Chalcocite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120090 Evans H T Zeitschrift fur Kristallographie 150 (1979) 299-320 The crystal structures of low chalocite and djurleite Locality: Bristol Connecticut, USA _database_code_amcsd 0010817 CELL PARAMETERS: 15.2700 11.9010 13.5310 90.000 116.370 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.86450 0.24960 0.29270 1.000 1.753 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 2.476 Cu 0.10650 0.07830 0.44290 1.000 1.856 Cu 0.93450 0.12330 0.99230 1.000 2.333 Cu 0.94140 0.14120 0.50990 1.000 2.152 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 1.847 Cu 0.25780 0.23570 0.85070 1.000 2.191 Cu 0.82090 0.03580 0.68300 1.000 1.896 Cu 0.78300 0.06240 0.16710 1.000 2.611 Cu 0.02610 0.20450 0.77220 1.000 5.464 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 4.648 Cu 0.99920 0.08560 0.21660 1.000 2.532 Cu 0.62270 0.10320 0.95310 1.000 1.892 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 2.215 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 1.191 S 0.28430 0.08320 0.28690 1.000 0.972 S 0.69600 0.24810 0.72200 1.000 1.256 S 0.54790 0.22370 0.41670 1.000 1.013 S 0.19700 0.23840 0.47660 1.000 1.024 S 0.04830 0.23240 0.13320 1.000 1.234 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: 15.61520290 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.41 1.18 8.4968 -1 1 1 10.42 2.11 8.4927 0 1 1 13.87 6.21 6.3857 -2 1 1 13.88 1.00 6.3805 1 1 1 14.89 1.10 5.9505 0 2 0 19.01 1.83 4.6686 -3 1 1 19.02 2.06 4.6652 2 1 1 20.91 3.13 4.2484 -2 2 2 20.92 2.85 4.2463 0 2 2 23.03 5.71 3.8615 -3 2 1 23.04 2.21 3.8596 2 2 1 23.23 2.91 3.8298 -3 1 3 23.25 1.41 3.8264 0 1 3 23.51 2.14 3.7837 -4 0 2 23.54 1.78 3.7793 2 0 2 23.78 15.91 3.7422 -3 2 2 23.79 17.07 3.7394 1 2 2 24.69 10.64 3.6058 -4 1 2 24.72 11.96 3.6021 2 1 2 24.98 2.31 3.5643 -2 2 3 26.05 1.58 3.4203 4 0 0 26.35 1.90 3.3827 -2 0 4 26.65 1.02 3.3453 -3 2 3 26.67 2.22 3.3430 0 2 3 26.67 3.52 3.3425 -4 1 3 26.70 3.61 3.3387 1 1 3 26.85 11.96 3.3203 -2 3 2 26.86 12.68 3.3193 0 3 2 27.13 2.45 3.2872 4 1 0 27.15 16.62 3.2848 -3 0 4 27.16 15.17 3.2829 -1 0 4 27.94 18.37 3.1929 -4 2 2 27.97 18.88 3.1903 2 2 2 28.09 5.65 3.1765 -4 2 1 28.10 2.83 3.1750 3 2 1 28.18 16.41 3.1664 -3 1 4 28.20 16.28 3.1647 -1 1 4 28.56 3.51 3.1255 -3 3 1 29.17 6.17 3.0613 -3 3 2 29.19 7.35 3.0597 1 3 2 30.14 8.50 2.9653 4 2 0 30.21 19.56 2.9581 -5 1 2 30.24 21.30 2.9553 3 1 2 30.40 3.09 2.9408 -2 2 4 30.41 5.73 2.9397 -4 1 4 30.44 6.69 2.9370 0 1 4 30.95 4.48 2.8897 -1 4 1 30.95 6.76 2.8895 0 4 1 31.06 1.52 2.8789 -5 1 1 31.10 3.15 2.8757 -3 2 4 31.11 2.99 2.8745 -1 2 4 31.18 2.67 2.8686 -5 1 3 31.61 4.00 2.8309 0 3 3 32.33 4.60 2.7689 -2 4 1 32.34 12.24 2.7685 1 4 1 32.71 12.02 2.7380 -4 3 2 32.73 11.18 2.7363 2 3 2 32.83 43.38 2.7284 2 4 0 33.15 1.78 2.7027 -4 2 4 33.17 1.33 2.7006 0 2 4 33.55 12.07 2.6714 -2 4 2 33.55 14.04 2.6709 0 4 2 33.77 5.14 2.6542 4 2 1 33.82 4.77 2.6502 -5 1 4 33.86 2.77 2.6473 1 1 4 34.13 16.82 2.6270 -3 1 5 34.29 5.13 2.6154 1 3 3 34.96 1.76 2.5667 -3 4 1 34.97 10.05 2.5662 2 4 1 35.37 13.88 2.5377 -6 0 2 35.40 1.65 2.5357 -4 1 5 35.40 12.46 2.5355 4 0 2 35.42 5.03 2.5341 -1 1 5 35.47 6.27 2.5308 -3 4 2 35.48 11.05 2.5299 1 4 2 36.19 23.75 2.4819 -6 1 2 36.22 21.14 2.4799 4 1 2 36.32 15.12 2.4736 -2 4 3 36.41 3.48 2.4676 -6 1 3 36.45 7.12 2.4649 3 1 3 36.63 1.56 2.4532 -2 2 5 37.31 37.92 2.4098 -4 3 4 37.34 34.72 2.4083 0 3 4 37.37 35.29 2.4066 -6 0 4 37.41 36.78 2.4036 2 0 4 37.53 3.23 2.3967 -3 4 3 37.54 2.72 2.3959 0 4 3 37.54 3.24 2.3959 5 1 1 37.83 1.95 2.3780 -5 1 5 37.84 1.46 2.3775 -1 2 5 37.87 2.13 2.3760 -5 3 1 37.96 3.27 2.3702 -5 3 3 38.15 2.00 2.3589 -6 1 4 38.20 1.05 2.3561 2 1 4 38.54 3.30 2.3357 -1 5 1 38.57 14.83 2.3343 -6 2 2 38.60 13.61 2.3326 4 2 2 38.60 17.66 2.3323 -4 4 1 39.70 1.63 2.2705 -2 5 1 39.70 1.61 2.2703 1 5 1 39.85 1.99 2.2623 5 2 1 40.16 2.13 2.2454 0 2 5 40.16 15.82 2.2453 -1 5 2 40.17 5.62 2.2448 4 4 0 40.21 1.35 2.2425 -5 3 4 40.37 1.86 2.2341 -2 4 4 40.43 1.02 2.2310 -6 2 4 40.53 2.51 2.2256 -4 0 6 40.55 2.34 2.2247 -2 0 6 40.72 4.30 2.2158 -2 5 2 40.72 35.70 2.2157 -3 1 6 40.73 4.87 2.2155 0 5 2 41.27 2.21 2.1877 -4 1 6 41.28 2.18 2.1868 -2 1 6 41.92 1.32 2.1550 -3 5 1 42.20 5.71 2.1415 4 1 3 42.47 2.28 2.1287 -7 0 4 42.47 1.25 2.1286 -6 3 3 42.54 1.05 2.1252 5 1 2 42.56 5.34 2.1242 -4 4 4 42.58 7.19 2.1232 0 4 4 43.07 6.36 2.1004 4 4 1 43.10 1.16 2.0990 -2 5 3 43.14 2.60 2.0969 -5 4 3 44.16 3.60 2.0509 0 5 3 44.60 4.51 2.0317 -7 2 2 44.63 4.49 2.0303 5 2 2 44.97 4.78 2.0159 -5 2 6 45.00 4.30 2.0147 -4 5 2 45.00 6.26 2.0146 -1 2 6 45.01 2.61 2.0141 2 5 2 45.18 3.18 2.0069 -5 4 4 45.21 5.32 2.0056 1 4 4 45.43 5.49 1.9965 -2 4 5 45.49 1.19 1.9940 -7 1 5 45.49 5.31 1.9939 -6 1 6 45.54 5.19 1.9920 0 1 6 45.74 38.27 1.9835 0 6 0 45.90 100.00 1.9769 6 3 0 46.20 1.65 1.9651 -4 5 3 46.23 6.78 1.9636 -7 2 1 46.39 1.75 1.9575 -1 6 1 46.43 2.81 1.9558 -4 4 5 46.48 19.54 1.9537 4 5 0 46.80 2.03 1.9410 -4 3 6 46.82 1.78 1.9404 -2 3 6 47.07 1.22 1.9308 -6 4 2 47.09 1.21 1.9298 4 4 2 47.24 3.93 1.9240 -6 4 3 47.38 3.67 1.9185 1 6 1 47.48 7.77 1.9149 -6 2 6 47.52 7.77 1.9132 0 2 6 47.65 1.87 1.9085 4 3 3 47.93 5.72 1.8981 -7 3 2 47.96 4.22 1.8970 5 3 2 48.16 2.86 1.8894 5 4 1 48.27 1.05 1.8853 -2 6 2 48.28 42.85 1.8852 -5 3 6 48.28 1.98 1.8851 0 6 2 48.31 45.34 1.8841 -1 3 6 48.31 16.70 1.8838 -7 0 6 48.37 17.33 1.8817 1 0 6 48.43 2.92 1.8795 0 4 5 48.46 6.02 1.8783 -8 0 2 48.49 5.78 1.8773 -5 5 2 48.50 4.58 1.8770 6 0 2 48.51 6.72 1.8766 3 5 2 48.77 1.81 1.8671 -2 1 7 49.08 1.38 1.8562 4 5 1 49.33 1.38 1.8474 -3 6 1 49.33 1.69 1.8472 2 6 1 49.70 1.15 1.8344 -4 2 7 50.21 1.22 1.8171 -8 2 3 50.37 3.97 1.8118 -2 6 3 50.37 1.09 1.8116 -1 6 3 50.42 2.60 1.8098 6 4 0 50.63 4.78 1.8029 -8 2 4 50.66 4.98 1.8018 -6 3 6 50.69 3.55 1.8010 4 2 4 50.71 2.96 1.8004 0 3 6 50.99 3.59 1.7912 -8 2 2 51.00 2.48 1.7908 -5 5 4 51.02 4.35 1.7901 6 2 2 51.03 4.24 1.7899 1 5 4 51.22 3.48 1.7836 -3 5 5 51.25 1.45 1.7825 -6 4 5 51.31 2.26 1.7806 0 6 3 52.02 1.08 1.7581 -7 4 3 52.05 3.00 1.7569 4 4 3 52.06 1.13 1.7567 -4 6 2 52.07 1.00 1.7563 2 6 2 52.16 1.94 1.7536 -1 5 5 52.49 1.07 1.7433 -6 2 7 52.56 1.32 1.7413 -8 0 6 52.62 1.26 1.7392 2 0 6 52.89 1.86 1.7312 -7 4 4 52.92 2.30 1.7302 3 5 3 52.93 1.63 1.7298 3 4 4 53.27 2.55 1.7196 -8 3 3 53.56 18.88 1.7110 -2 6 4 53.68 11.92 1.7076 -8 3 4 53.73 12.02 1.7060 4 3 4 53.96 1.95 1.6994 -5 5 5 54.00 2.04 1.6980 -3 6 4 54.01 1.62 1.6977 -1 6 4 54.20 3.78 1.6923 -6 5 4 54.23 15.80 1.6914 -4 0 8 54.24 4.81 1.6913 2 5 4 54.76 2.40 1.6763 -9 1 4 54.81 2.64 1.6750 -9 1 3 54.82 3.90 1.6746 5 1 4 54.89 1.03 1.6726 -6 4 6 54.93 1.29 1.6715 0 4 6 55.22 2.90 1.6634 -5 6 2 55.24 2.98 1.6629 3 6 2 55.40 1.83 1.6585 -9 0 2 55.43 3.54 1.6575 7 0 2 56.19 4.85 1.6371 -2 7 2 56.19 3.72 1.6370 0 7 2 56.51 1.36 1.6285 -9 2 4 56.57 1.86 1.6269 5 2 4 56.60 1.51 1.6260 6 2 3 56.61 1.24 1.6259 -6 5 5 57.36 1.15 1.6062 -8 4 3 58.14 1.25 1.5867 -7 5 4 58.18 1.03 1.5856 3 5 4 58.57 1.35 1.5759 -4 6 5 59.35 1.49 1.5573 -9 3 4 59.40 1.95 1.5559 5 3 4 59.62 1.28 1.5508 -4 7 2 59.63 1.61 1.5505 2 7 2 60.49 6.36 1.5306 -6 6 4 60.52 6.96 1.5299 2 6 4 60.65 1.36 1.5270 -10 0 4 60.71 1.43 1.5254 6 0 4 61.18 1.12 1.5148 -9 1 7 61.20 1.12 1.5145 -10 1 4 62.53 1.29 1.4855 -5 7 2 63.05 1.91 1.4745 -8 5 2 63.07 1.43 1.4739 6 5 2 63.19 1.07 1.4714 8 1 2 64.49 1.65 1.4448 -2 8 2 64.50 1.68 1.4448 0 8 2 64.76 1.14 1.4395 -9 0 8 64.84 1.24 1.4379 1 0 8 65.66 1.12 1.4220 -10 1 1 66.17 1.64 1.4122 -9 4 6 66.25 1.74 1.4108 3 4 6 66.83 2.70 1.3999 -7 4 8 66.87 1.65 1.3991 -9 2 8 66.88 2.27 1.3990 -1 4 8 66.95 1.33 1.3977 1 2 8 67.45 1.10 1.3886 -6 7 4 68.86 1.93 1.3635 -11 0 6 68.96 2.02 1.3618 5 0 6 69.20 3.20 1.3576 -3 7 6 69.46 1.55 1.3532 -9 3 8 69.54 2.19 1.3518 1 3 8 69.59 1.77 1.3510 -4 7 6 69.60 1.22 1.3508 -2 7 6 69.66 1.10 1.3498 7 2 4 69.71 1.19 1.3490 -10 4 5 70.65 1.98 1.3333 10 2 0 70.99 1.05 1.3276 -10 4 2 71.51 1.21 1.3194 -1 5 8 72.20 1.18 1.3084 7 3 4 72.85 3.83 1.2983 2 9 0 73.06 2.59 1.2952 8 6 0 73.18 2.94 1.2934 10 3 0 73.40 1.16 1.2900 -8 1 10 73.46 1.15 1.2891 -2 1 10 73.60 6.55 1.2870 -4 6 8 73.67 5.96 1.2859 -10 3 8 73.76 7.31 1.2845 2 3 8 73.78 1.10 1.2843 2 5 7 74.40 1.63 1.2751 -3 9 2 74.41 1.49 1.2750 1 9 2 74.58 2.21 1.2724 -11 1 8 74.59 1.86 1.2723 -9 6 2 74.62 2.74 1.2719 7 6 2 74.69 2.03 1.2709 3 1 8 75.52 1.10 1.2590 -10 5 2 77.97 2.11 1.2255 -7 8 2 77.99 1.33 1.2252 5 8 2 78.23 2.13 1.2220 -5 8 6 78.25 1.80 1.2217 -1 8 6 81.33 2.33 1.1831 -11 5 6 81.41 3.12 1.1820 5 5 6 81.90 1.75 1.1763 -5 5 10 82.49 1.44 1.1694 -8 8 4 82.53 1.37 1.1689 4 8 4 85.09 1.56 1.1401 12 0 0 85.54 1.30 1.1353 -4 10 2 85.58 2.08 1.1349 12 1 0 86.25 1.37 1.1278 5 9 2 88.34 1.11 1.1064 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.