Hilgardite-1A Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070427 Burns P C, Hawthorne F C Acta Crystallographica C50 (1994) 653-655 Refinement of the structure of hilgardite-1A Locality: Penobsquis potash deposit, Sussex, New Brunswick CELL PARAMETERS: 6.4640 6.5610 6.2960 61.599 118.720 105.840 SPACE GROUP: P1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.00000 1.000 0.695 Ca 0.45240 0.54840 0.10990 1.000 0.782 B 0.47410 0.87070 0.47130 1.000 0.371 B 0.33060 0.09090 0.60160 1.000 0.395 B 0.55150 0.02450 0.07130 1.000 0.490 B 0.88230 0.00300 0.48370 1.000 0.584 B 0.44760 0.42110 0.71380 1.000 0.568 O 0.44770 0.64240 0.67500 1.000 0.719 O 0.72210 0.96300 0.58490 1.000 0.632 O 0.42050 0.85250 0.22580 1.000 0.490 O 0.30810 0.02760 0.40280 1.000 0.521 O 0.10800 0.05180 0.63720 1.000 0.758 O 0.39460 0.34990 0.51940 1.000 0.687 O 0.51190 0.96520 0.86200 1.000 0.490 O 0.81050 0.01020 0.23800 1.000 0.726 O 0.48510 0.26340 0.97060 1.000 0.624 Cl 0.97960 0.47300 0.81210 1.000 1.224 Wa 0.88620 0.58130 0.22180 1.000 1.682 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 5.399952981 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.38 36.87 5.7618 0 1 0 15.66 31.50 5.6594 1 0 0 17.60 17.71 5.0402 0 0 1 17.74 3.09 4.9999 -1 1 1 18.04 1.30 4.9167 0 1 1 21.36 19.53 4.1589 -1 1 0 22.65 1.22 3.9261 1 1 0 27.87 15.61 3.2008 0 -1 1 28.04 34.21 3.1827 -1 2 1 28.17 9.79 3.1679 1 0 1 28.35 28.83 3.1479 -1 1 2 28.38 12.09 3.1453 -2 1 1 28.69 11.64 3.1114 -1 -1 1 28.74 2.01 3.1066 0 2 1 28.96 7.39 3.0835 1 1 1 29.09 21.05 3.0695 -2 0 1 31.04 100.00 2.8809 0 2 0 31.62 95.14 2.8297 2 0 0 32.35 14.29 2.7675 -1 0 2 32.45 28.65 2.7593 0 1 2 32.47 6.98 2.7575 -1 2 2 32.65 27.72 2.7427 -2 1 2 34.10 12.66 2.6293 -1 2 0 34.50 9.96 2.5998 -2 1 0 35.49 2.64 2.5297 -2 2 1 35.63 6.06 2.5201 0 0 2 35.78 6.67 2.5097 1 2 0 35.92 2.09 2.4999 -2 2 2 36.16 10.64 2.4840 2 1 0 36.55 5.15 2.4584 0 2 2 37.17 2.16 2.4186 1 2 1 37.23 4.94 2.4152 -2 -1 1 42.00 5.83 2.1512 0 -2 1 42.16 16.73 2.1433 -1 3 1 42.44 21.09 2.1298 -1 -1 2 42.63 4.32 2.1207 -1 3 2 42.63 31.47 2.1206 2 0 1 42.82 7.42 2.1119 1 1 2 42.86 1.54 2.1100 -3 1 1 42.93 2.26 2.1067 -1 -2 1 43.01 5.78 2.1030 0 3 1 43.14 10.45 2.0970 -3 1 2 43.52 4.32 2.0795 -2 2 0 43.54 4.51 2.0787 2 1 1 44.43 5.14 2.0389 -1 1 3 44.62 5.94 2.0308 -2 2 3 44.67 32.41 2.0284 -1 2 3 44.72 6.43 2.0264 -2 1 3 44.75 6.11 2.0252 0 -1 2 45.04 1.03 2.0130 1 0 2 45.09 6.58 2.0108 -2 3 2 45.43 18.35 1.9962 -3 2 2 46.25 6.11 1.9631 2 2 0 46.25 17.68 1.9629 -2 -1 2 46.28 9.69 1.9618 0 3 2 46.47 1.49 1.9542 1 2 2 46.68 14.93 1.9458 -3 0 2 47.17 1.88 1.9270 1 -2 1 47.33 5.09 1.9206 0 3 0 47.39 11.17 1.9185 -2 3 1 47.56 3.50 1.9120 2 -1 1 47.81 8.58 1.9026 -3 2 1 48.24 3.29 1.8865 3 0 0 49.21 5.39 1.8514 -1 3 0 49.68 15.83 1.8350 1 3 1 49.68 4.45 1.8350 -2 -2 1 49.80 4.51 1.8309 -1 0 3 49.96 5.76 1.8256 0 1 3 50.02 11.93 1.8235 2 2 1 50.10 5.65 1.8207 -2 3 3 50.13 5.41 1.8196 -3 -1 1 50.34 6.31 1.8126 -3 2 3 50.46 4.65 1.8085 -1 3 3 50.49 3.59 1.8076 0 2 3 51.09 1.43 1.7877 1 3 0 51.86 1.07 1.7631 3 1 0 52.54 13.94 1.7418 1 -1 2 52.98 3.22 1.7284 -3 3 2 55.08 3.69 1.6672 1 3 2 55.11 1.54 1.6666 -3 3 3 55.19 7.96 1.6642 -3 -1 2 55.98 1.53 1.6427 -1 -2 2 56.12 2.12 1.6389 0 3 3 56.32 1.03 1.6334 -2 3 0 56.71 2.32 1.6233 2 1 2 57.10 2.97 1.6131 -4 1 2 57.15 7.22 1.6117 2 -2 1 57.41 5.38 1.6051 -3 3 1 57.59 1.83 1.6004 0 -2 2 57.95 2.27 1.5915 0 -3 1 58.11 3.53 1.5873 -1 4 1 58.96 1.13 1.5665 3 0 1 58.97 1.36 1.5664 -1 -3 1 59.20 1.05 1.5607 -4 1 1 59.66 4.33 1.5498 -1 -1 3 59.73 1.01 1.5483 2 3 0 60.00 1.41 1.5417 2 2 2 60.10 1.88 1.5394 1 1 3 60.16 1.08 1.5382 3 2 0 60.16 3.59 1.5381 -4 0 1 60.45 1.29 1.5315 -2 -1 3 60.63 2.06 1.5273 -4 2 3 60.63 3.26 1.5272 -1 4 3 60.75 1.49 1.5245 2 3 1 60.85 1.08 1.5223 1 2 3 60.95 1.46 1.5200 -2 1 4 60.99 5.01 1.5192 -1 2 4 61.24 1.48 1.5136 -3 2 4 61.26 3.01 1.5131 -4 1 3 62.08 1.22 1.4951 -2 4 1 63.36 2.24 1.4680 -3 3 4 63.65 1.14 1.4619 -1 3 4 63.72 3.20 1.4606 0 -1 3 63.75 1.48 1.4599 -3 1 4 64.47 1.40 1.4452 -3 4 2 64.63 2.61 1.4422 -4 3 3 64.71 2.85 1.4404 0 4 0 64.78 1.11 1.4392 -2 -3 1 64.91 1.21 1.4365 -4 3 2 65.70 1.23 1.4213 -4 -1 1 66.00 2.50 1.4155 -1 4 0 66.03 2.37 1.4148 4 0 0 67.22 2.85 1.3927 -4 1 0 67.42 2.42 1.3891 -3 -2 2 67.57 1.02 1.3863 -3 3 0 67.71 2.20 1.3839 2 3 2 67.71 1.15 1.3838 -2 0 4 67.92 1.50 1.3801 -4 -1 2 68.08 1.11 1.3771 1 4 0 69.29 1.97 1.3561 4 1 0 69.36 1.34 1.3548 -1 0 4 70.22 1.19 1.3403 2 -3 1 70.49 1.95 1.3359 -3 4 1 70.62 1.08 1.3338 -3 0 4 70.66 1.75 1.3330 -1 4 4 70.98 1.42 1.3279 -4 3 1 71.04 1.03 1.3269 -4 1 4 72.16 1.76 1.3090 1 -1 3 72.18 1.01 1.3087 3 3 0 72.75 1.25 1.2999 -4 2 0 73.39 1.20 1.2901 -2 5 3 73.52 1.24 1.2881 -2 5 2 74.18 3.55 1.2783 -1 5 3 74.71 1.90 1.2706 2 2 3 75.18 1.39 1.2639 3 3 1 75.25 1.08 1.2628 -2 -3 2 75.29 2.08 1.2622 -4 -2 1 75.72 1.05 1.2562 -4 -1 3 75.72 4.09 1.2561 0 -4 1 75.81 1.35 1.2548 2 4 0 77.10 1.19 1.2370 2 0 3 77.22 1.54 1.2355 4 0 1 77.48 1.20 1.2319 -5 1 1 78.38 1.23 1.2200 -2 -1 4 78.57 1.61 1.2175 -5 0 1 78.67 1.13 1.2162 1 -3 2 78.78 1.20 1.2148 -2 5 4 78.94 4.58 1.2128 1 2 4 79.54 1.22 1.2051 3 -1 2 79.83 1.01 1.2015 2 3 3 81.56 1.29 1.1803 -1 5 4 82.28 1.34 1.1718 -4 3 0 82.32 2.45 1.1714 -2 -4 1 82.34 1.68 1.1710 -5 1 4 82.38 1.57 1.1706 1 5 1 82.79 1.18 1.1659 -3 -3 2 83.56 1.48 1.1571 3 3 2 83.81 1.75 1.1543 -5 -1 1 83.87 1.06 1.1536 -5 -1 2 86.41 3.35 1.1261 2 -4 1 88.58 1.30 1.1040 -4 -3 1 88.78 2.69 1.1020 1 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.