Schorl Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060534 Bloodaxe E S, Hughes J M, Dyar M D, Grew E S, Guidotti C V American Mineralogist 84 (1999) 922-928 Linking structure and chemistry in the schorl-dravite series Sample 108749 CELL PARAMETERS: 15.9696 15.9696 7.2058 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.25000 0.100 1.660 Na 0.00000 0.00000 0.25000 0.711 1.660 K 0.00000 0.00000 0.25000 0.043 1.660 Al 0.27140 0.54280 0.32225 0.428 0.861 Mg 0.27140 0.54280 0.32225 0.136 0.861 Fe 0.27140 0.54280 0.32225 0.411 0.861 Ti 0.27140 0.54280 0.32225 0.016 0.861 V 0.27140 0.54280 0.32225 0.002 0.861 Li 0.27140 0.54280 0.32225 0.002 0.861 Zn 0.27140 0.54280 0.32225 0.002 0.861 Al 0.29802 0.26158 0.63386 0.927 0.365 Mg 0.29802 0.26158 0.63386 0.073 0.365 Si 0.19205 0.19007 0.02373 0.972 0.423 Al 0.19205 0.19007 0.02373 0.028 0.423 B 0.10995 0.21990 0.47660 1.000 0.577 O 0.00000 0.00000 0.79840 0.233 1.691 OH 0.00000 0.00000 0.79840 0.465 1.691 F 0.00000 0.00000 0.79840 0.302 1.691 O 0.06111 0.12222 0.50820 1.000 1.068 OH 0.26600 0.13300 0.53260 1.000 1.010 O 0.09313 0.18626 0.09400 1.000 0.887 O 0.18580 0.09290 0.11680 1.000 0.882 O 0.19696 0.18640 0.79840 1.000 0.729 O 0.28589 0.28604 0.10220 1.000 0.686 O 0.20956 0.27008 0.46320 1.000 0.719 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 8.229054347 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.86 38.77 6.3904 1 0 1 17.78 14.89 4.9893 0 2 1 19.25 13.20 4.6100 3 0 0 21.00 61.19 4.2312 2 1 1 22.27 75.01 3.9924 2 2 0 25.55 56.42 3.4865 0 1 2 26.32 7.32 3.3859 1 3 1 27.92 1.71 3.1952 2 0 2 28.64 1.11 3.1172 4 0 1 29.60 8.76 3.0180 4 1 0 30.13 61.03 2.9665 1 2 2 30.79 9.49 2.9038 3 2 1 34.14 4.97 2.6261 3 1 2 34.74 100.00 2.5823 0 5 1 36.00 1.82 2.4946 0 4 2 36.57 3.89 2.4570 2 4 1 37.44 7.66 2.4019 0 0 3 37.78 13.58 2.3811 2 3 2 38.33 15.17 2.3483 5 1 1 39.08 2.55 2.3050 6 0 0 40.74 1.65 2.2146 5 2 0 41.14 13.60 2.1940 5 0 2 41.65 12.49 2.1683 4 3 1 42.44 5.33 2.1301 0 3 3 42.44 6.13 2.1301 3 0 3 42.74 4.14 2.1156 4 2 2 44.00 12.19 2.0582 2 2 3 44.29 39.56 2.0450 1 5 2 44.77 8.54 2.0241 1 6 1 45.44 3.27 1.9962 4 4 0 47.27 27.38 1.9228 3 4 2 47.73 1.78 1.9054 3 5 1 48.43 7.01 1.8794 1 4 3 49.16 8.01 1.8534 6 2 1 49.78 1.57 1.8318 7 1 0 50.12 1.56 1.8201 6 1 2 51.13 1.31 1.7864 1 0 4 51.23 4.19 1.7832 3 3 3 52.49 2.31 1.7433 0 2 4 52.85 1.18 1.7324 5 3 2 54.18 3.18 1.6930 2 6 2 55.23 16.07 1.6631 0 6 3 55.23 4.88 1.6631 6 0 3 55.89 13.63 1.6450 2 7 1 57.70 3.75 1.5976 4 0 4 57.73 17.24 1.5970 5 5 0 58.04 3.00 1.5892 4 5 2 58.44 1.85 1.5793 8 1 1 58.96 1.49 1.5666 3 2 4 59.68 3.65 1.5493 4 6 1 60.22 4.08 1.5367 9 0 0 60.52 4.66 1.5298 7 2 2 60.91 1.56 1.5209 7 3 1 61.42 15.80 1.5095 0 5 4 61.45 3.69 1.5090 8 2 0 62.63 3.47 1.4833 2 4 4 62.95 1.31 1.4765 1 8 2 63.83 15.54 1.4583 5 1 4 63.91 3.48 1.4566 1 7 3 63.91 1.16 1.4566 7 1 3 64.14 5.63 1.4519 6 4 2 65.04 4.58 1.4341 7 4 0 65.07 3.93 1.4334 0 1 5 65.69 1.52 1.4213 1 9 1 65.69 6.81 1.4213 6 5 1 66.18 11.07 1.4120 4 3 4 66.27 1.44 1.4104 3 6 3 66.27 3.62 1.4104 6 3 3 68.02 1.56 1.3783 3 8 1 69.17 10.47 1.3582 10 0 1 69.94 3.52 1.3450 5 6 2 70.78 3.13 1.3312 3 5 4 70.80 3.78 1.3308 6 6 0 70.84 2.45 1.3302 0 4 5 70.86 4.94 1.3299 5 5 3 71.91 1.20 1.3131 6 2 4 71.93 9.61 1.3127 10 1 0 71.96 2.17 1.3121 2 3 5 72.20 2.44 1.3084 8 3 2 72.56 1.47 1.3028 5 7 1 73.32 1.79 1.2912 0 10 2 73.67 1.65 1.2858 8 4 1 74.16 3.86 1.2786 9 3 0 74.20 10.79 1.2781 5 0 5 74.22 2.46 1.2778 2 8 3 75.25 2.63 1.2628 5 4 4 76.99 3.81 1.2386 0 11 1 77.52 1.16 1.2313 7 4 3 77.74 1.62 1.2285 4 8 2 78.08 1.42 1.2239 2 10 1 78.59 2.25 1.2172 3 4 5 79.87 1.79 1.2010 0 0 6 80.77 1.14 1.1899 6 1 5 81.34 3.13 1.1829 11 1 1 83.11 1.31 1.1622 3 0 6 84.02 5.67 1.1519 10 1 3 85.30 1.08 1.1378 1 11 2 86.16 1.91 1.1286 9 3 3 87.40 1.03 1.1159 1 4 6 89.30 2.14 1.0970 10 0 4 89.54 1.21 1.0947 3 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.