Aenigmatite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R061089 Cannillo E, Mazzi F, Fang J H, Robinson P D, Ohya Y American Mineralogist 56 (1971) 427-446 The crystal structure of aenigmatite sample CM CELL PARAMETERS: 10.4020 10.8300 8.9210 104.990 96.800 125.430 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.50000 1.000 0.890 Fe 0.00000 0.50000 0.00000 1.000 0.850 Fe 0.31930 0.85130 0.17790 1.000 0.910 Fe 0.76700 0.82030 0.15170 1.000 0.680 Fe 0.09520 0.93820 0.05220 1.000 0.980 Fe 0.59620 0.94350 0.06620 1.000 0.820 Ti 0.99700 0.74280 0.25650 1.000 0.620 Na 0.20920 0.62890 0.38930 1.000 1.330 Na 0.66270 0.61270 0.37330 1.000 1.420 Si 0.47980 0.23330 0.33110 1.000 0.820 Si 0.98790 0.23630 0.34560 1.000 0.680 Si 0.79250 0.34350 0.24240 1.000 0.840 Si 0.27820 0.33640 0.22570 1.000 0.860 Si 0.64780 0.94480 0.44500 1.000 0.760 Si 0.35250 0.55730 0.05010 1.000 0.780 O 0.36000 0.06840 0.16300 1.000 1.020 O 0.86400 0.06880 0.18000 1.000 1.410 O 0.54880 0.95350 0.29570 1.000 1.200 O 0.00870 0.92330 0.26480 1.000 1.190 O 0.23640 0.87510 0.39510 1.000 1.190 O 0.75230 0.88210 0.39120 1.000 1.100 O 0.49670 0.19470 0.49650 1.000 1.000 O 0.96030 0.77560 0.48430 1.000 0.980 O 0.90690 0.33000 0.37170 1.000 1.440 O 0.40910 0.34080 0.35390 1.000 0.750 O 0.67100 0.17730 0.07490 1.000 1.440 O 0.15650 0.16940 0.06460 1.000 1.020 O 0.51970 0.70940 0.03650 1.000 1.040 O 0.06710 0.73340 0.07760 1.000 0.780 O 0.24530 0.60980 0.11520 1.000 1.510 O 0.75720 0.60220 0.12300 1.000 1.390 O 0.40400 0.49950 0.18820 1.000 1.010 O 0.93700 0.51640 0.22690 1.000 1.150 O 0.17080 0.36610 0.32710 1.000 0.910 O 0.67490 0.36400 0.34220 1.000 0.930 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 7.040388624 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.92 100.00 8.1011 0 0 1 10.96 95.81 8.0703 0 1 0 11.10 22.90 7.9680 1 0 0 11.94 11.18 7.4091 0 -1 1 13.93 12.53 6.3577 1 -1 1 18.39 17.70 4.8244 0 1 1 18.44 12.04 4.8116 -1 -1 1 20.16 7.14 4.4042 0 -1 2 20.23 7.77 4.3894 0 -2 1 21.19 15.39 4.1933 2 -2 1 21.23 16.23 4.1844 -2 0 1 23.31 1.00 3.8169 1 -1 2 23.57 11.03 3.7753 1 -2 2 24.02 30.59 3.7046 0 -2 2 25.46 3.19 3.4989 2 -3 1 25.46 2.70 3.4986 -2 0 2 25.54 9.76 3.4875 -2 1 2 25.58 9.04 3.4827 -2 3 0 25.89 2.25 3.4416 -3 2 0 26.60 1.14 3.3507 1 1 1 27.29 2.61 3.2675 -3 1 1 27.91 1.08 3.1972 1 0 2 28.37 46.69 3.1458 0 1 2 28.42 49.20 3.1403 0 2 1 29.22 5.32 3.0561 -1 -2 2 29.82 1.72 2.9961 2 -3 2 29.85 2.87 2.9930 3 -3 1 29.89 1.58 2.9896 -2 -1 2 30.10 6.22 2.9689 -2 2 2 30.13 5.65 2.9659 -2 3 1 30.36 28.39 2.9442 0 -1 3 30.48 27.19 2.9323 0 -3 1 30.54 1.90 2.9267 1 2 0 30.61 7.42 2.9207 2 -1 2 30.70 7.15 2.9119 2 1 0 31.31 17.75 2.8572 -3 3 1 31.88 14.79 2.8071 -1 2 2 32.47 12.62 2.7577 -3 2 2 32.57 29.70 2.7494 3 -1 1 33.08 15.37 2.7080 -1 3 1 33.13 63.37 2.7041 -2 0 3 33.18 63.74 2.6997 2 -4 1 33.45 3.61 2.6791 -3 0 2 33.75 18.58 2.6560 3 0 0 33.90 1.87 2.6443 1 -1 3 34.70 2.27 2.5850 -2 1 3 34.74 8.29 2.5826 -3 4 0 34.78 2.70 2.5791 -2 4 0 34.98 4.83 2.5648 1 -3 3 35.07 5.10 2.5590 -4 3 0 35.08 5.07 2.5579 -4 2 1 35.21 9.92 2.5492 -1 1 3 35.28 43.52 2.5437 2 -4 2 35.29 43.99 2.5435 -2 -1 3 35.35 55.74 2.5392 -4 2 0 35.84 9.77 2.5058 3 -2 2 36.25 2.48 2.4783 -4 3 1 36.38 2.85 2.4697 0 -3 3 36.64 6.93 2.4529 2 0 2 36.69 7.14 2.4494 2 1 1 37.24 26.44 2.4146 2 -2 3 37.25 2.35 2.4141 2 -3 3 37.28 10.71 2.4122 0 2 2 37.38 2.78 2.4058 -2 -2 2 37.40 24.79 2.4046 -2 -2 1 37.41 2.45 2.4037 4 -3 1 37.47 2.31 2.4003 -4 1 1 37.66 1.53 2.3886 3 -4 2 37.84 7.46 2.3774 -3 1 3 38.28 1.23 2.3514 -1 -3 1 38.30 3.55 2.3503 -4 4 0 38.30 2.53 2.3502 -4 2 2 38.43 5.45 2.3424 -1 4 0 39.02 3.76 2.3084 -3 -1 1 39.04 11.06 2.3073 4 -2 1 39.08 11.25 2.3051 -4 1 0 40.69 3.74 2.2173 -4 3 2 40.70 3.46 2.2167 -4 4 1 40.98 3.84 2.2021 0 -2 4 41.11 2.83 2.1959 -1 -3 3 41.13 4.25 2.1947 0 -4 2 41.34 2.05 2.1840 0 -1 4 41.52 1.98 2.1749 0 -4 1 41.77 3.91 2.1627 3 -5 1 42.12 4.87 2.1452 -1 0 4 42.54 1.81 2.1251 -3 -1 3 42.63 47.88 2.1210 -2 0 4 42.66 1.98 2.1192 3 -3 3 42.74 47.88 2.1156 2 -5 1 43.15 5.53 2.0966 4 -4 2 43.17 1.77 2.0955 -2 -1 4 43.24 1.67 2.0924 2 -5 2 43.24 4.43 2.0922 -4 0 2 43.72 42.78 2.0703 4 -1 1 43.74 1.72 2.0695 0 -3 4 43.82 1.87 2.0659 0 -4 3 45.11 14.12 2.0098 -2 1 4 45.24 14.43 2.0042 -2 5 0 45.45 2.45 1.9958 4 -2 2 45.54 3.09 1.9920 4 0 0 45.96 15.73 1.9746 -4 4 2 46.04 2.32 1.9715 -5 2 0 46.18 2.21 1.9657 -3 0 4 46.46 1.30 1.9546 4 -5 2 46.51 4.41 1.9527 2 -3 4 46.71 4.96 1.9448 -2 -3 2 46.72 2.07 1.9441 1 -5 1 46.86 1.07 1.9386 3 0 2 47.23 1.05 1.9245 -3 -2 2 47.64 3.69 1.9088 -4 3 3 47.65 4.90 1.9084 2 -2 4 47.68 3.70 1.9073 -4 5 1 47.87 3.85 1.9003 -2 -3 1 48.97 1.10 1.8601 5 -5 1 50.11 1.62 1.8203 1 0 4 50.27 3.18 1.8151 -2 2 4 50.39 3.49 1.8109 -2 5 1 50.74 3.37 1.7992 4 -1 2 50.79 3.40 1.7975 4 0 1 51.20 2.16 1.7843 3 -6 2 51.50 3.21 1.7745 2 -1 4 51.70 3.02 1.7680 2 3 0 51.88 1.19 1.7625 3 2 0 51.93 1.51 1.7609 3 -4 4 52.23 1.84 1.7515 -5 1 3 52.35 1.13 1.7476 5 -3 2 52.55 3.97 1.7414 2 -5 4 52.64 4.18 1.7389 -2 -3 4 52.69 3.30 1.7372 -2 -1 5 52.83 3.11 1.7330 2 -6 2 52.87 1.76 1.7316 0 -3 5 52.95 3.20 1.7293 0 -1 5 53.03 1.52 1.7268 0 -5 3 53.19 3.09 1.7221 0 -5 1 53.23 1.13 1.7208 -6 4 0 53.47 1.31 1.7135 1 4 0 54.19 2.18 1.6925 -5 0 2 54.74 2.04 1.6770 2 1 3 54.77 3.01 1.6760 3 -2 4 54.79 1.98 1.6753 2 2 2 54.87 1.59 1.6733 -6 5 0 54.89 1.68 1.6727 -6 3 2 56.00 3.31 1.6420 -6 5 1 56.00 3.45 1.6420 -6 4 2 56.42 11.30 1.6309 -2 1 5 56.51 1.44 1.6285 -3 -1 5 56.61 11.70 1.6260 -2 6 0 56.68 11.61 1.6241 0 -4 5 56.76 11.39 1.6219 0 -5 4 57.02 1.32 1.6152 1 -6 2 57.29 8.90 1.6081 0 3 3 57.46 1.78 1.6039 -3 -3 3 57.79 2.22 1.5955 5 -5 3 57.86 1.09 1.5936 5 0 0 58.16 10.74 1.5862 4 0 2 58.72 2.38 1.5724 -3 -3 1 59.29 10.65 1.5586 6 -6 1 59.33 10.41 1.5576 -6 2 3 59.89 2.11 1.5443 5 -3 3 60.04 1.71 1.5410 6 -5 2 60.15 1.41 1.5383 -6 1 2 60.45 1.22 1.5314 6 -4 2 60.57 1.10 1.5288 -6 1 1 61.20 24.05 1.5144 -4 5 3 61.84 3.54 1.5002 -2 2 5 61.94 4.88 1.4981 4 -6 4 62.01 22.05 1.4965 6 -6 2 62.02 3.31 1.4964 -2 6 1 62.09 4.63 1.4948 -4 -2 4 62.11 21.96 1.4944 -6 1 3 62.35 1.29 1.4893 3 -7 3 62.54 1.75 1.4851 -1 -2 6 62.57 2.83 1.4845 -4 4 4 62.64 2.54 1.4830 -4 6 2 62.70 20.04 1.4818 0 -5 5 62.71 1.55 1.4815 3 -3 5 62.91 2.32 1.4774 -5 -1 1 62.95 1.54 1.4764 3 -5 5 63.30 2.42 1.4691 -7 4 0 63.31 25.20 1.4689 2 -1 5 63.35 4.64 1.4681 0 -3 6 63.58 26.04 1.4633 2 4 0 63.59 4.83 1.4631 0 -6 3 64.02 1.88 1.4543 -7 3 1 64.58 1.16 1.4431 6 -7 1 65.00 2.92 1.4347 3 1 3 65.15 1.43 1.4319 -6 3 4 65.18 1.45 1.4313 -6 7 0 65.75 1.64 1.4203 3 2 2 66.12 1.54 1.4132 5 -4 4 66.26 1.46 1.4105 6 -7 2 66.32 1.46 1.4094 -6 1 4 67.29 2.99 1.3914 6 -4 3 67.47 2.76 1.3882 -6 0 1 68.32 1.59 1.3730 0 3 4 68.38 1.57 1.3719 0 4 3 68.42 1.36 1.3712 -3 -2 6 68.91 1.17 1.3627 1 -7 3 69.30 1.67 1.3559 -3 -4 4 69.71 3.84 1.3489 2 0 5 69.80 4.52 1.3475 4 -6 5 69.95 3.62 1.3449 2 4 1 70.03 3.64 1.3436 -4 -3 4 70.10 2.62 1.3425 -7 6 2 70.15 1.05 1.3416 6 -7 3 70.25 1.31 1.3400 7 -7 1 70.27 1.27 1.3395 -6 0 4 70.39 1.34 1.3376 -5 -2 2 70.63 4.74 1.3335 -4 5 4 70.68 4.82 1.3329 -4 6 3 70.75 1.22 1.3317 -7 5 3 70.99 4.50 1.3277 -4 -1 6 72.03 1.36 1.3110 -1 4 4 72.74 1.91 1.3000 -1 5 3 73.23 3.20 1.2925 -6 3 5 73.56 1.08 1.2876 -7 2 4 73.92 1.25 1.2822 -1 3 5 73.99 3.63 1.2811 4 -7 5 74.09 1.01 1.2796 -2 -5 5 74.16 3.81 1.2786 -4 -3 5 75.10 1.63 1.2650 0 -3 7 75.43 1.35 1.2603 0 -7 3 75.56 1.36 1.2584 3 -6 6 75.95 1.04 1.2529 6 -4 4 77.26 1.30 1.2349 0 -6 6 78.31 4.51 1.2209 4 -5 6 78.68 4.57 1.2161 -4 -4 3 79.46 4.33 1.2061 0 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.