Wattersite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060626 Groat L A, Roberts A C, Le Page Y The Canadian Mineralogist 33 (1995) 41-46 The crystal structure of wattersite, Hg4HgCrO6 _database_code_amcsd 0005429 CELL PARAMETERS: 11.2510 11.6420 6.5850 90.000 98.230 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Hg 0.00000 0.00000 0.00000 1.000 1.065 Hg 0.27290 0.07744 0.29880 1.000 1.978 Hg 0.33630 0.27667 0.20990 1.000 1.524 Cr 0.50000 0.81670 0.25000 1.000 1.050 O 0.35790 0.45080 0.14580 1.000 2.084 O 0.50520 0.73350 0.04510 1.000 1.516 O 0.37080 0.89410 0.20490 1.000 2.116 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 84.47996072 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.00 93.94 8.0470 1 1 0 15.92 60.32 5.5676 2 0 0 16.59 44.59 5.3420 -1 1 1 18.38 15.53 4.8262 1 1 1 20.46 7.48 4.3414 0 2 1 22.09 4.81 4.0235 2 2 0 24.29 14.71 3.6645 1 3 0 24.77 66.70 3.5938 -2 2 1 25.18 32.77 3.5363 3 1 0 27.00 86.14 3.3028 -3 1 1 27.23 15.82 3.2755 2 2 1 27.35 34.28 3.2605 -1 3 1 27.37 59.20 3.2586 0 0 2 28.50 2.65 3.1318 1 3 1 29.72 40.94 3.0062 -2 0 2 30.36 100.00 2.9444 3 1 1 30.65 73.02 2.9172 1 1 2 30.72 21.66 2.9105 0 4 0 31.46 34.09 2.8434 0 2 2 32.15 14.86 2.7838 4 0 0 33.41 43.91 2.6823 3 3 0 33.55 37.87 2.6710 -2 2 2 33.73 84.44 2.6575 0 4 1 33.80 75.48 2.6517 2 0 2 34.78 10.29 2.5793 2 4 0 34.80 23.90 2.5780 -3 1 2 34.83 20.88 2.5760 -3 3 1 35.75 49.72 2.5114 4 2 0 36.01 13.04 2.4941 -1 3 2 36.61 27.74 2.4547 -2 4 1 36.65 32.58 2.4521 -4 2 1 37.56 2.12 2.3948 3 3 1 37.80 6.07 2.3800 1 3 2 38.37 24.70 2.3457 2 4 1 39.45 2.74 2.2842 -4 0 2 39.54 22.43 2.2791 1 5 0 40.11 8.68 2.2480 4 2 1 41.59 5.25 2.1713 -1 5 1 41.60 1.19 2.1707 0 4 2 41.67 1.20 2.1677 -5 1 1 41.94 5.47 2.1541 -1 1 3 42.40 5.18 2.1320 1 5 1 42.51 12.09 2.1264 -4 2 2 43.27 1.09 2.0910 -2 4 2 45.34 13.49 2.0000 -2 2 3 45.56 11.74 1.9910 5 1 1 45.81 5.92 1.9809 -4 4 1 45.95 3.96 1.9751 -3 1 3 46.01 6.56 1.9724 3 5 0 46.32 14.47 1.9602 2 4 2 46.64 6.77 1.9472 -5 1 2 46.82 6.73 1.9403 0 6 0 47.05 1.39 1.9316 5 3 0 47.11 6.64 1.9290 -3 5 1 47.40 1.10 1.9179 -5 3 1 47.65 32.04 1.9086 -1 3 3 48.04 1.02 1.8939 -1 5 2 48.73 3.56 1.8685 4 4 1 48.98 5.57 1.8597 0 6 1 49.09 7.66 1.8559 6 0 0 49.28 14.59 1.8493 3 5 1 49.76 33.77 1.8323 2 6 0 49.79 10.55 1.8312 1 3 3 50.81 27.18 1.7969 -4 4 2 50.95 1.52 1.7923 5 3 1 51.31 12.12 1.7807 -3 3 3 51.69 11.45 1.7685 -6 2 1 51.70 7.93 1.7682 6 2 0 51.95 1.70 1.7602 -5 3 2 51.98 10.05 1.7592 -4 2 3 52.35 14.16 1.7478 3 1 3 52.36 13.28 1.7473 -3 5 2 52.51 1.24 1.7426 2 6 1 52.57 12.45 1.7409 0 4 3 53.19 1.84 1.7221 -6 0 2 53.30 2.16 1.7187 -2 4 3 53.65 12.89 1.7084 5 1 2 55.09 21.70 1.6672 0 6 2 55.25 1.65 1.6627 -5 1 3 55.66 27.32 1.6514 -6 2 2 55.69 4.79 1.6505 6 2 1 56.16 4.11 1.6377 4 4 2 56.33 30.35 1.6332 3 5 2 56.44 1.63 1.6302 -2 6 2 56.45 13.05 1.6300 -1 1 4 56.48 8.37 1.6293 0 0 4 56.54 1.87 1.6278 -2 0 4 57.23 3.28 1.6098 2 4 3 57.24 10.02 1.6094 5 5 0 58.49 4.66 1.5779 5 3 2 58.56 3.95 1.5764 -4 6 1 58.57 11.16 1.5761 7 1 0 58.99 3.01 1.5659 2 6 2 58.99 1.36 1.5657 1 1 4 59.03 15.71 1.5648 6 4 0 59.65 1.22 1.5500 1 5 3 60.68 5.85 1.5261 5 5 1 61.05 6.44 1.5177 3 7 0 61.57 2.66 1.5062 -5 5 2 62.73 14.75 1.4811 -1 7 2 62.84 3.07 1.4788 -4 6 2 62.86 7.92 1.4784 -7 3 1 63.11 5.26 1.4732 -6 2 3 63.15 10.24 1.4722 6 2 2 63.17 1.14 1.4719 7 3 0 63.58 2.46 1.4634 1 3 4 63.69 3.39 1.4612 -3 3 4 63.81 8.14 1.4586 2 2 4 63.97 15.33 1.4553 -4 2 4 64.38 1.35 1.4471 0 6 3 64.57 7.78 1.4433 5 1 3 65.03 1.19 1.4343 -2 6 3 65.67 2.78 1.4217 0 4 4 65.73 5.26 1.4207 -2 4 4 66.11 2.54 1.4135 -7 3 2 66.36 6.87 1.4086 3 1 4 66.40 4.31 1.4080 3 5 3 66.40 4.24 1.4079 2 8 0 66.57 2.80 1.4047 -5 1 4 67.01 5.73 1.3965 7 3 1 67.27 1.35 1.3919 8 0 0 67.53 1.54 1.3871 5 5 2 67.58 1.68 1.3862 4 6 2 68.40 2.66 1.3715 -7 1 3 68.53 1.50 1.3692 2 6 3 69.43 3.51 1.3537 8 2 0 69.99 1.25 1.3442 -1 5 4 70.16 3.69 1.3413 -6 6 1 70.17 1.37 1.3412 6 6 0 70.41 2.70 1.3373 -4 6 3 70.69 3.50 1.3327 3 3 4 70.69 1.81 1.3326 5 7 0 70.89 2.81 1.3294 -5 3 4 70.93 3.52 1.3288 0 8 2 71.11 1.31 1.3259 4 0 4 72.26 1.87 1.3074 1 5 4 72.36 1.11 1.3059 -3 5 4 72.67 2.80 1.3012 -7 3 3 73.56 2.92 1.2876 6 6 1 73.74 3.78 1.2849 1 9 0 73.97 5.46 1.2814 -4 8 1 74.11 1.05 1.2794 -2 2 5 76.20 1.64 1.2494 4 8 1 76.37 1.82 1.2471 -2 6 4 76.39 7.68 1.2467 -1 3 5 76.76 1.11 1.2416 -9 1 1 77.36 4.62 1.2336 5 5 3 77.82 5.92 1.2273 -4 8 2 77.92 1.59 1.2260 -8 4 2 78.13 1.03 1.2233 -4 2 5 78.14 3.07 1.2231 -3 3 5 78.49 2.26 1.2185 8 0 2 79.02 1.21 1.2117 3 5 4 79.14 5.69 1.2102 1 3 5 79.21 3.43 1.2093 -9 1 2 79.43 2.07 1.2066 4 4 4 79.67 3.39 1.2035 -6 4 4 79.73 1.33 1.2027 6 4 3 79.83 1.30 1.2015 -2 8 3 80.11 1.45 1.1979 -6 6 3 80.16 1.58 1.1974 6 6 2 80.26 2.97 1.1961 -5 1 5 80.75 3.28 1.1900 2 6 4 80.86 5.31 1.1887 -9 3 1 81.69 2.14 1.1788 9 3 0 81.69 1.03 1.1788 9 1 1 82.19 1.97 1.1728 4 8 2 82.24 1.55 1.1722 3 1 5 82.33 2.90 1.1712 7 5 2 82.43 2.61 1.1700 -1 7 4 83.13 3.25 1.1619 -3 9 2 83.87 2.52 1.1536 -8 4 3 84.20 1.27 1.1499 7 3 3 84.23 1.18 1.1496 7 7 0 84.55 5.47 1.1461 0 10 1 84.57 2.97 1.1458 6 0 4 84.60 6.35 1.1455 1 7 4 84.62 3.62 1.1453 -6 8 1 84.63 2.24 1.1452 6 8 0 84.69 4.71 1.1445 -3 7 4 84.85 4.45 1.1427 -4 8 3 84.91 4.49 1.1421 -8 0 4 85.73 5.75 1.1332 9 3 1 86.21 2.69 1.1281 -2 10 1 86.37 4.37 1.1265 3 9 2 86.61 2.34 1.1240 8 4 2 86.89 4.77 1.1211 -7 7 2 87.14 2.89 1.1186 5 9 0 87.29 3.99 1.1170 2 10 1 87.58 1.08 1.1140 -1 9 3 87.85 2.18 1.1113 6 8 1 88.06 2.69 1.1092 -8 6 2 88.67 3.23 1.1031 -10 0 2 88.89 1.19 1.1009 -9 3 3 88.95 3.88 1.1004 9 1 2 89.64 1.35 1.0937 10 2 0 89.77 2.44 1.0924 -6 6 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.