Chalcocite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130757 Evans H T Nature Physical Science 232 (1971) 69-70 Crystal structure of low chalcocite Locality: Bristol, Connecticut, USA _database_code_amcsd 0019202 CELL PARAMETERS: 15.2700 11.9240 13.5230 90.000 116.263 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.86470 0.24960 0.29230 1.000 0.700 Cu 0.61710 0.07330 0.67660 1.000 0.700 Cu 0.61000 0.09060 0.16730 1.000 0.700 Cu 0.36270 0.23920 0.07430 1.000 0.700 Cu 0.12830 0.08580 0.94520 1.000 0.700 Cu 0.10600 0.07890 0.44220 1.000 0.700 Cu 0.93400 0.12280 0.99160 1.000 0.700 Cu 0.94130 0.14130 0.50940 1.000 0.700 Cu 0.76170 0.25050 0.41120 1.000 0.700 Cu 0.44310 0.14880 0.93520 1.000 0.700 Cu 0.42590 0.12350 0.43900 1.000 0.700 Cu 0.25810 0.23550 0.85120 1.000 0.700 Cu 0.82120 0.03600 0.68340 1.000 0.700 Cu 0.78320 0.06230 0.16730 1.000 0.700 Cu 0.02640 0.20440 0.77260 1.000 0.700 Cu 0.50200 0.08000 0.28370 1.000 0.700 Cu 0.30300 0.04340 0.62320 1.000 0.700 Cu 0.30500 0.04310 0.13430 1.000 0.700 Cu 0.52510 0.20850 0.75430 1.000 0.700 Cu 0.99940 0.08540 0.21740 1.000 0.700 Cu 0.62290 0.10430 0.95370 1.000 0.700 Cu 0.70340 0.19390 0.56530 1.000 0.700 Cu 0.20280 0.20820 0.14050 1.000 0.700 Cu 0.13070 0.09630 0.67920 1.000 0.700 S 0.95700 0.08470 0.84200 1.000 1.000 S 0.93990 0.07740 0.34570 1.000 1.000 S 0.79240 0.08270 0.50680 1.000 1.000 S 0.79180 0.08300 0.00540 1.000 1.000 S 0.44950 0.08730 0.61400 1.000 1.000 S 0.44440 0.07210 0.09480 1.000 1.000 S 0.30200 0.07760 0.78810 1.000 1.000 S 0.28340 0.08170 0.28650 1.000 1.000 S 0.69720 0.24820 0.72230 1.000 1.000 S 0.54790 0.22440 0.41680 1.000 1.000 S 0.19600 0.23840 0.47520 1.000 1.000 S 0.04750 0.23230 0.13380 1.000 1.000 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: 18.09862198 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.40 1.86 8.5024 0 1 1 10.41 1.00 8.5013 -1 1 1 13.86 5.48 6.3880 -2 1 1 14.86 1.21 5.9620 0 2 0 19.00 1.78 4.6715 2 1 1 19.00 1.47 4.6706 -3 1 1 20.90 2.45 4.2512 0 2 2 20.90 2.23 4.2506 -2 2 2 23.01 1.77 3.8656 2 2 1 23.01 5.06 3.8650 -3 2 1 23.23 1.33 3.8283 0 1 3 23.24 2.76 3.8274 -3 1 3 23.51 1.83 3.7838 2 0 2 23.52 1.96 3.7826 -4 0 2 23.76 15.51 3.7444 1 2 2 23.77 13.92 3.7437 -3 2 2 24.68 11.27 3.6066 2 1 2 24.69 10.44 3.6055 -4 1 2 24.98 1.83 3.5649 -2 2 3 26.03 1.54 3.4234 4 0 0 26.36 1.02 3.3807 -2 0 4 26.64 1.98 3.3458 0 2 3 26.68 3.12 3.3417 1 1 3 26.68 3.25 3.3407 -4 1 3 26.82 11.97 3.3241 0 3 2 26.82 11.28 3.3239 -2 3 2 27.10 2.01 3.2905 4 1 0 27.17 13.72 3.2825 -1 0 4 27.17 14.78 3.2819 -3 0 4 27.93 18.32 3.1947 2 2 2 27.93 18.48 3.1940 -4 2 2 28.06 2.77 3.1796 3 2 1 28.07 5.05 3.1792 -4 2 1 28.20 15.49 3.1647 -1 1 4 28.20 15.44 3.1643 -3 1 4 28.52 1.01 3.1298 2 3 1 28.52 3.05 3.1295 -3 3 1 29.14 6.09 3.0644 1 3 2 29.15 4.49 3.0640 -3 3 2 30.10 8.86 2.9688 4 2 0 30.20 19.37 2.9591 3 1 2 30.21 17.86 2.9584 -5 1 2 30.39 3.43 2.9408 -2 2 4 30.42 6.41 2.9383 0 1 4 30.43 5.15 2.9375 -4 1 4 30.89 7.30 2.8948 0 4 1 30.89 4.52 2.8948 -1 4 1 31.05 1.72 2.8807 -5 1 1 31.10 3.03 2.8755 -1 2 4 31.11 2.70 2.8751 -3 2 4 31.19 2.52 2.8675 -5 1 3 31.57 3.87 2.8341 0 3 3 32.28 11.36 2.7736 1 4 1 32.28 4.99 2.7735 -2 4 1 32.68 10.03 2.7405 2 3 2 32.68 11.09 2.7401 -4 3 2 32.77 40.44 2.7332 2 4 0 33.15 1.56 2.7024 0 2 4 33.16 2.06 2.7018 -4 2 4 33.50 14.68 2.6752 0 4 2 33.50 11.34 2.6750 -2 4 2 33.72 4.80 2.6577 4 2 1 33.83 2.92 2.6493 1 1 4 33.85 4.52 2.6485 -5 1 4 34.15 15.87 2.6254 -3 1 5 34.24 5.22 2.6188 1 3 3 34.25 1.02 2.6183 -4 3 3 34.90 10.61 2.5707 2 4 1 34.90 1.72 2.5705 -3 4 1 35.36 12.74 2.5387 4 0 2 35.36 13.83 2.5381 -6 0 2 35.42 5.17 2.5342 -1 1 5 35.42 10.54 2.5341 1 4 2 35.43 5.58 2.5339 -3 4 2 35.43 1.52 2.5337 -4 1 5 35.47 1.11 2.5310 -1 3 4 36.18 21.78 2.4831 4 1 2 36.18 25.18 2.4825 -6 1 2 36.28 15.47 2.4762 -2 4 3 36.41 7.06 2.4679 3 1 3 36.42 3.66 2.4672 -6 1 3 36.63 1.36 2.4532 -2 2 5 37.30 34.58 2.4106 0 3 4 37.31 38.95 2.4101 -4 3 4 37.38 37.54 2.4059 2 0 4 37.39 35.25 2.4051 -6 0 4 37.49 3.17 2.3992 0 4 3 37.49 2.84 2.3990 -3 4 3 37.49 3.08 2.3987 5 1 1 37.83 2.01 2.3784 -5 3 1 37.83 1.38 2.3782 -1 2 5 37.86 2.02 2.3761 -5 1 5 37.95 3.01 2.3710 -5 3 3 38.17 1.65 2.3576 -6 1 4 38.47 3.07 2.3400 -1 5 1 38.54 12.56 2.3358 4 2 2 38.55 19.24 2.3355 -4 4 1 38.55 14.55 2.3353 -6 2 2 39.62 1.74 2.2745 1 5 1 39.63 1.49 2.2745 -2 5 1 39.80 1.96 2.2651 5 2 1 40.09 15.35 2.2490 -1 5 2 40.11 6.05 2.2481 4 4 0 40.14 2.38 2.2466 0 2 5 40.21 1.26 2.2426 -5 3 4 40.34 2.18 2.2359 -2 4 4 40.44 1.14 2.2304 -6 2 4 40.56 2.51 2.2240 -2 0 6 40.57 2.79 2.2238 -4 0 6 40.65 5.35 2.2193 0 5 2 40.65 4.07 2.2192 -2 5 2 40.74 33.93 2.2146 -3 1 6 41.29 2.34 2.1863 -2 1 6 41.30 2.49 2.1861 -4 1 6 41.85 1.33 2.1585 -3 5 1 42.14 6.21 2.1442 4 1 3 42.45 1.34 2.1293 -6 3 3 42.48 1.00 2.1279 5 1 2 42.49 2.05 2.1277 -7 0 4 42.53 7.29 2.1256 0 4 4 42.54 4.87 2.1253 -4 4 4 43.00 7.12 2.1036 4 4 1 43.04 1.14 2.1017 -2 5 3 43.11 2.72 2.0984 -5 4 3 43.18 1.01 2.0953 3 1 4 44.09 3.99 2.0540 0 5 3 44.57 4.48 2.0330 5 2 2 44.58 4.62 2.0327 -7 2 2 44.93 2.55 2.0175 2 5 2 44.93 4.20 2.0173 -4 5 2 44.99 6.51 2.0150 -1 2 6 45.00 4.80 2.0147 -5 2 6 45.15 5.40 2.0081 1 4 4 45.16 3.04 2.0078 -5 4 4 45.40 6.72 1.9977 -2 4 5 45.52 1.13 1.9928 -7 1 5 45.52 5.76 1.9928 0 1 6 45.53 5.39 1.9922 -6 1 6 45.65 37.18 1.9873 0 6 0 45.85 100.00 1.9792 6 3 0 46.14 1.89 1.9672 -4 5 3 46.19 1.16 1.9654 6 2 1 46.19 6.86 1.9652 -7 2 1 46.29 1.75 1.9612 -1 6 1 46.40 20.77 1.9568 4 5 0 46.41 3.27 1.9564 -4 4 5 46.81 1.95 1.9409 -2 3 6 46.81 2.03 1.9407 -4 3 6 47.01 1.28 1.9328 4 4 2 47.02 1.16 1.9325 -6 4 2 47.21 4.69 1.9253 -6 4 3 47.29 3.87 1.9222 1 6 1 47.50 8.74 1.9142 0 2 6 47.51 8.48 1.9137 -6 2 6 47.58 2.39 1.9112 4 3 3 47.89 4.05 1.8997 5 3 2 47.89 5.69 1.8993 -7 3 2 48.09 2.76 1.8922 5 4 1 48.19 2.26 1.8885 0 6 2 48.19 1.11 1.8884 -2 6 2 48.28 45.52 1.8850 -1 3 6 48.29 43.85 1.8847 -5 3 6 48.34 16.97 1.8828 1 0 6 48.36 17.32 1.8822 -7 0 6 48.38 3.71 1.8814 0 4 5 48.42 6.83 1.8798 3 5 2 48.43 6.01 1.8796 -5 5 2 48.44 5.03 1.8793 6 0 2 48.44 6.60 1.8790 -8 0 2 48.78 2.09 1.8668 -2 1 7 48.99 1.98 1.8593 4 5 1 49.24 2.37 1.8506 2 6 1 49.24 1.48 1.8506 -3 6 1 49.72 1.54 1.8336 -4 2 7 50.20 1.16 1.8175 -8 2 3 50.29 1.11 1.8145 -1 6 3 50.29 5.14 1.8144 -2 6 3 50.35 2.75 1.8122 6 4 0 50.62 3.51 1.8033 4 2 4 50.63 4.51 1.8028 -8 2 4 50.67 2.79 1.8016 0 3 6 50.68 4.98 1.8012 -6 3 6 50.95 5.14 1.7924 6 2 2 50.95 4.67 1.7924 1 5 4 50.96 2.78 1.7921 -5 5 4 50.96 4.11 1.7921 -8 2 2 51.18 3.45 1.7849 -3 5 5 51.22 2.80 1.7835 0 6 3 51.24 2.09 1.7828 -6 4 5 51.97 3.69 1.7595 4 4 3 51.97 1.07 1.7594 2 6 2 51.98 1.19 1.7593 -4 6 2 51.98 1.04 1.7592 -7 4 3 52.10 1.80 1.7554 -1 5 5 52.58 1.56 1.7406 2 0 6 52.60 1.60 1.7400 -8 0 6 52.83 2.41 1.7330 3 5 3 52.85 1.78 1.7322 3 4 4 52.87 1.95 1.7318 -7 4 4 53.25 3.21 1.7203 -8 3 3 53.48 18.05 1.7132 -2 6 4 53.65 1.05 1.7084 -6 5 1 53.65 10.00 1.7083 4 3 4 53.67 10.45 1.7078 -8 3 4 53.93 2.05 1.7003 -5 5 5 53.93 1.67 1.7000 -1 6 4 53.94 2.16 1.7000 -3 6 4 54.15 5.52 1.6937 2 5 4 54.16 4.34 1.6934 -6 5 4 54.27 16.69 1.6904 -4 0 8 54.75 4.16 1.6766 5 1 4 54.77 2.60 1.6762 -9 1 4 54.80 2.91 1.6753 -9 1 3 54.88 1.58 1.6729 0 4 6 54.89 1.20 1.6726 -6 4 6 55.13 2.58 1.6658 3 6 2 55.14 2.52 1.6657 -5 6 2 55.36 3.41 1.6595 7 0 2 55.37 1.47 1.6592 -9 0 2 56.08 4.41 1.6399 0 7 2 56.08 5.11 1.6399 -2 7 2 56.49 2.24 1.6290 5 2 4 56.51 1.58 1.6286 -9 2 4 56.52 1.71 1.6281 6 2 3 56.58 1.67 1.6266 -6 5 5 57.33 1.46 1.6072 -8 4 3 58.02 1.27 1.5896 3 1 6 58.09 1.17 1.5880 3 5 4 58.10 1.51 1.5877 -7 5 4 58.52 2.08 1.5773 -4 6 5 59.32 2.06 1.5579 5 3 4 59.33 1.73 1.5576 -9 3 4 59.35 1.30 1.5572 6 3 3 59.51 2.02 1.5533 2 7 2 59.52 1.56 1.5532 -4 7 2 60.42 8.63 1.5322 2 6 4 60.43 7.35 1.5320 -6 6 4 60.63 1.94 1.5273 6 0 4 60.65 1.76 1.5269 -10 0 4 60.73 1.03 1.5251 4 7 0 61.09 1.00 1.5170 -2 3 8 61.18 1.50 1.5150 6 1 4 61.20 1.72 1.5146 -10 1 4 61.23 1.50 1.5137 -9 1 7 62.43 1.58 1.4876 -5 7 2 62.82 1.14 1.4792 -10 2 4 62.97 1.68 1.4761 6 5 2 62.98 2.23 1.4759 -8 5 2 63.11 1.71 1.4731 8 1 2 63.12 1.54 1.4729 -10 1 2 63.15 1.15 1.4723 -7 3 8 64.37 2.47 1.4474 0 8 2 64.37 2.17 1.4474 -2 8 2 64.80 1.32 1.4387 1 0 8 64.83 1.32 1.4382 -9 0 8 65.21 1.27 1.4306 -8 4 7 65.57 1.07 1.4238 -1 7 5 65.61 1.64 1.4230 -10 1 1 66.16 1.87 1.4125 3 4 6 66.18 1.92 1.4121 -9 4 6 66.84 2.87 1.3997 -1 4 8 66.85 3.52 1.3995 -7 4 8 66.90 1.40 1.3985 1 2 8 66.93 1.72 1.3981 -9 2 8 67.36 1.48 1.3901 -6 7 4 68.87 2.14 1.3634 5 0 6 68.89 2.35 1.3629 -11 0 6 69.04 1.20 1.3604 10 1 0 69.10 1.19 1.3593 6 4 4 69.12 4.01 1.3590 -3 7 6 69.48 2.82 1.3528 1 3 8 69.50 1.63 1.3524 -9 3 8 69.51 1.33 1.3523 -2 7 6 69.51 2.51 1.3523 -4 7 6 69.53 1.30 1.3519 -10 4 3 69.56 1.38 1.3515 7 2 4 69.58 1.22 1.3512 -11 2 4 69.69 1.62 1.3492 -10 4 5 70.11 1.37 1.3422 4 7 3 70.57 2.50 1.3346 10 2 0 70.85 1.09 1.3299 3 7 4 70.92 1.31 1.3289 8 4 2 70.93 1.48 1.3287 -10 4 2 71.45 1.61 1.3202 -1 5 8 71.47 1.32 1.3200 -7 5 8 71.92 1.14 1.3128 -4 2 10 71.93 1.06 1.3127 -6 2 10 72.09 1.68 1.3101 7 3 4 72.69 5.58 1.3008 2 9 0 72.94 4.00 1.2970 8 6 0 73.09 3.33 1.2947 10 3 0 73.46 1.22 1.2891 -2 1 10 73.47 1.12 1.2889 -8 1 10 73.56 7.10 1.2876 -4 6 8 73.68 1.93 1.2857 2 5 7 73.69 8.75 1.2856 2 3 8 73.72 6.76 1.2852 -10 3 8 74.25 1.44 1.2774 1 9 2 74.25 1.67 1.2773 -3 9 2 74.49 2.98 1.2738 7 6 2 74.50 1.81 1.2737 -9 6 2 74.62 2.85 1.2719 3 1 8 74.64 3.15 1.2715 -11 1 8 75.43 1.37 1.2603 8 5 2 75.43 1.73 1.2602 -10 5 2 75.55 1.46 1.2585 -3 3 10 75.56 1.47 1.2583 -7 3 10 75.85 1.40 1.2543 6 1 6 75.88 1.31 1.2539 -12 1 6 76.10 1.08 1.2508 3 2 8 76.35 1.22 1.2473 -8 7 5 76.93 1.21 1.2393 -1 6 8 77.73 1.30 1.2286 -1 9 4 77.83 1.68 1.2273 5 8 2 77.84 2.75 1.2272 -7 8 2 78.13 2.60 1.2233 -1 8 6 78.14 2.71 1.2232 -5 8 6 79.00 1.15 1.2120 -7 4 10 79.22 1.49 1.2092 8 3 4 80.17 1.07 1.1972 6 5 5 81.28 4.48 1.1836 5 5 6 81.31 3.43 1.1833 -11 5 6 81.89 2.34 1.1763 -5 5 10 82.35 1.06 1.1709 -2 6 9 82.36 2.02 1.1708 4 8 4 82.38 2.08 1.1707 -8 8 4 84.91 1.43 1.1420 1 2 10 84.94 1.16 1.1417 -11 2 10 85.00 1.93 1.1411 12 0 0 85.35 1.88 1.1373 2 10 2 85.36 2.37 1.1372 -4 10 2 85.48 3.42 1.1360 12 1 0 86.06 1.80 1.1297 5 9 2 86.92 1.22 1.1207 -3 10 4 88.16 1.75 1.1082 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.