Kottigite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110032 Hill R J American Mineralogist 64 (1979) 376-382 The crystal structure of kottigite _database_code_amcsd 0000711 CELL PARAMETERS: 10.3360 13.5030 4.7734 90.000 105.080 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Zn 0.00000 0.00000 0.00000 1.000 0.913 Zn 0.00000 0.38521 0.00000 1.000 0.947 As 0.31541 0.00000 0.37440 1.000 0.638 O 0.14980 0.00000 0.37540 1.000 0.801 O 0.40490 0.00000 0.72260 1.000 1.089 O 0.34320 0.10660 0.21350 1.000 0.993 O 0.09750 0.11440 0.80810 1.000 1.268 O 0.40000 0.22620 0.71790 1.000 1.553 H 0.38400 0.42500 0.36400 1.000 2.100 H 0.34000 0.37100 0.11900 1.000 4.000 H 0.12100 0.30500 0.43600 1.000 1.700 H 0.04400 0.23600 0.28900 1.000 0.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 12 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 33.15784263 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.02 37.08 8.0258 1 1 0 13.11 100.00 6.7515 0 2 0 17.77 12.71 4.9900 2 0 0 19.26 4.87 4.6090 0 0 1 20.11 13.95 4.4157 -1 1 1 21.66 7.25 4.1030 1 3 0 22.15 1.69 4.0129 2 2 0 22.60 15.80 3.9341 -2 0 1 24.20 6.37 3.6783 1 1 1 26.22 1.76 3.3992 -2 2 1 26.40 1.97 3.3758 0 4 0 27.52 39.28 3.2417 -1 3 1 27.62 7.18 3.2301 3 1 0 29.49 20.25 3.0292 -3 1 1 29.61 27.81 3.0171 2 0 1 32.01 6.66 2.7960 2 4 0 32.51 25.67 2.7545 2 2 1 32.89 19.83 2.7234 0 4 1 33.50 16.86 2.6753 3 3 0 34.40 1.43 2.6068 1 5 0 35.03 5.32 2.5619 -2 4 1 35.08 1.10 2.5577 -3 3 1 36.21 18.17 2.4810 -4 0 1 38.31 5.40 2.3492 -1 1 2 38.50 16.30 2.3382 -1 5 1 38.53 2.61 2.3363 -2 0 2 38.67 6.60 2.3287 -4 2 1 40.07 1.36 2.2505 0 6 0 40.08 2.36 2.2495 2 4 1 40.87 5.92 2.2078 -2 2 2 40.91 4.73 2.2057 1 5 1 41.40 1.36 2.1810 0 2 2 43.04 3.00 2.1014 1 1 2 43.15 11.85 2.0967 3 5 0 44.15 1.12 2.0515 2 6 0 44.82 1.91 2.0223 0 6 1 45.37 2.27 1.9991 -4 4 1 45.96 4.00 1.9746 5 1 0 46.15 1.74 1.9671 -4 0 2 46.31 5.44 1.9606 -3 3 2 47.26 10.78 1.9234 1 3 2 47.57 1.90 1.9114 2 0 2 49.14 3.80 1.8542 -5 3 1 50.60 1.08 1.8039 2 6 1 50.70 1.88 1.8005 3 5 1 51.24 2.48 1.7830 -1 7 1 53.49 1.48 1.7132 4 4 1 53.95 3.47 1.6996 -4 4 2 54.09 6.16 1.6954 -3 5 2 54.35 8.05 1.6879 0 8 0 54.94 9.64 1.6711 1 5 2 55.03 1.02 1.6687 3 7 0 55.10 1.13 1.6669 -4 6 1 55.11 1.53 1.6664 5 1 1 55.22 2.60 1.6633 6 0 0 55.22 2.63 1.6633 2 4 2 56.38 2.98 1.6318 -5 3 2 56.64 4.20 1.6252 -5 5 1 57.02 3.48 1.6151 6 2 0 57.41 1.66 1.6052 5 5 0 58.68 4.80 1.5733 5 3 1 59.47 3.94 1.5542 -6 0 2 59.60 1.52 1.5511 -2 8 1 60.24 2.08 1.5363 0 0 3 60.61 4.12 1.5278 -6 4 1 61.19 1.35 1.5146 -6 2 2 61.47 4.90 1.5085 4 0 2 61.85 1.27 1.5000 -1 7 2 61.94 1.50 1.4980 0 2 3 62.17 1.33 1.4931 -4 0 3 62.22 2.54 1.4922 -1 3 3 62.73 1.03 1.4811 -4 6 2 63.12 4.96 1.4730 2 8 1 63.15 1.84 1.4722 4 2 2 63.17 1.66 1.4719 -3 3 3 63.30 1.86 1.4692 -5 5 2 63.85 1.28 1.4579 -4 2 3 64.05 1.58 1.4538 1 1 3 64.85 3.08 1.4378 -2 4 3 65.30 1.18 1.4290 1 7 2 65.45 3.45 1.4260 5 5 1 66.75 1.09 1.4014 -7 3 1 67.07 3.26 1.3955 -4 8 1 68.59 1.31 1.3682 -2 8 2 68.79 2.71 1.3648 -1 5 3 69.11 1.68 1.3592 7 3 0 69.58 2.14 1.3512 -3 9 1 69.63 2.50 1.3503 0 10 0 69.69 2.60 1.3492 -3 5 3 73.12 1.54 1.2943 -7 5 1 75.01 1.71 1.2662 7 1 1 75.39 2.22 1.2608 7 5 0 77.44 2.23 1.2325 2 10 1 77.92 1.42 1.2261 3 3 3 80.53 1.62 1.1928 -2 0 4 80.98 1.08 1.1873 -1 11 1 81.08 1.39 1.1860 -4 10 1 81.19 1.41 1.1847 6 8 0 82.22 1.45 1.1725 -7 3 3 83.97 1.44 1.1524 3 5 3 84.80 1.78 1.1433 -6 8 2 85.46 1.16 1.1362 0 8 3 86.53 2.30 1.1248 4 8 2 88.22 1.32 1.1076 -7 5 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.