Painite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100164 Armbruster T, Dobelin N, Peretti A, Gunther D, Reusser E, Grobety B American Mineralogist 89 (2004) 610-613 The crystal structure of painite CaZrB[Al9O18] revisited Locality: Mogok _database_code_amcsd 0003470 CELL PARAMETERS: 8.7240 8.7240 8.4720 90.000 90.000 120.000 SPACE GROUP: P6_3/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.00000 0.770 1.148 Na 0.00000 0.00000 0.00000 0.190 1.148 Zr 0.66667 0.33333 0.25000 0.940 0.277 Hf 0.66667 0.33333 0.25000 0.010 0.277 V 0.66667 0.33333 0.25000 0.010 0.277 Cr 0.66667 0.33333 0.25000 0.030 0.277 B 0.33333 -0.33333 0.25000 1.000 0.410 Al 0.34290 0.36082 0.07794 0.980 0.314 Ti 0.34290 0.36082 0.07794 0.020 0.314 Al 0.33656 0.00426 0.25000 0.980 0.344 Ti 0.33656 0.00426 0.25000 0.020 0.344 O 0.88145 0.40477 0.09293 1.000 0.381 O 0.19303 -0.10735 0.08217 1.000 0.405 O -0.11034 -0.32921 0.25000 1.000 0.474 O 0.44764 -0.15362 0.25000 1.000 0.452 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 13.59515955 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.71 39.15 7.5552 1 0 0 15.72 77.90 5.6387 1 0 1 20.36 4.35 4.3620 1 1 0 20.97 6.31 4.2360 0 0 2 24.09 59.38 3.6949 1 0 2 25.82 26.88 3.4502 2 0 1 29.39 23.44 3.0389 1 1 2 31.32 6.80 2.8556 1 2 0 31.74 34.51 2.8194 2 0 2 33.10 13.76 2.7060 1 2 1 33.10 7.18 2.7060 2 1 1 33.89 4.48 2.6453 1 0 3 35.65 100.00 2.5184 3 0 0 37.96 33.30 2.3706 1 1 3 38.00 7.66 2.3678 1 2 2 38.00 19.01 2.3678 2 1 2 39.86 8.12 2.2618 2 0 3 41.40 4.04 2.1810 2 2 0 41.73 6.33 2.1647 3 0 2 42.69 4.42 2.1180 0 0 4 43.17 21.81 2.0954 1 3 0 44.54 7.45 2.0341 1 3 1 44.54 7.80 2.0341 3 1 1 45.16 20.53 2.0079 1 2 3 45.16 49.87 2.0079 2 1 3 46.85 2.99 1.9391 2 2 2 47.74 16.64 1.9053 1 1 4 48.18 7.65 1.8888 4 0 0 48.43 3.59 1.8796 3 0 3 48.47 2.32 1.8782 1 3 2 48.47 4.23 1.8782 3 1 2 49.33 1.52 1.8474 2 0 4 49.44 5.05 1.8435 4 0 1 52.82 3.27 1.7333 2 3 0 53.05 44.83 1.7261 2 2 3 53.09 3.77 1.7251 4 0 2 54.00 4.23 1.6981 2 3 1 54.00 10.07 1.6981 3 2 1 54.53 3.25 1.6828 1 3 3 54.53 21.38 1.6828 3 1 3 55.59 1.81 1.6533 1 0 5 56.80 16.52 1.6210 3 0 4 57.44 11.87 1.6042 2 3 2 57.44 4.23 1.6042 3 2 2 58.82 7.72 1.5700 4 0 3 59.82 2.89 1.5460 2 0 5 60.23 1.49 1.5364 4 1 2 60.98 5.85 1.5194 2 2 4 62.43 1.43 1.4876 5 0 1 62.92 2.65 1.4772 2 3 3 63.88 3.96 1.4572 1 2 5 63.88 1.30 1.4572 2 1 5 64.04 25.74 1.4540 3 3 0 65.36 3.63 1.4278 4 2 0 65.57 31.70 1.4238 4 1 3 65.57 14.28 1.4238 1 4 3 65.60 2.52 1.4232 5 0 2 66.18 16.67 1.4120 0 0 6 66.40 4.24 1.4079 4 2 1 67.48 3.63 1.3880 1 0 6 68.19 1.44 1.3752 3 3 2 69.24 1.03 1.3570 5 1 0 69.47 1.75 1.3530 2 4 2 70.04 1.81 1.3434 1 1 6 70.16 1.12 1.3414 2 3 4 70.25 3.84 1.3399 1 5 1 70.25 2.02 1.3399 5 1 1 71.31 1.16 1.3226 2 0 6 71.62 1.78 1.3175 1 3 5 71.62 1.08 1.3175 3 1 5 72.68 2.89 1.3010 1 4 4 72.68 2.27 1.3010 4 1 4 73.22 1.55 1.2927 3 3 3 73.25 1.59 1.2923 1 5 2 73.25 2.42 1.2923 5 1 2 74.46 1.73 1.2742 4 2 3 74.46 4.49 1.2742 2 4 3 75.05 3.35 1.2657 1 2 6 75.36 1.33 1.2613 4 0 5 75.50 12.15 1.2592 6 0 0 77.50 13.08 1.2316 3 0 6 78.15 1.59 1.2231 1 5 3 79.03 1.36 1.2116 2 3 5 79.03 2.69 1.2116 3 2 5 79.39 1.39 1.2070 6 0 2 80.05 3.81 1.1987 3 3 4 80.35 1.30 1.1950 1 0 7 82.35 1.69 1.1710 3 1 6 85.95 4.71 1.1309 4 0 6 87.77 1.47 1.1121 5 2 3 89.53 1.45 1.0947 3 2 6 89.83 1.54 1.0918 4 2 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.