Weddellite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110123 Tazzoli V, Domeneghetti M C American Mineralogist 65 (1980) 327-334 The crystal structures of whewellite and weddellite: re-examination and comparison _database_code_amcsd 0000777 CELL PARAMETERS: 12.4100 12.4100 7.3860 90.000 90.000 90.000 SPACE GROUP: I4/m ATOM X Y Z OCCUPANCY ISO(B) C 0.44640 0.24150 0.10530 1.000 1.230 Ca 0.19930 0.30110 0.00000 1.000 0.970 O 0.35640 0.24580 0.18290 1.000 1.460 O 0.23550 0.46340 0.17990 1.000 2.790 O 0.14900 0.11450 0.00000 1.000 2.750 O 0.01920 0.38410 0.00000 1.000 2.970 Wa 0.00000 0.00000 0.68300 0.580 7.200 Wa 0.00000 0.00000 0.24000 0.170 7.000 H 0.16600 0.07100 0.10500 1.000 5.000 H 0.35000 0.01800 0.11500 1.000 5.000 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: 7.967270502 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.08 5.54 8.7752 1 1 0 13.95 3.61 6.3469 1 0 1 14.27 99.65 6.2050 2 0 0 20.01 31.25 4.4369 1 2 1 20.24 1.20 4.3876 2 2 0 22.66 15.88 3.9244 1 3 0 24.10 8.08 3.6930 0 0 2 24.67 2.24 3.6092 3 0 1 26.18 3.83 3.4039 1 1 2 28.12 5.98 3.1735 2 0 2 28.61 1.16 3.1198 3 2 1 28.78 17.74 3.1025 4 0 0 31.67 13.91 2.8254 2 2 2 32.11 99.84 2.7873 1 4 1 32.26 2.98 2.7750 4 2 0 33.31 1.39 2.6894 1 3 2 36.93 12.49 2.4338 1 5 0 37.23 14.92 2.4149 1 0 3 37.87 3.29 2.3755 4 0 2 38.26 3.13 2.3527 4 3 1 38.26 4.50 2.3527 3 4 1 39.29 2.67 2.2929 3 3 2 40.07 28.52 2.2505 2 1 3 40.67 1.56 2.2185 4 2 2 40.67 9.93 2.2185 2 4 2 42.47 11.76 2.1283 3 5 0 42.47 5.51 2.1283 5 3 0 44.59 8.42 2.0322 5 1 2 45.29 4.65 2.0025 2 3 3 46.16 4.92 1.9665 6 1 1 46.16 13.02 1.9665 1 6 1 46.27 1.43 1.9622 6 2 0 46.27 1.64 1.9622 2 6 0 47.72 14.72 1.9057 4 1 3 47.72 7.31 1.9057 1 4 3 49.35 1.49 1.8465 0 0 4 49.43 15.62 1.8440 5 3 2 49.43 1.79 1.8440 3 5 2 50.58 1.47 1.8046 6 0 2 50.88 2.47 1.7945 6 3 1 50.88 1.87 1.7945 3 6 1 51.65 1.63 1.7698 2 0 4 52.11 1.35 1.7550 5 5 0 52.11 2.44 1.7550 1 7 0 52.34 1.98 1.7479 4 3 3 52.34 5.80 1.7479 3 4 3 53.87 4.96 1.7019 2 2 4 55.31 1.47 1.6610 2 7 1 56.47 1.92 1.6295 7 3 0 58.20 2.14 1.5851 5 5 2 58.78 3.65 1.5709 6 1 3 61.54 2.42 1.5069 7 4 1 61.63 2.11 1.5049 2 8 0 61.63 1.59 1.5049 8 2 0 62.28 2.17 1.4908 7 3 2 62.28 1.71 1.4908 3 7 2 64.60 1.95 1.4426 7 5 0 64.80 1.17 1.4387 7 0 3 65.24 1.93 1.4302 8 0 2 67.11 1.56 1.3947 5 3 4 67.11 3.45 1.3947 3 5 4 67.17 1.08 1.3937 8 2 2 67.17 1.29 1.3937 2 8 2 70.02 1.80 1.3437 5 7 2 71.09 1.56 1.3261 1 4 5 71.21 1.56 1.3242 9 2 1 72.41 1.27 1.3052 8 1 3 76.73 1.05 1.2421 9 4 1 77.55 1.21 1.2310 0 0 6 80.23 2.16 1.1965 6 1 5 80.23 2.43 1.1965 1 6 5 81.89 1.96 1.1764 10 0 2 83.67 1.22 1.1558 2 10 2 83.80 1.33 1.1543 3 6 5 86.83 1.14 1.1217 4 9 3 89.23 1.50 1.0977 2 11 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.