Alleghanyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070378 Francis C A American Mineralogist 70 (1985) 182-185 Crystal structure refinement of magnesian alleghanyite Locality: Sterling mine, Ogdensburg, New Jersey, USA CELL PARAMETERS: 4.8577 10.6730 8.2070 108.542 90.000 90.000 SPACE GROUP: P2_1/b ATOM X Y Z OCCUPANCY ISO(B) Mg 0.50000 0.00000 0.50000 0.135 0.390 Mn 0.50000 0.00000 0.50000 0.865 0.390 Mg 0.01070 0.17180 0.30730 0.098 0.330 Mn 0.01070 0.17180 0.30730 0.902 0.330 Mg 0.48970 0.88410 0.07600 0.808 0.340 Mn 0.48970 0.88410 0.07600 0.100 0.340 Zn 0.48970 0.88410 0.07600 0.092 0.340 Si 0.07570 0.14450 0.70900 1.000 0.270 O 0.78220 0.99460 0.29060 1.000 0.500 O 0.71860 0.24460 0.12450 1.000 0.550 O 0.21350 0.16980 0.53740 1.000 0.570 O 0.26320 0.85500 0.28900 1.000 0.550 OH 0.26140 0.05270 0.09190 0.530 0.610 F 0.26140 0.05270 0.09190 0.470 0.610 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 9 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 9.735381731 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.37 31.40 7.7810 0 0 1 17.61 11.66 5.0362 0 -2 1 20.28 1.35 4.3792 1 1 0 21.57 6.84 4.1206 1 0 1 21.88 11.11 4.0628 1 -1 1 22.86 11.26 3.8905 0 0 2 23.83 1.43 3.7336 0 2 1 24.01 9.81 3.7057 0 -2 2 24.66 44.56 3.6099 1 1 1 25.42 11.32 3.5041 1 2 0 25.48 2.35 3.4963 1 -2 1 28.52 100.00 3.1303 1 -1 2 29.41 2.75 3.0366 1 0 2 30.34 5.35 2.9463 1 -2 2 31.31 58.23 2.8565 1 -3 1 32.31 76.68 2.7706 1 3 0 32.83 49.48 2.7281 1 1 2 33.21 18.21 2.6974 0 2 2 33.44 12.26 2.6798 0 -2 3 33.59 7.29 2.6682 0 -4 1 34.49 45.27 2.6005 1 -3 2 34.58 7.75 2.5937 0 0 3 35.49 5.65 2.5297 0 4 0 35.65 16.58 2.5181 0 -4 2 37.01 9.30 2.4288 2 0 0 37.18 36.52 2.4181 1 3 1 37.80 29.81 2.3798 1 -1 3 38.10 11.94 2.3618 2 1 0 38.16 16.50 2.3582 1 2 2 38.36 19.35 2.3464 1 -2 3 38.49 21.53 2.3386 1 -4 1 38.84 3.49 2.3185 2 0 1 39.02 1.37 2.3081 2 -1 1 40.74 4.75 2.2147 2 1 1 41.17 5.49 2.1927 0 -4 3 42.90 10.75 2.1080 1 1 3 43.32 2.17 2.0888 2 -1 2 44.50 6.44 2.0360 2 2 1 45.31 1.16 2.0012 2 -3 1 46.70 2.32 1.9452 0 0 4 47.40 4.10 1.9180 1 -5 2 48.02 3.56 1.8947 1 2 3 48.52 7.97 1.8761 1 -1 4 48.74 4.45 1.8682 1 5 0 49.17 2.33 1.8528 0 -4 4 49.74 4.77 1.8330 1 -3 4 50.57 50.42 1.8049 2 2 2 50.73 47.18 1.7996 2 -2 3 50.84 38.78 1.7961 2 -4 1 51.19 4.92 1.7845 1 -5 3 51.55 4.23 1.7729 2 0 3 51.68 1.42 1.7688 0 -6 1 52.21 7.43 1.7520 2 4 0 52.33 8.09 1.7482 2 -4 2 53.72 9.22 1.7064 1 5 1 54.16 6.98 1.6934 1 1 4 54.40 11.97 1.6865 0 6 0 54.41 10.16 1.6864 1 3 3 54.67 5.21 1.6787 0 -6 3 55.76 1.01 1.6485 0 2 4 56.03 3.29 1.6413 0 -2 5 56.54 7.34 1.6276 2 -4 3 57.50 8.62 1.6028 1 -5 4 57.65 1.65 1.5989 3 1 0 58.33 5.92 1.5819 3 -1 1 58.51 7.66 1.5775 0 4 3 58.97 2.84 1.5663 0 -4 5 59.26 1.16 1.5594 2 -1 4 59.39 28.57 1.5562 0 0 5 59.45 1.96 1.5548 2 5 0 59.61 4.43 1.5509 3 1 1 59.68 19.26 1.5494 0 6 1 59.99 1.05 1.5422 3 2 0 60.11 20.37 1.5394 0 -6 4 60.11 15.50 1.5393 1 -3 5 61.00 1.15 1.5190 1 5 2 61.03 1.51 1.5183 2 0 4 61.59 5.66 1.5057 3 -1 2 62.61 1.41 1.4838 3 -2 2 63.17 4.59 1.4719 3 -3 1 63.76 5.17 1.4597 3 3 0 64.07 3.67 1.4534 3 1 2 64.11 18.86 1.4526 1 -7 2 64.63 1.33 1.4420 1 -7 1 65.09 5.31 1.4331 3 -3 2 65.43 4.55 1.4264 1 3 4 66.81 3.37 1.4002 3 3 1 67.15 2.48 1.3940 0 6 2 67.22 3.80 1.3927 3 -1 3 67.46 6.98 1.3883 3 2 2 67.60 6.08 1.3859 3 -2 3 67.63 4.17 1.3853 2 6 0 67.69 3.55 1.3843 3 -4 1 67.71 2.56 1.3839 0 -6 5 68.49 1.40 1.3700 0 2 5 68.84 1.49 1.3638 3 4 0 68.95 1.93 1.3620 3 -4 2 70.20 4.89 1.3407 1 5 3 70.25 1.08 1.3399 0 -4 6 71.28 2.04 1.3230 2 4 3 71.70 1.11 1.3163 2 -4 5 71.87 2.36 1.3136 1 -3 6 72.08 4.01 1.3103 2 0 5 72.34 2.08 1.3062 2 6 1 72.73 1.64 1.3002 2 -6 4 75.64 1.51 1.2573 2 1 5 76.94 1.52 1.2393 1 -7 5 77.07 2.12 1.2375 3 -5 3 77.86 3.20 1.2269 1 3 5 78.81 6.91 1.2144 4 0 0 79.12 3.84 1.2105 3 5 1 79.48 3.56 1.2058 3 1 4 79.68 2.23 1.2033 3 3 3 79.76 1.48 1.2024 2 -6 5 81.66 5.02 1.1791 2 4 4 81.79 1.22 1.1776 2 7 1 82.16 5.05 1.1732 2 -4 6 82.28 3.46 1.1718 3 -5 4 82.49 2.67 1.1693 2 -8 2 83.53 1.39 1.1574 2 -8 1 83.72 1.78 1.1552 2 -8 3 84.53 4.60 1.1463 3 -3 5 85.14 1.73 1.1396 1 -3 7 85.30 1.34 1.1378 3 5 2 85.57 1.42 1.1350 1 -7 6 86.04 2.04 1.1299 3 4 3 87.21 1.23 1.1178 2 -8 4 87.52 5.83 1.1146 1 -1 7 87.66 1.46 1.1132 1 -9 4 88.07 5.97 1.1091 3 -7 2 88.24 3.40 1.1074 4 2 2 88.36 3.21 1.1061 4 -2 3 88.45 2.78 1.1053 4 -4 1 88.88 1.43 1.1010 2 -6 6 89.26 1.72 1.0973 3 3 4 89.46 6.06 1.0954 1 9 0 89.86 5.34 1.0916 1 7 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.