Hatchite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100058 Marumo F, Nowacki W Zeitschrift fur Kristallographie 125 (1967) 249-265 The crystal structure of hatchite, PbTlAgAs2S5 Locality: Legenbach quarry, Binnatal, Switzerland AMCSD#0010325 CELL PARAMETERS: 9.2730 7.8030 8.0370 66.420 63.330 84.970 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.40640 0.24730 0.05740 0.600 2.426 Tl 0.40640 0.24730 0.05740 0.400 2.426 Tl 0.13220 0.69680 0.72490 0.600 4.033 Pb 0.13220 0.69680 0.72490 0.400 4.033 Ag 0.08530 0.89100 0.15530 1.000 3.795 As 0.19280 0.45500 0.42280 1.000 2.154 As 0.36700 0.10680 0.66980 1.000 2.313 S 0.45200 0.37100 0.37100 1.000 2.622 S 0.24600 0.62400 0.09900 1.000 2.647 S 0.41400 0.86900 0.28600 1.000 2.513 S 0.09100 0.18200 0.47400 1.000 2.758 S 0.18300 0.21500 0.89100 1.000 2.495 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 41.98872337 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.74 1.12 8.2341 1 0 0 12.88 8.27 6.8715 1 0 1 13.49 17.91 6.5660 0 0 1 14.18 2.76 6.2463 0 1 1 14.68 1.46 6.0359 1 1 1 17.37 1.29 5.1041 1 1 0 19.58 35.75 4.5333 2 0 1 20.51 3.98 4.3310 -1 1 1 20.74 18.83 4.2830 1 -1 1 20.78 15.75 4.2753 -1 0 1 21.58 1.35 4.1171 2 0 0 21.84 24.98 4.0701 0 -1 1 22.30 1.01 3.9872 1 1 2 23.14 7.30 3.8442 0 2 1 23.73 39.38 3.7495 -2 1 0 24.10 7.50 3.6931 1 2 1 24.21 46.27 3.6761 1 0 2 24.78 11.90 3.5932 2 1 2 24.89 38.92 3.5769 2 -1 1 25.06 38.94 3.5532 0 2 0 25.93 3.07 3.4357 2 0 2 26.18 8.98 3.4043 -1 2 0 26.20 98.87 3.4007 2 1 0 26.96 100.00 3.3076 1 2 2 26.97 43.82 3.3056 -1 2 1 28.58 3.63 3.1232 0 2 2 29.42 7.99 3.0363 2 2 1 30.92 8.82 2.8918 3 1 1 31.18 87.45 2.8689 3 1 2 31.28 88.26 2.8595 -1 1 2 31.36 2.09 2.8529 -2 2 0 31.62 6.45 2.8292 3 0 2 32.44 12.50 2.7597 3 -1 1 32.48 4.94 2.7568 2 -1 2 32.62 6.55 2.7447 3 0 0 33.18 57.15 2.7004 0 -2 1 33.66 11.14 2.6627 -3 1 0 33.91 6.05 2.6432 -1 2 2 34.11 11.81 2.6284 1 1 3 34.13 14.21 2.6274 -2 2 1 34.42 24.45 2.6058 2 -2 1 34.42 1.47 2.6054 0 -1 2 34.66 15.88 2.5879 0 3 1 35.17 1.47 2.5520 2 2 0 35.63 5.66 2.5197 2 2 3 35.78 23.98 2.5094 1 3 1 35.87 1.54 2.5038 1 3 2 35.99 15.23 2.4956 -2 -1 1 36.39 1.18 2.4690 3 1 0 36.84 16.32 2.4400 3 -1 2 36.99 17.29 2.4302 -1 3 1 37.05 6.37 2.4267 3 1 3 37.43 39.97 2.4028 1 0 3 37.78 5.94 2.3815 -1 -2 1 38.37 1.25 2.3457 2 3 2 38.60 6.27 2.3328 0 2 3 39.12 6.05 2.3025 3 2 3 39.34 5.51 2.2905 3 0 3 39.81 3.61 2.2643 4 1 2 40.04 10.14 2.2521 -3 1 1 40.10 1.31 2.2486 2 3 1 40.28 12.19 2.2392 -1 -1 2 40.71 5.97 2.2164 -1 3 2 40.99 1.17 2.2020 -3 0 1 41.03 5.17 2.1999 1 3 3 41.25 1.89 2.1887 0 0 3 41.36 6.51 2.1827 4 1 1 41.78 15.30 2.1619 4 -1 1 41.81 1.87 2.1606 -2 3 0 41.89 1.04 2.1566 1 -2 2 42.20 8.33 2.1415 2 -2 2 43.06 1.40 2.1008 4 1 3 43.17 3.28 2.0956 -3 2 1 43.46 1.60 2.0821 0 3 3 43.74 13.17 2.0697 3 3 2 43.78 4.53 2.0679 4 -1 2 43.90 2.91 2.0626 4 2 2 43.99 15.37 2.0585 4 0 0 44.38 1.38 2.0413 1 -3 1 44.42 6.43 2.0393 -4 1 0 44.50 4.68 2.0358 1 -1 3 44.86 4.97 2.0203 -2 -2 1 45.44 7.32 1.9960 3 -1 3 45.50 14.13 1.9936 2 2 4 45.68 4.56 1.9861 0 -3 1 45.81 5.50 1.9807 -3 -1 1 45.91 2.80 1.9765 2 -3 1 46.32 1.82 1.9603 2 3 0 46.72 1.38 1.9444 3 1 4 46.88 9.61 1.9379 3 3 1 46.97 1.03 1.9344 1 4 2 47.22 5.86 1.9250 -2 3 2 47.29 2.59 1.9221 0 4 2 47.73 2.35 1.9056 4 -2 1 47.82 5.13 1.9019 -3 3 0 48.50 8.02 1.8769 1 4 1 48.56 4.50 1.8748 -4 2 0 48.76 5.87 1.8675 -1 4 1 48.95 3.13 1.8608 2 3 4 49.35 1.89 1.8465 2 4 2 49.40 3.70 1.8447 5 0 2 49.60 8.28 1.8380 2 0 4 49.76 4.87 1.8323 -3 3 1 49.78 2.22 1.8316 5 1 2 49.93 1.80 1.8267 -3 1 2 49.96 1.58 1.8254 1 3 4 50.36 6.17 1.8121 4 1 4 50.51 2.06 1.8070 2 4 3 50.67 1.89 1.8016 5 0 1 50.82 1.77 1.7966 4 2 4 50.97 1.95 1.7918 4 3 3 51.09 3.16 1.7878 -3 2 2 51.09 2.75 1.7878 5 1 3 51.38 5.00 1.7782 -1 4 0 51.47 4.86 1.7756 0 4 3 51.61 1.08 1.7711 1 0 4 51.84 3.24 1.7638 0 1 4 52.23 2.63 1.7514 5 0 3 52.24 4.99 1.7511 -3 0 2 52.29 2.04 1.7495 2 4 1 52.43 8.23 1.7451 -2 1 3 53.43 3.24 1.7149 -4 2 1 53.51 8.00 1.7126 0 3 4 53.59 9.16 1.7101 5 2 2 53.70 1.43 1.7070 -3 -2 1 53.84 3.74 1.7027 1 -3 2 53.85 6.77 1.7024 3 4 3 53.86 4.12 1.7021 -2 4 0 53.92 2.81 1.7004 4 2 0 54.18 2.74 1.6928 1 -2 3 54.23 12.31 1.6914 -1 -1 3 54.35 7.04 1.6879 3 -2 3 54.66 7.47 1.6791 4 3 4 55.46 5.79 1.6569 4 3 1 55.57 5.39 1.6538 2 4 4 55.67 3.79 1.6509 -1 4 3 55.70 4.35 1.6501 -2 3 3 55.85 6.29 1.6461 -2 -3 1 56.18 1.14 1.6371 1 4 4 56.36 3.38 1.6326 0 -3 2 56.46 5.94 1.6299 4 -3 1 56.64 6.68 1.6249 5 -1 3 57.20 1.14 1.6105 -1 2 4 57.63 2.14 1.5994 5 2 1 57.73 2.23 1.5970 2 2 5 58.28 1.91 1.5831 3 4 1 58.70 1.51 1.5728 1 -1 4 58.70 3.86 1.5727 2 -4 1 58.72 1.96 1.5722 5 0 4 58.88 2.57 1.5684 2 4 0 59.12 1.63 1.5627 0 -4 1 59.13 2.04 1.5625 -5 2 0 59.31 1.73 1.5581 2 3 5 59.52 1.49 1.5531 1 5 2 60.26 1.90 1.5357 1 2 5 60.49 1.11 1.5305 1 5 3 60.64 4.04 1.5270 4 1 5 60.81 2.35 1.5231 4 -3 2 60.88 1.47 1.5217 5 3 4 61.51 3.44 1.5075 2 5 3 61.66 1.09 1.5042 -4 2 2 61.77 2.51 1.5019 0 5 3 61.80 1.04 1.5012 -1 5 1 62.17 1.04 1.4931 1 5 1 62.56 2.97 1.4848 6 0 1 62.60 1.40 1.4840 6 -1 2 62.77 1.01 1.4803 -1 -4 1 62.90 1.46 1.4776 -3 4 2 63.88 4.05 1.4573 -4 -2 1 63.89 1.25 1.4570 5 -2 3 63.90 2.88 1.4568 2 0 5 64.16 2.08 1.4515 5 -1 4 64.25 3.30 1.4498 -5 0 1 64.31 1.08 1.4485 3 4 5 64.61 3.25 1.4425 4 0 5 64.71 3.19 1.4406 -5 2 1 64.99 1.20 1.4350 -2 5 1 65.02 3.83 1.4344 6 2 4 65.26 3.54 1.4298 -2 2 4 65.28 2.18 1.4294 -5 3 0 65.37 1.63 1.4277 3 -3 3 65.50 1.33 1.4251 -3 0 3 65.70 1.09 1.4213 0 5 0 65.74 1.05 1.4204 1 4 5 65.78 1.78 1.4196 1 -3 3 65.90 1.35 1.4173 -3 -2 2 65.90 1.71 1.4173 3 -2 4 66.21 1.81 1.4116 -2 5 2 66.79 1.74 1.4005 2 -4 2 66.91 1.33 1.3984 4 4 5 67.02 3.80 1.3964 0 1 5 67.33 1.11 1.3907 4 -4 1 67.66 1.11 1.3848 6 -2 1 67.93 1.87 1.3798 6 -2 2 68.21 1.86 1.3749 1 5 0 70.24 1.01 1.3400 -3 5 1 70.45 1.45 1.3365 3 2 6 70.74 1.54 1.3317 6 1 5 70.77 1.45 1.3313 -2 0 4 70.87 1.16 1.3297 6 3 2 71.20 1.19 1.3243 2 -1 5 71.22 1.66 1.3240 2 5 5 71.29 1.42 1.3229 3 5 1 71.32 1.28 1.3224 4 -1 5 71.46 1.86 1.3202 6 1 0 71.86 1.67 1.3138 7 0 3 71.86 1.35 1.3137 -4 4 2 72.01 1.40 1.3114 -1 5 4 72.24 1.70 1.3078 -1 3 5 72.64 1.41 1.3016 -4 2 3 72.78 1.06 1.2995 2 -5 1 72.95 1.19 1.2968 6 3 5 72.98 1.48 1.2963 -5 1 2 73.96 1.35 1.2816 -5 4 0 74.19 1.12 1.2783 3 4 6 74.29 1.51 1.2768 2 6 3 75.02 1.94 1.2660 5 3 6 75.06 1.41 1.2655 7 0 4 75.19 1.27 1.2636 1 3 6 75.32 1.97 1.2618 -5 -2 1 75.45 1.22 1.2599 4 4 6 75.60 1.72 1.2577 5 4 1 76.57 1.12 1.2442 -4 0 3 78.16 1.06 1.2230 1 1 6 80.19 1.06 1.1969 -3 4 4 80.25 1.06 1.1962 -3 -2 3 80.57 1.03 1.1923 6 -3 3 80.96 1.02 1.1875 7 -2 3 82.65 1.27 1.1675 5 -3 4 83.25 1.01 1.1606 1 5 6 86.79 1.49 1.1222 5 -5 1 87.71 1.42 1.1127 4 5 0 88.58 1.02 1.1040 -7 3 0 89.83 1.00 1.0918 -7 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.