Pachnolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070596 Hawthorne F C, Ferguson R B The Canadian Mineralogist 21 (1983) 561-566 The crystal structure of pachnolite CELL PARAMETERS: 12.1150 10.4160 15.7090 90.000 90.219 90.000 ALTERNATE SETTING FOR SPACE GROUP: F2/d ATOM X Y Z OCCUPANCY ISO(B) Al 0.34562 0.12590 0.37241 1.000 0.618 Ca 0.37500 0.17360 0.12500 1.000 0.716 Ca 0.37500 0.56940 0.12500 1.000 0.661 Na 0.62920 0.12740 -0.00400 1.000 1.661 F 0.05420 -0.00090 0.13960 1.000 1.214 F 0.25990 -0.00930 0.10140 1.000 1.293 F 0.31450 0.11380 0.26020 1.000 1.304 F 0.37920 0.14300 0.48520 1.000 1.327 F 0.19820 0.25050 0.10390 1.000 1.179 F -0.00920 0.25300 0.13410 1.000 1.461 O 0.39300 0.37530 0.03490 1.000 1.211 H 0.35100 0.37100 0.00000 1.000 1.000 H 0.46100 0.36000 0.02700 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 9 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 8.324051245 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.53 98.98 7.0635 -1 1 1 12.56 100.00 7.0494 1 1 1 20.46 4.66 4.3405 0 2 2 22.51 56.45 3.9491 2 2 0 22.64 48.96 3.9272 0 0 4 24.33 2.72 3.6586 3 1 1 27.31 2.64 3.2655 -1 3 1 27.32 5.00 3.2641 1 3 1 29.16 11.34 3.0621 -3 1 3 29.49 30.55 3.0287 4 0 0 30.60 4.90 2.9218 -1 1 5 30.65 8.83 2.9168 1 1 5 31.78 17.91 2.8159 -1 3 3 31.81 14.36 2.8132 1 3 3 32.10 41.87 2.7881 -2 2 4 32.19 27.58 2.7812 2 2 4 34.44 5.56 2.6040 0 4 0 34.53 1.32 2.5976 -3 3 1 36.20 3.20 2.4814 4 2 2 37.21 3.61 2.4165 -3 1 5 37.37 6.93 2.4066 -2 0 6 37.43 5.02 2.4028 -4 0 4 37.47 7.92 2.3999 2 0 6 37.57 1.03 2.3939 4 0 4 38.22 9.46 2.3545 -3 3 3 38.30 4.10 2.3498 3 3 3 38.48 8.46 2.3392 0 2 6 38.56 44.93 2.3351 -5 1 1 38.60 28.08 2.3325 5 1 1 39.35 2.54 2.2895 -2 4 2 39.37 12.81 2.2889 -1 3 5 39.39 6.60 2.2876 2 4 2 39.41 6.56 2.2865 1 3 5 41.61 37.14 2.1703 0 4 4 41.88 1.11 2.1573 1 1 7 41.93 7.94 2.1546 -5 1 3 42.05 2.57 2.1486 5 1 3 44.50 8.98 2.0359 -1 5 1 44.51 13.62 2.0356 1 5 1 44.86 3.78 2.0204 -3 3 5 44.98 10.50 2.0154 3 3 5 45.96 47.00 1.9745 4 4 0 46.23 38.13 1.9636 0 0 8 46.39 1.15 1.9574 -6 0 2 46.48 8.38 1.9538 6 0 2 47.56 3.07 1.9118 -1 5 3 47.58 2.34 1.9110 1 5 3 48.32 3.42 1.8836 5 1 5 48.98 3.91 1.8597 -5 3 3 49.09 9.65 1.8558 5 3 3 49.13 7.25 1.8544 -4 2 6 49.30 1.20 1.8483 4 2 6 49.57 2.89 1.8390 -3 5 1 49.59 1.75 1.8383 3 5 1 51.72 1.92 1.7674 -2 4 6 51.77 2.32 1.7659 -4 4 4 51.96 4.78 1.7600 -2 2 8 52.07 9.86 1.7565 2 2 8 52.39 1.38 1.7465 -3 5 3 52.45 1.13 1.7445 3 5 3 53.32 1.32 1.7181 1 5 5 53.74 3.21 1.7058 3 3 7 53.76 1.82 1.7052 -1 1 9 53.93 11.59 1.7000 -6 2 4 54.10 5.33 1.6953 6 2 4 54.10 3.65 1.6951 0 6 2 54.57 7.70 1.6817 -5 3 5 54.74 5.19 1.6769 5 3 5 55.69 1.77 1.6505 -4 0 8 55.90 6.00 1.6448 4 0 8 56.48 1.53 1.6293 -5 1 7 56.64 1.67 1.6250 -7 1 3 56.71 5.69 1.6232 5 1 7 58.73 2.38 1.5721 -5 5 1 58.91 2.18 1.5678 0 4 8 59.04 1.23 1.5646 -6 4 2 59.99 2.00 1.5420 -7 3 1 60.86 1.04 1.5220 -2 0 10 61.16 1.07 1.5153 -1 5 7 61.20 2.78 1.5144 8 0 0 61.67 1.27 1.5040 0 2 10 61.96 2.62 1.4977 7 1 5 62.47 6.81 1.4867 -7 3 3 62.80 4.10 1.4797 -4 6 2 62.85 1.46 1.4787 4 6 2 64.08 1.45 1.4531 3 3 9 65.28 1.05 1.4293 -3 5 7 65.68 1.09 1.4216 -1 7 3 65.70 1.61 1.4213 1 7 3 66.51 3.43 1.4058 -5 1 9 66.78 3.45 1.4008 5 1 9 67.15 8.00 1.3941 -4 4 8 67.31 2.58 1.3912 -7 3 5 67.34 3.30 1.3906 4 4 8 67.51 1.58 1.3874 7 3 5 69.02 1.09 1.3607 6 4 6 69.28 1.86 1.3563 7 1 7 69.67 3.56 1.3495 -3 7 3 69.73 1.16 1.3487 3 7 3 70.43 1.57 1.3368 -1 7 5 70.46 1.75 1.3363 1 7 5 70.84 1.16 1.3302 -1 5 9 70.89 3.21 1.3294 1 5 9 71.84 2.31 1.3140 -2 4 10 72.61 3.28 1.3020 0 8 0 74.30 1.08 1.2765 -3 7 5 74.39 1.72 1.2753 3 7 5 74.53 1.05 1.2732 -8 2 6 74.67 1.31 1.2711 -3 5 9 75.68 2.72 1.2567 -2 8 2 75.70 2.69 1.2564 2 8 2 75.87 1.08 1.2540 3 3 11 76.63 1.95 1.2435 -2 2 12 76.76 1.02 1.2417 2 2 12 79.84 1.00 1.2014 -8 0 8 80.11 1.03 1.1980 -10 0 2 80.22 1.09 1.1966 10 0 2 82.20 1.32 1.1727 -5 5 9 82.88 1.99 1.1648 0 6 10 84.67 2.47 1.1447 -4 8 4 84.70 4.48 1.1444 2 8 6 84.75 1.56 1.1438 4 8 4 86.23 2.62 1.1279 -9 5 1 86.28 2.08 1.1274 9 5 1 88.39 2.47 1.1059 -9 5 3 88.63 1.44 1.1036 -7 7 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.