Marialite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100112 Antao S M, Hassan I The Canadian Mineralogist 46 (2008) 1577-1591 Increase in Al-Si and Na-Ca disorder with temperature in scapolite Me32.9 Locality: Monmouth Township, Ontario, Canada Note: T = 25 C (HRPXRD) Note: 32.9% Meionite, 67.1% Marialite _database_code_amcsd 0006232 CELL PARAMETERS: 12.0570 12.0570 7.5810 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4_2/n ATOM X Y Z OCCUPANCY ISO(B) Ca 0.61580 0.53770 0.76160 0.310 2.416 Na 0.61580 0.53770 0.76160 0.690 2.416 Si 0.58960 0.65940 0.24720 1.000 0.616 Al 0.91030 0.16530 0.04820 0.870 0.655 Si 0.91030 0.16530 0.04820 0.130 0.655 Al 0.66360 0.08570 0.96000 0.020 0.829 Si 0.66360 0.08570 0.96000 0.980 0.829 O 0.70810 0.60150 0.25070 1.000 1.184 Cl 0.75000 0.75000 0.75000 0.760 5.243 C 0.75000 0.75000 0.75000 0.240 5.243 O 0.94300 0.12810 0.26390 1.000 1.603 O 0.60030 0.19310 0.04190 1.000 2.077 O 0.79530 0.09900 0.96670 1.000 1.729 O 0.51920 0.62040 0.08200 1.000 1.011 O 0.62280 0.97820 0.07430 1.000 1.871 O 0.76450 0.64050 0.73870 1.000 3.790 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 13.62268070 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.69 1.55 6.0285 2 0 0 20.84 3.64 4.2628 2 2 0 23.33 3.32 3.8128 1 3 0 23.33 31.79 3.8128 3 1 0 23.47 1.64 3.7905 0 0 2 25.08 18.36 3.5509 3 0 1 25.72 100.00 3.4636 1 1 2 29.19 51.14 3.0596 2 3 1 29.64 26.33 3.0143 4 0 0 31.48 2.31 2.8419 3 3 0 31.59 3.31 2.8326 2 2 2 32.83 11.57 2.7283 1 4 1 33.23 3.94 2.6960 2 4 0 33.33 26.73 2.6881 3 1 2 33.33 1.38 2.6881 1 3 2 39.20 8.14 2.2979 4 3 1 39.20 1.00 2.2979 3 4 1 39.38 1.05 2.2882 1 2 3 39.64 1.65 2.2738 3 3 2 41.08 2.13 2.1970 4 2 2 42.08 2.30 2.1472 5 2 1 42.08 2.47 2.1472 2 5 1 42.25 6.73 2.1393 3 0 3 42.41 2.04 2.1314 4 4 0 43.78 3.66 2.0678 3 5 0 44.96 3.31 2.0161 3 2 3 44.96 1.15 2.0161 2 3 3 45.20 1.26 2.0062 5 1 2 45.20 1.69 2.0062 1 5 2 47.41 7.35 1.9177 6 1 1 47.41 1.23 1.9177 1 6 1 47.56 2.46 1.9120 4 1 3 47.56 8.98 1.9120 1 4 3 47.71 7.37 1.9064 6 2 0 48.00 10.28 1.8952 0 0 4 49.90 1.08 1.8275 5 4 1 50.26 1.83 1.8152 3 5 2 52.31 2.96 1.7489 3 6 1 52.45 1.97 1.7446 5 0 3 53.76 2.14 1.7051 1 7 0 53.76 2.75 1.7051 7 1 0 53.83 1.54 1.7031 2 6 2 56.91 2.88 1.6180 2 7 1 57.43 2.55 1.6044 4 0 4 59.25 4.44 1.5596 1 6 3 59.44 1.28 1.5550 7 1 2 61.40 5.19 1.5099 5 4 3 63.39 1.01 1.4672 4 7 1 63.70 2.19 1.4609 7 3 2 63.70 2.26 1.4609 3 7 2 63.76 1.37 1.4596 1 2 5 65.59 2.26 1.4233 7 0 3 65.71 3.76 1.4209 6 6 0 65.84 3.04 1.4186 3 0 5 66.74 1.59 1.4016 7 5 0 67.64 2.44 1.3852 2 7 3 67.87 5.30 1.3809 2 3 5 68.82 5.40 1.3642 8 2 2 68.82 4.85 1.3642 2 8 2 70.00 2.60 1.3441 6 2 4 70.76 2.46 1.3315 1 9 0 71.52 1.15 1.3192 9 0 1 71.63 2.40 1.3174 5 6 3 71.81 1.06 1.3146 5 7 2 73.83 2.31 1.2836 4 3 5 75.20 1.45 1.2635 0 0 6 79.61 2.19 1.2043 6 1 5 82.34 1.17 1.1711 5 9 0 83.34 1.25 1.1596 7 7 2 84.28 1.19 1.1490 8 6 2 85.39 1.19 1.1369 6 6 4 87.10 1.00 1.1189 5 9 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.