724 -5 1 1 31.20 3.14 2.8665 -3 2 4 31.20 2.99 2.8665 -1 2 4 31.28 2.66 2.8596 -5 1 3 31.68 4.00 2.8247 0 3 3 32.39 4.61 2.7638 -2 4 1 32.39 12.27 2.7638 1 4 1 32.79 12.02 2.7315 -4 3 2 32.79 11.20 2.7314 2 3 2 32.88 43.47 2.7236 2 4 0 33.26 1.77 2.6940 -4 2 4 33.26 1.32 2.6939 0 2 4 33.62 12.07 2.6659 -2 4 2 33.62 14.06 2.6658 0 4 2 33.83 5.15 2.6494 4 2 1 33.94 4.76 2.6412 -5 1 4 33.94 2.77 2.6410 1 1 4 34.25 16.76 2.6178 -3 1 5 34.36 5.13 2.6101 1 3 3 35.03 1.76 2.5618 -3 4 1 35.03 10.07 2.5618 2 4 1 35.47 13.87 2.5311 -6 0 2 35.47 12.48 2.5310 4 0 2 35.53 1.64 2.5266 -4 1 5 35.53 5.02 2.5265 -1 1 5 35.55 6.28 2.5254 -3 4 2 35.55 11.07 2.5253 1 4 2 36.29 23.72 2.4755 -6 1 2 36.29 21.17 2.4754 4 1 2 36.41 15.11 2.4679 -2 4 3 36.52 3.47 2.4604 -6 1 3 36.52 7.13 2.4602 3 1 3 36.75 1.56 2.4457 -2 2 5 37.43 37.84 2.4028 -4 3 4 37.43 34.71 2.4027 0 3 4 37.50 35.16 2.3986 -6 0 4 37.50 36.78 2.3985 2 0 4 37.61 3.24 2.3915 5 1 1 37.62 3.23 2.3910 -3 4 3 37.62 2.72 2.3910 0 4 3 37.95 2.13 2.3710 -5 3 1 37.95 1.45 2.3708 -1 2 5 37.97 1.94 2.3696 -5 1 5 38.07 3.27 2.3639 -5 3 3 38.28 2.00 2.3512 -6 1 4 38.28 1.05 2.3510 2 1 4 38.62 3.31 2.3316 -1 5 1 38.67 14.82 2.3285 -6 2 2 38.67 13.63 2.3285 4 2 2 38.68 17.67 2.3278 -4 4 1 39.77 1.63 2.2664 -2 5 1 39.77 1.61 2.2664 1 5 1 39.92 2.00 2.2582 5 2 1 40.24 15.83 2.2411 -1 5 2 40.25 5.62 2.2407 4 4 0 40.27 2.12 2.2396 0 2 5 40.34 1.35 2.2359 -5 3 4 40.48 1.86 2.2286 -2 4 4 40.56 1.01 2.2241 -6 2 4 40.69 2.50 2.2175 -4 0 6 40.69 2.33 2.2175 -2 0 6 40.80 4.30 2.2115 -2 5 2 40.80 4.87 2.2115 0 5 2 40.87 35.54 2.2082 -3 1 6 41.42 2.20 2.1799 -4 1 6 41.42 2.17 2.1798 -2 1 6 42.00 1.32 2.1510 -3 5 1 42.28 5.72 2.1376 4 1 3 42.58 1.25 2.1230 -6 3 3 42.61 2.27 2.1220 -7 0 4 42.62 1.05 2.1214 5 1 2 42.68 5.33 2.1186 -4 4 4 42.68 7.18 2.1185 0 4 4 43.15 6.36 2.0967 4 4 1 43.19 1.16 2.0945 -2 5 3 43.25 2.59 2.0917 -5 4 3 44.25 3.60 2.0469 0 5 3 44.71 4.50 2.0268 -7 2 2 44.71 4.50 2.0267 5 2 2 45.09 4.30 2.0106 -4 5 2 45.09 2.61 2.0105 2 5 2 45.13 4.75 2.0089 -5 2 6 45.13 6.24 2.0089 -1 2 6 45.31 3.17 2.0015 -5 4 4 45.31 5.32 2.0015 1 4 4 45.55 5.47 1.9913 -2 4 5 45.65 1.19 1.9874 -7 1 5 45.66 5.28 1.9867 -6 1 6 45.67 5.17 1.9866 0 1 6 45.82 38.31 1.9802 0 6 0 46.00 100.00 1.9731 6 3 0 46.31 1.65 1.9607 -4 5 3 46.34 6.78 1.9594 -7 2 1 46.47 1.75 1.9541 -1 6 1 46.57 2.80 1.9503 -4 4 5 46.57 19.55 1.9502 4 5 0 46.96 2.02 1.9349 -4 3 6 46.96 1.77 1.9348 -2 3 6 47.18 1.22 1.9265 -6 4 2 47.18 1.21 1.9264 4 4 2 47.36 3.92 1.9193 -6 4 3 47.47 3.68 1.9153 1 6 1 47.65 7.72 1.9083 -6 2 6 47.66 7.74 1.9082 0 2 6 47.74 1.87 1.9051 4 3 3 48.05 5.71 1.8937 -7 3 2 48.05 4.22 1.8936 5 3 2 48.25 2.86 1.8861 5 4 1 48.37 1.05 1.8818 -2 6 2 48.37 1.98 1.8818 0 6 2 48.44 42.62 1.8791 -5 3 6 48.44 45.19 1.8790 -1 3 6 48.50 16.59 1.8771 -7 0 6 48.50 17.29 1.8770 1 0 6 48.55 2.91 1.8752 0 4 5 48.59 6.01 1.8737 -8 0 2 48.59 4.58 1.8737 6 0 2 48.60 5.77 1.8734 -5 5 2 48.60 6.72 1.8734 3 5 2 48.94 1.80 1.8613 -2 1 7 49.17 1.38 1.8530 4 5 1 49.42 1.38 1.8441 -3 6 1 49.42 1.69 1.8441 2 6 1 49.88 1.14 1.8283 -4 2 7 50.35 1.21 1.8123 -8 2 3 50.47 3.97 1.8081 -2 6 3 50.47 1.09 1.8081 -1 6 3 50.53 2.60 1.8064 6 4 0 50.79 4.76 1.7977 -8 2 4 50.79 3.55 1.7976 4 2 4 50.84 4.96 1.7960 -6 3 6 50.84 2.96 1.7959 0 3 6 51.11 3.58 1.7870 -8 2 2 51.12 4.35 1.7869 6 2 2 51.13 2.47 1.7864 -5 5 4 51.13 4.24 1.7863 1 5 4 51.36 3.47 1.7791 -3 5 5 51.41 1.44 1.7774 -6 4 5 51.42 2.26 1.7772 0 6 3 52.15 1.07 1.7538 -7 4 3 52.15 3.00 1.7538 4 4 3 52.17 1.13 1.7533 -4 6 2 52.17 1.00 1.7533 2 6 2 52.29 1.93 1.7496 -1 5 5 52.69 1.07 1.7372 -6 2 7 52.75 1.31 1.7353 -8 0 6 52.75 1.25 1.7352 2 0 6 53.02 2.30 1.7271 3 5 3 53.04 1.85 1.7266 -7 4 4 53.04 1.63 1.7265 3 4 4 53.42 2.54 1.7153 -8 3 3 53.68 18.86 1.7074 -2 6 4 53.84 11.88 1.7029 -8 3 4 53.84 12.02 1.7028 4 3 4 54.11 1.94 1.6949 -5 5 5 54.13 2.03 1.6942 -3 6 4 54.13 1.62 1.6942 -1 6 4 54.35 3.76 1.6881 -6 5 4 54.35 4.80 1.6880 2 5 4 54.44 15.69 1.6855 -4 0 8 54.93 2.39 1.6715 -9 1 4 54.93 3.90 1.6715 5 1 4 54.96 2.63 1.6706 -9 1 3 55.07 1.02 1.6676 -6 4 6 55.07 1.29 1.6675 0 4 6 55.34 2.89 1.6601 -5 6 2 55.34 2.98 1.6601 3 6 2 55.54 1.83 1.6546 -9 0 2 55.54 3.54 1.6545 7 0 2 56.30 4.85 1.6341 -2 7 2 56.30 3.72 1.6341 0 7 2 56.68 1.36 1.6240 -9 2 4 56.68 1.85 1.6239 5 2 4 56.71 1.51 1.6231 6 2 3 56.77 1.23 1.6216 -6 5 5 57.52 1.15 1.6024 -8 4 3 58.30 1.25 1.5827 -7 5 4 58.30 1.03 1.5827 3 5 4 58.73 1.34 1.5721 -4 6 5 59.52 1.48 1.5531 -9 3 4 59.52 1.95 1.5530 5 3 4 59.74 1.28 1.5478 -4 7 2 59.74 1.61 1.5478 2 7 2 60.64 6.33 1.5270 -6 6 4 60.64 6.95 1.5270 2 6 4 60.83 1.35 1.5227 -10 0 4 60.84 1.43 1.5227 6 0 4 61.38 1.11 1.5104 -10 1 4 61.42 1.11 1.5096 -9 1 7 62.66 1.28 1.4826 -5 7 2 63.20 1.90 1.4713 -8 5 2 63.20 1.43 1.4713 6 5 2 63.32 1.07 1.4687 8 1 2 64.62 1.65 1.4422 -2 8 2 64.62 1.67 1.4422 0 8 2 65.02 1.13 1.4343 -9 0 8 65.03 1.24 1.4343 1 0 8 65.82 1.12 1.4189 -10 1 1 66.40 1.63 1.4080 -9 4 6 66.40 1.73 1.4079 3 4 6 67.08 2.67 1.3954 -7 4 8 67.08 2.26 1.3953 -1 4 8 67.14 1.64 1.3943 -9 2 8 67.14 1.32 1.3942 1 2 8 67.62 1.10 1.3855 -6 7 4 69.11 1.92 1.3592 -11 0 6 69.11 2.01 1.3592 5 0 6 69.39 3.19 1.3544 -3 7 6 69.73 1.53 1.3486 -9 3 8 69.73 2.18 1.3485 1 3 8 69.78 1.76 1.3478 -4 7 6 69.78 1.22 1.3478 -2 7 6 69.80 1.10 1.3474 7 2 4 69.93 1.18 1.3453 -10 4 5 70.81 1.97 1.3307 10 2 0 71.17 1.05 1.3247 -10 4 2 71.72 1.20 1.3160 -1 5 8 72.35 1.18 1.3060 7 3 4 73.00 3.83 1.2961 2 9 0 73.21 2.58 1.2928 8 6 0 73.34 2.93 1.2908 10 3 0 73.71 1.15 1.2853 -8 1 10 73.71 1.14 1.2852 -2 1 10 73.83 6.52 1.2835 -4 6 8 73.96 5.92 1.2816 -10 3 8 73.96 1.09 1.2815 2 5 7 73.96 7.29 1.2815 2 3 8 74.56 1.63 1.2728 -3 9 2 74.56 1.49 1.2728 1 9 2 74.77 1.85 1.2697 -9 6 2 74.77 2.74 1.2697 7 6 2 74.88 2.19 1.2681 -11 1 8 74.89 2.02 1.2680 3 1 8 75.71 1.09 1.2563 -10 5 2 78.15 2.11 1.2231 -7 8 2 78.15 1.33 1.2231 5 8 2 78.45 2.12 1.2191 -5 8 6 78.45 1.79 1.2191 -1 8 6 81.60 2.31 1.1798 -11 5 6 81.60 3.11 1.1798 5 5 6 82.20 1.73 1.1727 -5 5 10 82.71 1.44 1.1668 -8 8 4 82.71 1.37 1.1668 4 8 4 85.30 1.56 1.1378 12 0 0 85.73 1.30 1.1332 -4 10 2 85.79 2.07 1.1326 12 1 0 86.43 1.37 1.1258 5 9 2 88.55 1.11 1.1043 2 9 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.