Lawsonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050042 Libowitzky E, Armbruster T American Mineralogist 80 (1995) 1277-1285 Low-temperature phase transitions and the role of hydrogen bonds in lawsonite Sample: T = 295 K CELL PARAMETERS: 5.8477 8.7946 13.1324 90.000 90.000 90.000 SPACE GROUP: Cmcm ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.33321 0.25000 1.000 0.694 Al 0.25000 0.25000 0.00000 1.000 0.341 Si 0.00000 0.98043 0.13300 1.000 0.348 O 0.00000 0.04960 0.25000 1.000 0.640 O 0.27263 0.37884 0.11693 1.000 0.583 O 0.00000 0.13758 0.06497 1.000 0.470 O 0.00000 0.63922 0.04793 1.000 0.645 O 0.00000 0.60930 0.25000 1.000 1.560 H 0.00000 0.66000 0.19900 1.000 3.900 H 0.00000 0.55900 0.05400 1.000 7.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 8 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 5.976538235 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.48 31.05 6.5662 0 0 2 18.22 55.19 4.8695 1 1 0 19.44 20.42 4.5657 1 1 1 21.31 30.39 4.1698 0 2 1 22.73 2.61 3.9113 1 1 2 24.36 54.33 3.6537 0 2 2 27.16 1.62 3.2831 0 0 4 27.40 26.74 3.2554 1 1 3 30.58 28.95 2.9239 2 0 0 32.90 100.00 2.7222 1 1 4 33.55 48.13 2.6710 2 0 2 34.08 77.34 2.6307 0 2 4 34.22 64.76 2.6207 1 3 0 34.91 4.12 2.5700 1 3 1 36.92 37.04 2.4348 2 2 0 36.93 35.13 2.4340 1 3 2 37.57 16.99 2.3940 2 2 1 38.96 10.33 2.3117 1 1 5 39.47 15.92 2.2829 2 2 2 39.98 30.33 2.2549 0 2 5 40.10 1.52 2.2485 1 3 3 41.05 3.81 2.1986 0 4 0 41.25 4.21 2.1887 0 0 6 41.35 3.08 2.1835 2 0 4 41.65 1.81 2.1685 0 4 1 42.48 64.15 2.1278 2 2 3 43.40 2.29 2.0849 0 4 2 44.22 2.46 2.0482 1 3 4 45.43 2.16 1.9963 1 1 6 46.20 18.46 1.9647 0 4 3 46.34 1.91 1.9594 0 2 6 48.33 5.54 1.8834 3 1 1 49.11 1.29 1.8551 1 3 5 49.92 1.20 1.8268 0 4 4 51.16 2.08 1.7856 2 2 5 52.04 1.58 1.7573 2 4 0 52.20 20.96 1.7522 2 0 6 52.25 3.95 1.7506 1 1 7 52.54 2.58 1.7417 2 4 1 53.07 15.50 1.7256 0 2 7 54.02 12.05 1.6975 2 4 2 54.42 5.09 1.6859 0 4 5 54.48 1.31 1.6844 1 5 0 54.63 1.37 1.6799 1 3 6 54.96 4.02 1.6707 1 5 1 55.84 9.89 1.6464 3 1 4 56.02 18.30 1.6415 0 0 8 56.42 14.44 1.6308 2 4 3 56.54 15.88 1.6277 2 2 6 56.71 17.40 1.6232 3 3 0 58.58 6.21 1.5757 3 3 2 59.42 2.85 1.5555 1 1 8 59.60 18.66 1.5512 0 4 6 59.68 69.70 1.5493 2 4 4 60.03 1.32 1.5410 3 1 5 61.92 3.48 1.4986 1 5 4 63.65 29.51 1.4619 4 0 0 63.72 4.86 1.4605 2 4 5 64.93 1.20 1.4361 3 1 6 65.22 3.64 1.4306 0 6 2 65.39 1.37 1.4271 0 4 7 67.30 13.53 1.3912 1 3 8 67.65 1.47 1.3849 0 2 9 67.95 1.61 1.3796 4 2 1 69.00 13.50 1.3611 2 2 8 69.22 4.27 1.3573 4 2 2 70.34 1.96 1.3384 0 6 4 70.48 2.91 1.3360 3 1 7 71.76 2.93 1.3154 0 4 8 72.08 13.08 1.3103 2 6 0 72.36 1.49 1.3059 3 5 0 72.49 5.43 1.3039 2 6 1 72.78 2.83 1.2994 3 5 1 73.73 1.60 1.2850 2 6 2 73.90 2.39 1.2825 2 4 7 74.21 14.18 1.2779 4 2 4 74.42 1.01 1.2749 1 3 9 75.56 2.14 1.2583 0 2 10 75.78 8.69 1.2553 2 6 3 75.92 1.50 1.2533 1 5 7 77.87 3.06 1.2267 4 2 5 78.54 2.55 1.2179 0 6 6 78.61 1.17 1.2170 2 6 4 78.89 3.69 1.2134 3 5 4 79.98 1.76 1.1996 2 4 8 80.11 15.28 1.1980 2 0 10 80.19 1.06 1.1970 4 4 2 81.36 4.17 1.1827 1 7 3 82.08 5.03 1.1741 1 3 10 82.19 4.39 1.1729 4 4 3 83.34 1.71 1.1595 1 1 11 83.36 1.47 1.1593 5 1 0 83.67 1.07 1.1558 2 2 10 83.81 8.92 1.1542 3 3 8 84.00 1.09 1.1521 0 2 11 84.15 3.90 1.1505 1 7 4 86.28 1.31 1.1274 0 4 10 86.93 1.34 1.1207 5 1 3 87.44 4.05 1.1154 4 2 7 87.71 4.35 1.1127 1 7 5 88.53 1.98 1.1045 4 4 5 89.06 3.06 1.0993 0 8 0 89.69 5.64 1.0932 5 1 4 89.84 7.45 1.0917 4 0 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.