Tugtupite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R050562 Hassan I, Grundy H D The Canadian Mineralogist 29 (1991) 385-390 The crystal structure and thermal expansion of tugtupite, Na8[Al2Be2Si8O24]Cl2 CELL PARAMETERS: 8.6480 8.6480 8.8830 90.000 90.000 90.000 SPACE GROUP: I-4 ATOM X Y Z OCCUPANCY ISO(B) Al 0.00000 0.50000 0.75000 1.000 0.605 Be 0.00000 0.50000 0.25000 1.000 0.776 Si 0.01270 0.25330 0.49580 1.000 0.579 O 0.15040 0.13430 0.44170 1.000 0.974 O 0.34720 0.03850 0.64880 1.000 0.942 O 0.42560 0.14860 0.13770 1.000 0.950 Na 0.15630 0.19720 0.18180 1.000 1.487 Cl 0.00000 0.00000 0.00000 1.000 1.842 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 16.95372170 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.29 35.42 6.1965 1 0 1 14.48 5.14 6.1151 1 1 0 19.99 6.52 4.4415 0 0 2 20.54 1.72 4.3240 2 0 0 24.78 31.95 3.5936 1 1 2 25.11 46.31 3.5460 2 1 1 25.11 53.69 3.5460 1 2 1 29.21 1.69 3.0575 2 2 0 31.95 4.43 2.8013 1 0 3 32.66 4.80 2.7419 3 0 1 32.75 3.16 2.7347 3 1 0 35.65 18.18 2.5185 2 2 2 38.28 7.35 2.3511 2 1 3 38.28 3.02 2.3511 1 2 3 38.67 3.18 2.3287 1 3 2 38.67 2.80 2.3287 3 1 2 38.89 2.92 2.3156 3 2 1 38.89 6.15 2.3156 2 3 1 43.35 9.00 2.0874 1 1 4 43.83 12.16 2.0655 3 0 3 44.38 6.01 2.0413 4 1 1 44.38 6.71 2.0413 1 4 1 44.45 7.51 2.0384 3 3 0 46.73 4.45 1.9439 4 0 2 48.87 3.80 1.8638 3 2 3 50.81 1.94 1.7968 2 2 4 51.55 2.53 1.7730 4 2 2 53.54 1.79 1.7115 1 4 3 54.01 4.84 1.6977 4 3 1 57.05 1.29 1.6144 1 2 5 58.23 1.12 1.5844 1 5 2 58.40 1.34 1.5803 5 2 1 59.69 7.54 1.5491 4 0 4 60.57 2.85 1.5288 4 4 0 61.29 1.51 1.5124 3 0 5 62.15 1.26 1.4935 5 0 3 62.15 1.36 1.4935 3 4 3 62.76 1.65 1.4805 0 0 6 63.82 2.17 1.4584 4 2 4 63.82 2.07 1.4584 2 4 4 64.46 3.94 1.4455 4 4 2 64.67 1.68 1.4413 6 0 0 65.37 2.08 1.4276 3 2 5 65.37 2.14 1.4276 2 3 5 66.20 2.77 1.4116 2 5 3 66.46 2.78 1.4068 5 3 2 66.62 1.12 1.4039 6 1 1 69.32 1.26 1.3556 1 4 5 70.53 1.09 1.3352 5 4 1 70.70 1.39 1.3325 2 2 6 72.30 1.65 1.3068 6 2 2 72.62 1.25 1.3020 1 3 6 73.96 1.04 1.2816 1 6 3 74.35 1.13 1.2758 3 6 1 75.50 3.10 1.2592 4 4 4 79.49 1.65 1.2058 2 1 7 80.12 1.09 1.1979 3 3 6 80.65 1.14 1.1913 2 5 5 81.42 1.51 1.1820 3 6 3 81.66 1.73 1.1791 1 7 2 81.80 1.47 1.1774 7 2 1 87.97 1.67 1.1100 6 1 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.