Wairakite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061075 Takeuchi Y, Mazzi F, Haga N, Galli E American Mineralogist 64 (1979) 993-1001 The crystal structure of wairakite _database_code_amcsd 0000740 CELL PARAMETERS: 13.6850 13.6330 13.5400 90.000 89.993 90.000 SPACE GROUP: I2/a ATOM X Y Z OCCUPANCY ISO(B) Na 0.13180 0.99970 0.25610 0.042 3.700 Na 0.25000 0.12030 0.00000 0.034 2.200 Na 0.75000 0.37630 0.00000 0.041 3.900 Ca 0.01150 0.24740 0.11600 0.899 1.790 Na 0.01150 0.24740 0.11600 0.059 1.790 Si 0.11220 0.15800 0.41750 0.930 0.480 Al 0.11220 0.15800 0.41750 0.070 0.480 Si 0.87140 0.33810 0.40560 0.950 0.540 Al 0.87140 0.33810 0.40560 0.050 0.540 Si 0.42210 0.13100 0.15990 0.950 0.520 Al 0.42210 0.13100 0.15990 0.050 0.520 Si 0.59710 0.37280 0.16820 0.950 0.610 Al 0.59710 0.37280 0.16820 0.050 0.610 Si 0.17530 0.41120 0.13700 0.160 0.540 Al 0.17530 0.41120 0.13700 0.840 0.540 Si 0.84740 0.08560 0.11760 0.160 0.530 Al 0.84740 0.08560 0.11760 0.840 0.530 O 0.10990 0.34840 0.22740 1.000 1.250 O 0.90950 0.14640 0.21390 1.000 1.200 O 0.38340 0.13760 0.46600 1.000 1.160 O 0.59830 0.35010 0.47910 1.000 1.020 O 0.20290 0.11650 0.35750 1.000 1.540 O 0.77630 0.39990 0.37960 1.000 1.450 O 0.12820 0.46260 0.38630 1.000 1.410 O 0.83550 0.03570 0.35480 1.000 1.340 O 0.39760 0.22430 0.08910 1.000 1.530 O 0.64440 0.27800 0.11440 1.000 1.550 O 0.48680 0.38960 0.12800 1.000 1.650 O 0.54050 0.12180 0.16390 1.000 1.460 Wa 0.13440 0.12640 0.13480 1.000 5.040 Wa 0.88580 0.37030 0.11690 1.000 4.120 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 6.736712775 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.94 24.68 6.8425 2 0 0 12.99 22.56 6.8165 0 2 0 15.90 35.26 5.5736 2 1 1 15.90 28.94 5.5731 -2 1 1 15.93 34.19 5.5629 1 2 1 15.93 35.12 5.5627 -1 2 1 15.99 8.84 5.5439 1 1 2 15.99 7.14 5.5435 -1 1 2 18.37 36.15 4.8292 2 2 0 18.47 4.68 4.8035 0 2 2 24.42 8.50 3.6455 3 1 2 24.42 1.60 3.6451 -3 1 2 24.47 7.24 3.6375 1 3 2 24.47 4.91 3.6373 -1 3 2 24.51 2.76 3.6316 2 1 3 26.04 54.61 3.4213 4 0 0 26.15 61.87 3.4083 0 4 0 26.33 100.00 3.3850 0 0 4 27.71 1.28 3.2194 3 3 0 29.25 4.93 3.0533 -4 0 2 29.34 1.92 3.0442 0 4 2 29.44 1.67 3.0342 2 0 4 29.44 2.47 3.0339 -2 0 4 30.75 19.92 2.9075 3 3 2 30.75 24.99 2.9073 -3 3 2 30.80 12.72 2.9030 3 2 3 30.80 18.55 2.9027 -3 2 3 30.83 18.08 2.9005 2 3 3 30.83 13.09 2.9003 -2 3 3 32.18 1.24 2.7813 -2 4 2 32.30 6.22 2.7720 2 2 4 32.30 3.52 2.7717 -2 2 4 33.45 5.47 2.6793 4 3 1 33.45 2.28 2.6791 -4 3 1 33.48 1.91 2.6765 3 4 1 33.48 2.63 2.6764 -3 4 1 33.52 1.01 2.6737 4 1 3 33.52 1.76 2.6734 -4 1 3 33.59 1.60 2.6677 1 4 3 33.59 1.18 2.6676 -1 4 3 33.62 1.54 2.6660 3 1 4 33.62 3.55 2.6657 -3 1 4 33.66 2.09 2.6628 1 3 4 33.66 1.94 2.6627 -1 3 4 36.00 6.34 2.4947 5 1 2 36.00 3.40 2.4945 -5 1 2 36.11 5.58 2.4871 1 5 2 36.12 3.80 2.4870 -1 5 2 36.28 4.15 2.4760 -2 1 5 36.30 1.11 2.4751 -1 2 5 37.24 17.34 2.4146 4 4 0 37.37 1.65 2.4064 4 0 4 37.44 3.50 2.4017 0 4 4 38.39 1.17 2.3446 5 3 0 39.73 2.36 2.2689 -4 2 4 39.77 1.97 2.2662 2 4 4 40.66 1.71 2.2192 6 1 1 40.72 2.32 2.2156 5 3 2 40.73 2.35 2.2154 -5 3 2 40.79 2.09 2.2120 3 5 2 40.80 1.91 2.2119 -3 5 2 40.80 1.71 2.2114 1 6 1 40.81 1.44 2.2114 -1 6 1 40.96 1.71 2.2035 -3 2 5 40.98 1.65 2.2025 2 3 5 42.18 2.47 2.1423 0 2 6 43.02 3.39 2.1027 -5 1 4 43.11 1.53 2.0982 4 1 5 45.32 2.57 2.0009 3 1 6 45.36 1.40 1.9995 1 3 6 47.16 1.48 1.9273 -5 3 4 48.00 4.55 1.8955 6 4 0 48.07 5.94 1.8928 4 6 0 48.10 4.13 1.8916 6 0 4 48.11 1.10 1.8914 -6 0 4 48.24 5.51 1.8866 0 6 4 48.37 2.64 1.8816 0 4 6 48.95 1.93 1.8606 -7 1 2 49.03 1.64 1.8579 6 3 3 49.04 2.17 1.8577 -6 3 3 49.13 1.02 1.8544 -1 7 2 49.13 1.77 1.8543 3 6 3 49.13 2.51 1.8542 -3 6 3 49.31 2.96 1.8480 3 3 6 49.32 3.81 1.8478 -3 3 6 49.42 1.32 1.8443 2 1 7 50.29 1.60 1.8142 -2 4 6 52.76 5.59 1.7349 7 2 3 52.77 1.89 1.7348 -7 2 3 52.87 1.74 1.7316 -3 7 2 52.92 4.90 1.7301 2 7 3 52.92 3.94 1.7301 -2 7 3 53.02 2.06 1.7272 5 1 6 53.10 1.63 1.7246 1 5 6 53.10 1.11 1.7246 -1 5 6 53.16 1.52 1.7230 3 2 7 53.16 5.41 1.7229 -3 2 7 53.17 3.51 1.7225 2 3 7 53.18 2.42 1.7224 -2 3 7 53.57 2.33 1.7106 8 0 0 53.79 4.06 1.7041 0 8 0 54.19 3.00 1.6925 0 0 8 54.54 1.90 1.6827 -7 4 1 54.63 1.30 1.6801 7 1 4 54.65 2.11 1.6795 4 7 1 54.79 1.48 1.6754 -1 7 4 55.00 1.28 1.6697 1 4 7 55.37 1.33 1.6592 8 2 0 55.40 2.28 1.6585 -8 0 2 55.58 1.96 1.6536 2 8 0 57.16 1.07 1.6114 -8 2 2 57.23 3.97 1.6097 6 6 0 57.72 1.26 1.5973 2 2 8 58.01 1.77 1.5899 8 3 1 58.06 1.21 1.5886 -8 1 3 58.19 1.10 1.5854 3 8 1 58.26 1.42 1.5836 1 8 3 58.56 1.05 1.5762 3 1 8 59.92 1.01 1.5438 -7 2 5 60.86 1.21 1.5221 0 8 4 62.32 1.25 1.4899 8 2 4 63.31 1.29 1.4689 -7 1 6 63.46 1.35 1.4659 -1 7 6 63.70 1.69 1.4609 -2 1 9 66.27 1.12 1.4103 -9 3 2 66.39 1.21 1.4080 7 6 3 66.44 1.13 1.4072 -6 7 3 66.49 1.70 1.4062 3 9 2 66.49 1.13 1.4062 -3 9 2 66.65 1.06 1.4032 6 3 7 66.74 1.15 1.4016 -3 6 7 68.88 1.24 1.3631 -8 0 6 69.11 1.57 1.3592 6 0 8 69.22 1.46 1.3573 0 6 8 69.36 2.25 1.3548 10 1 1 69.53 1.56 1.3520 7 7 2 69.53 2.37 1.3519 -7 7 2 69.77 2.05 1.3479 7 2 7 69.78 1.11 1.3478 -7 2 7 69.91 2.41 1.3456 2 7 7 69.91 1.86 1.3456 -2 7 7 70.19 3.68 1.3409 -1 1 10 72.46 1.24 1.3043 10 3 1 72.51 1.35 1.3036 -10 1 3 72.73 1.15 1.3002 -3 10 1 74.10 1.58 1.2795 8 7 1 74.14 2.00 1.2788 -7 8 1 74.36 1.14 1.2757 -8 1 7 74.53 2.00 1.2731 1 8 7 75.56 1.29 1.2584 -10 3 3 78.52 1.15 1.2181 10 5 1 78.64 1.01 1.2166 10 1 5 78.96 1.12 1.2125 3 9 6 79.25 1.10 1.2088 -5 1 10 88.10 1.16 1.1088 5 5 10 88.11 1.35 1.1087 -5 5 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.