Gerstmannite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130646 Moore P B, Araki T American Mineralogist 62 (1977) 51-59 Gerstmannite, a new zinc silicate mineral and a novel cubic close-packed oxide structure _database_code_amcsd 0000554 CELL PARAMETERS: 8.1780 18.6450 6.2530 90.000 90.000 90.000 SPACE GROUP: Bbcm ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00720 0.39590 0.50000 0.786 0.791 Mg 0.00720 0.39590 0.50000 0.214 0.791 Mg 0.25000 0.50000 0.25000 1.000 0.870 Zn 0.40030 0.25000 0.25000 1.000 0.799 Si 0.14420 0.34580 0.00000 1.000 0.661 OH 0.00000 0.50000 0.28220 1.000 0.735 OH 0.25010 0.43060 0.50000 1.000 0.848 O 0.24840 0.42050 0.00000 1.000 0.766 O 0.27750 0.27930 0.00000 1.000 0.927 O 0.02940 0.33730 0.21120 1.000 0.970 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 17 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 15.40825387 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.49 55.05 9.3225 0 2 0 18.48 34.73 4.7999 1 1 1 19.04 8.98 4.6613 0 4 0 20.26 28.56 4.3839 1 2 1 21.73 9.84 4.0890 2 0 0 22.26 16.41 3.9941 2 1 0 22.92 2.10 3.8803 1 3 1 23.76 13.99 3.7446 2 2 0 26.09 62.97 3.4160 2 3 0 26.22 16.52 3.3991 1 4 1 28.73 6.32 3.1075 0 6 0 29.05 13.05 3.0739 2 4 0 29.96 28.91 2.9822 1 5 1 30.15 15.12 2.9642 0 2 2 32.50 59.09 2.7553 2 5 0 34.54 100.00 2.5965 0 4 2 36.17 7.19 2.4837 2 0 2 36.27 19.40 2.4767 3 1 1 36.50 43.46 2.4619 2 1 2 37.47 19.52 2.4000 2 2 2 38.35 4.09 2.3474 1 7 1 38.63 16.51 2.3306 0 8 0 38.84 5.14 2.3185 3 3 1 39.06 15.99 2.3063 2 3 2 40.41 19.24 2.2318 2 7 0 40.95 4.39 2.2040 0 6 2 41.18 5.99 2.1919 2 4 2 43.60 10.32 2.0759 3 5 1 43.79 8.43 2.0671 2 5 2 44.30 4.94 2.0445 4 0 0 44.76 4.61 2.0248 2 8 0 45.15 3.43 2.0080 1 1 3 45.42 24.27 1.9970 4 2 0 45.98 1.65 1.9740 1 2 3 46.78 2.62 1.9421 4 3 0 47.32 2.98 1.9209 1 3 3 47.56 15.33 1.9120 1 9 1 48.63 3.95 1.8723 4 4 0 48.73 13.45 1.8686 0 8 2 49.16 1.57 1.8533 1 4 3 49.31 3.28 1.8480 2 9 0 50.05 1.25 1.8224 3 7 1 50.23 10.73 1.8165 2 7 2 50.94 2.26 1.7927 4 5 0 51.45 5.74 1.7760 1 5 3 53.56 3.96 1.7111 4 0 2 53.78 3.07 1.7044 3 8 1 53.80 1.96 1.7040 4 1 2 53.95 3.55 1.6995 2 8 2 54.52 6.88 1.6830 4 2 2 55.72 3.93 1.6497 4 3 2 55.73 4.87 1.6493 3 1 3 56.76 1.30 1.6218 4 7 0 57.45 1.91 1.6042 1 11 1 57.56 4.09 1.6014 0 10 2 57.61 6.45 1.6000 3 3 3 57.81 1.02 1.5949 3 9 1 57.97 10.66 1.5909 2 9 2 58.54 2.69 1.5767 5 1 1 59.10 20.92 1.5632 0 0 4 59.23 1.15 1.5601 5 2 1 59.43 7.89 1.5552 4 5 2 59.49 9.75 1.5538 0 12 0 61.25 3.37 1.5133 3 5 3 61.90 48.64 1.4989 4 6 2 62.26 12.36 1.4911 2 10 2 63.91 1.43 1.4566 5 5 1 63.95 1.90 1.4557 2 1 4 63.98 1.43 1.4552 4 9 0 64.43 1.40 1.4462 1 9 3 64.61 1.23 1.4426 2 2 4 64.75 5.36 1.4396 4 7 2 65.69 6.87 1.4215 2 3 4 66.82 6.91 1.4000 2 11 2 67.01 1.70 1.3965 0 6 4 67.18 1.40 1.3934 2 4 4 67.29 4.70 1.3914 0 12 2 68.04 2.00 1.3779 1 13 1 68.05 10.64 1.3777 4 10 0 69.08 9.06 1.3597 2 5 4 69.45 1.22 1.3534 2 13 0 71.37 1.04 1.3216 2 6 4 71.64 1.40 1.3172 2 12 2 72.21 5.93 1.3082 6 4 0 72.86 4.11 1.2983 0 8 4 73.82 1.00 1.2837 5 1 3 74.04 4.44 1.2804 2 7 4 74.43 1.33 1.2746 5 2 3 75.00 4.48 1.2663 2 14 0 75.44 1.22 1.2600 5 3 3 75.62 1.76 1.2575 5 9 1 76.20 2.82 1.2494 6 0 2 76.29 1.33 1.2482 6 6 0 76.40 3.60 1.2466 6 1 2 76.73 2.85 1.2420 2 13 2 77.00 1.13 1.2384 6 2 2 77.07 1.06 1.2374 2 8 4 77.55 7.28 1.2310 4 2 4 78.01 1.71 1.2249 6 3 2 79.95 1.28 1.2000 4 4 4 80.47 1.19 1.1935 2 9 4 80.82 2.12 1.1893 2 15 0 85.61 1.15 1.1346 3 1 5 88.78 3.90 1.1020 0 12 4 88.87 5.10 1.1012 6 8 2 89.24 1.14 1.0975 7 5 1 89.82 3.99 1.0919 0 16 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.