Marialite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040113 Papike J J, Zoltai T American Mineralogist 50 (1965) 641-655 The crystal structure of a marialite scapolite CELL PARAMETERS: 12.1082 12.1082 7.5787 90.000 90.000 90.000 SPACE GROUP: I4/m ATOM X Y Z OCCUPANCY ISO(B) Na 0.13400 0.21130 0.00000 0.790 2.650 Ca 0.13400 0.21130 0.00000 0.190 2.650 K 0.13400 0.21130 0.00000 0.020 2.650 Si 0.33880 0.41040 0.00000 1.000 0.820 Si 0.33740 0.08510 0.20600 0.550 0.760 Al 0.33740 0.08510 0.20600 0.460 0.760 O 0.45870 0.34830 0.00000 1.000 1.600 O 0.30660 0.12060 0.00000 1.000 2.140 O 0.05170 0.35000 0.21480 1.000 1.550 O 0.22930 0.12890 0.32810 1.000 1.370 Cl 0.00000 0.00000 0.00000 0.950 1.000 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: 10.02647112 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.33 11.08 8.5618 1 1 0 13.78 15.34 6.4241 1 0 1 14.63 9.76 6.0541 2 0 0 20.15 1.34 4.4059 2 1 1 20.15 1.99 4.4059 1 2 1 20.75 6.97 4.2809 2 2 0 23.23 4.97 3.8289 1 3 0 23.23 43.41 3.8289 3 1 0 25.00 22.70 3.5624 3 0 1 25.71 100.00 3.4651 1 1 2 29.08 76.87 3.0703 2 3 1 29.51 32.73 3.0271 4 0 0 31.34 5.97 2.8539 3 3 0 31.53 3.60 2.8374 2 2 2 32.70 18.49 2.7383 1 4 1 33.09 8.39 2.7075 2 4 0 33.26 35.45 2.6934 3 1 2 33.26 2.04 2.6934 1 3 2 37.89 1.58 2.3746 1 5 0 37.89 1.18 2.3746 5 1 0 38.05 1.04 2.3651 4 0 2 39.05 5.97 2.3067 4 3 1 39.05 5.20 2.3067 3 4 1 40.97 4.41 2.2029 4 2 2 41.91 3.53 2.1556 5 2 1 42.20 9.18 2.1414 3 0 3 43.59 2.43 2.0765 3 5 0 44.90 5.80 2.0188 3 2 3 44.90 2.27 2.0188 2 3 3 45.06 2.21 2.0122 5 1 2 45.06 1.11 2.0122 1 5 2 47.21 9.13 1.9253 6 1 1 47.47 3.61 1.9151 4 1 3 47.47 13.66 1.9151 1 4 3 47.49 10.65 1.9145 6 2 0 47.49 2.44 1.9145 2 6 0 48.02 12.09 1.8947 0 0 4 49.69 2.05 1.8347 4 5 1 50.09 2.76 1.8210 5 3 2 50.09 5.21 1.8210 3 5 2 52.09 1.97 1.7559 3 6 1 52.33 3.04 1.7482 5 0 3 53.51 2.99 1.7124 1 7 0 53.51 4.07 1.7124 7 1 0 54.65 1.82 1.6795 2 5 3 54.66 1.58 1.6791 4 6 0 56.66 2.60 1.6245 2 7 1 57.37 2.87 1.6060 4 0 4 58.01 1.02 1.5899 7 3 0 59.08 1.48 1.5635 6 1 3 59.08 4.72 1.5635 1 6 3 59.21 1.56 1.5604 7 1 2 61.00 1.24 1.5188 5 6 1 61.23 4.89 1.5138 5 4 3 62.74 1.39 1.4810 5 1 4 63.11 2.10 1.4732 4 7 1 63.33 1.04 1.4686 6 3 3 63.45 3.56 1.4661 7 3 2 63.45 4.08 1.4661 3 7 2 63.76 1.93 1.4596 1 2 5 65.39 3.19 1.4272 7 0 3 65.40 4.41 1.4270 6 6 0 65.82 4.44 1.4190 3 0 5 66.42 2.45 1.4075 7 5 0 67.42 2.51 1.3892 2 7 3 67.84 8.01 1.3815 2 3 5 68.54 7.48 1.3691 8 2 2 68.54 6.66 1.3691 2 8 2 69.43 1.45 1.3537 4 8 0 69.43 1.29 1.3537 8 4 0 69.84 4.16 1.3467 6 2 4 70.42 3.25 1.3371 1 9 0 70.52 1.04 1.3354 6 6 2 71.18 1.32 1.3246 9 0 1 71.39 4.27 1.3213 5 6 3 73.13 1.17 1.2940 9 2 1 73.34 1.10 1.2909 8 1 3 73.74 2.39 1.2848 4 3 5 74.72 1.36 1.2704 1 7 4 75.23 1.74 1.2631 0 0 6 75.38 1.21 1.2609 9 1 2 79.48 3.24 1.2059 6 1 5 81.92 1.53 1.1761 5 9 0 82.95 1.43 1.1640 7 7 2 83.89 1.87 1.1534 8 6 2 84.71 1.13 1.1443 5 8 3 85.10 1.10 1.1400 7 0 5 85.12 1.23 1.1398 6 6 4 86.69 1.60 1.1232 5 9 2 89.77 1.01 1.0925 1 9 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.