Macfallite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060391 Moore P B, Shen J, Araki T American Mineralogist 70 (1985) 171-181 Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal structures of ruizite, macfallite and orientite CELL PARAMETERS: 10.2000 6.0850 8.9660 90.000 110.910 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.00000 0.00000 0.610 1.800 Al 0.00000 0.00000 0.00000 0.390 1.800 Mn 0.50000 0.00000 0.00000 1.000 2.360 Mn 0.00000 0.00000 0.50000 1.000 2.290 Ca 0.68170 0.25000 0.79540 1.000 2.850 Ca 0.31280 0.25000 0.66870 1.000 2.930 Si 0.81070 0.25000 0.19050 1.000 1.790 O 0.65190 0.25000 0.05600 1.000 1.980 O 0.90450 0.25000 0.07780 1.000 2.630 O 0.83870 0.03320 0.30600 1.000 2.250 Si 0.19560 0.25000 0.29290 1.000 1.760 O 0.12340 0.25000 0.42790 1.000 2.170 O 0.36480 0.25000 0.39860 1.000 2.100 O 0.16350 0.02850 0.18580 1.000 2.210 Si 0.50290 0.25000 0.33770 1.000 1.820 O 0.63940 0.25000 0.50730 1.000 1.990 O 0.50100 0.02190 0.24260 1.000 2.090 OH 0.37950 0.25000 0.93940 1.000 2.200 OH 0.93240 0.25000 0.58600 1.000 2.160 OH 0.06490 0.25000 0.90360 1.000 2.560 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 6.934445338 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.28 6.52 9.5282 1 0 0 10.56 12.88 8.3755 0 0 1 11.31 29.84 7.8265 -1 0 1 16.40 16.32 5.4062 1 0 1 17.83 6.98 4.9736 -2 0 1 18.02 8.61 4.9229 0 1 1 18.47 44.90 4.8039 -1 1 1 18.62 56.00 4.7641 2 0 0 19.88 20.29 4.4656 -1 0 2 21.22 4.48 4.1878 0 0 2 21.99 6.88 4.0415 1 1 1 22.72 90.64 3.9132 -2 0 2 23.10 1.90 3.8509 -2 1 1 24.57 4.75 3.6225 2 0 1 24.73 6.81 3.6001 -1 1 2 25.83 2.35 3.4497 0 1 2 26.12 9.79 3.4115 1 0 2 26.22 8.40 3.3990 -3 0 1 27.09 5.07 3.2914 -2 1 2 28.58 12.58 3.1237 -3 0 2 28.68 1.71 3.1127 2 1 1 29.36 4.17 3.0425 0 2 0 29.97 24.68 2.9817 -1 0 3 30.03 3.29 2.9757 1 1 2 30.12 100.00 2.9675 -3 1 1 30.80 11.24 2.9026 -2 0 3 30.85 13.43 2.8983 1 2 0 31.28 11.24 2.8597 0 2 1 31.55 18.21 2.8358 -1 2 1 32.06 5.45 2.7918 0 0 3 32.21 1.57 2.7789 -3 1 2 33.14 58.01 2.7031 2 0 2 33.47 39.58 2.6775 -1 1 3 33.56 2.40 2.6705 3 0 1 33.81 12.60 2.6515 1 2 1 34.23 3.34 2.6198 -2 1 3 34.38 3.75 2.6088 -3 0 3 34.56 5.11 2.5954 -2 2 1 34.99 74.29 2.5642 2 2 0 35.71 19.12 2.5144 -1 2 2 36.12 4.91 2.4868 -4 0 2 36.37 1.95 2.4703 2 1 2 36.50 19.65 2.4615 0 2 2 36.63 3.59 2.4533 1 0 3 36.75 25.00 2.4454 3 1 1 37.44 48.62 2.4019 -2 2 2 37.51 12.18 2.3977 -3 1 3 37.77 5.12 2.3821 4 0 0 38.65 2.65 2.3298 2 2 1 39.61 6.00 2.2754 1 1 3 39.69 1.27 2.2707 1 2 2 39.76 6.36 2.2670 -3 2 1 40.40 15.00 2.2328 -2 0 4 40.68 7.59 2.2177 -1 0 4 41.08 7.59 2.1971 3 2 0 41.36 24.10 2.1831 3 0 2 41.43 23.90 2.1795 -3 2 2 42.38 1.63 2.1326 -3 0 4 42.82 4.10 2.1119 -4 1 3 43.16 1.01 2.0961 -2 1 4 43.21 11.04 2.0939 0 0 4 45.18 4.76 2.0070 3 2 1 45.63 3.24 1.9880 2 1 3 45.82 1.57 1.9805 -3 2 3 46.24 3.39 1.9635 -1 3 1 46.55 2.14 1.9509 -4 2 1 47.18 2.93 1.9263 -5 0 3 47.20 12.86 1.9255 -4 2 2 47.62 1.98 1.9098 1 2 3 47.68 5.29 1.9074 1 0 4 47.90 1.44 1.8991 1 3 1 48.54 22.82 1.8756 4 2 0 48.90 4.07 1.8627 -4 1 4 50.12 1.74 1.8200 1 1 4 50.38 1.22 1.8113 4 0 2 50.66 1.33 1.8021 3 0 3 50.72 3.92 1.8001 -2 2 4 50.96 1.03 1.7922 -1 2 4 51.83 1.40 1.7641 -3 0 5 52.11 5.54 1.7553 -5 0 4 52.39 2.21 1.7463 -3 2 4 52.54 6.75 1.7418 -3 3 1 52.94 1.32 1.7296 4 2 1 53.10 16.94 1.7249 0 2 4 53.74 1.93 1.7057 2 0 4 53.95 1.65 1.6995 -6 0 2 54.24 3.50 1.6911 -1 1 5 54.40 2.60 1.6865 -5 1 4 54.51 2.11 1.6833 -5 2 1 54.73 10.78 1.6771 -1 3 3 55.22 5.70 1.6635 5 1 1 55.87 49.24 1.6457 -4 2 4 55.99 2.16 1.6424 2 1 4 57.02 1.73 1.6152 3 3 1 57.02 2.52 1.6150 5 2 0 58.08 16.21 1.5880 6 0 0 59.10 2.42 1.5632 1 3 3 59.15 9.47 1.5618 -6 0 4 59.31 1.41 1.5582 4 0 3 59.33 1.06 1.5577 1 0 5 59.38 20.37 1.5564 4 2 2 60.09 1.17 1.5397 5 0 2 60.79 3.01 1.5237 -1 2 5 60.90 26.72 1.5213 0 4 0 61.69 1.93 1.5035 5 2 1 62.42 24.86 1.4879 2 2 4 62.61 13.26 1.4837 -6 2 2 63.93 1.06 1.4563 -7 0 2 64.17 4.93 1.4513 -4 0 6 64.28 2.07 1.4492 2 4 0 65.87 3.99 1.4179 -2 4 2 66.38 1.39 1.4082 -4 3 4 66.41 2.07 1.4078 6 2 0 67.05 2.75 1.3959 0 0 6 67.40 1.65 1.3895 -6 2 4 68.27 1.00 1.3738 5 2 2 69.35 2.21 1.3551 -1 4 3 69.56 4.99 1.3516 4 0 4 69.80 1.13 1.3474 -2 4 3 70.32 6.57 1.3388 -2 2 6 70.82 1.73 1.3306 5 1 3 70.88 2.78 1.3295 -1 3 5 71.11 7.22 1.3257 2 4 2 71.72 2.22 1.3160 5 3 1 71.80 5.31 1.3147 -1 2 6 72.46 1.90 1.3044 -6 0 6 72.89 1.31 1.2977 -4 4 2 73.92 1.33 1.2821 4 4 0 74.05 2.41 1.2803 -7 1 5 74.67 4.27 1.2712 -8 0 2 74.84 1.43 1.2688 0 2 6 75.64 3.00 1.2572 -2 4 4 76.29 2.88 1.2481 3 4 2 76.70 2.35 1.2425 7 2 0 77.57 1.93 1.2307 0 4 4 79.71 1.79 1.2029 -7 2 5 84.23 1.19 1.1496 -5 4 4 84.57 2.89 1.1458 -3 5 1 85.06 1.23 1.1405 -5 2 7 85.88 1.34 1.1316 5 3 3 88.07 2.75 1.1091 8 2 0 88.24 1.39 1.1074 3 5 1 88.97 1.92 1.1002 -7 3 5 89.14 4.83 1.0985 6 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.