Uralolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070749 Mereiter K, Niedermayr G, Walter F European Journal of Mineralogy 6 (1994) 887-896 Uralolite, Ca2Be4(PO4)3(OH)3*5H2O: new data and crystal structure CELL PARAMETERS: 6.5570 16.0190 16.0040 90.000 101.670 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Ca 0.87910 0.08290 0.06760 1.000 0.950 Ca 0.11540 0.08300 0.43780 1.000 1.110 Be 0.24080 0.26230 0.12680 1.000 0.800 Be 0.59040 0.16640 0.17660 1.000 0.800 Be 0.41630 0.16280 0.33150 1.000 1.000 Be 0.76780 0.26470 0.38550 1.000 1.000 P 0.31280 0.11520 0.03200 1.000 0.760 P 0.69040 0.12350 0.48360 1.000 0.790 P 0.00620 0.21840 0.25700 1.000 0.770 O 0.17780 0.17140 0.07850 1.000 1.000 O 0.53510 0.11200 0.08670 1.000 1.000 O 0.31830 0.14910 -0.05720 1.000 1.100 O 0.21030 0.03020 0.02470 1.000 1.200 O 0.83030 0.18090 0.44000 1.000 0.900 O 0.47730 0.11330 0.42270 1.000 1.000 O 0.65240 0.16120 0.56670 1.000 1.300 O 0.80730 0.04210 0.49930 1.000 1.200 O 0.12740 0.27470 0.20650 1.000 1.100 O -0.15310 0.16470 0.19580 1.000 1.100 O 0.16050 0.16050 0.31490 1.000 1.000 O -0.09950 0.27390 0.31240 1.000 1.000 OH 0.49210 0.25880 0.16210 1.000 1.000 OH 0.51420 0.25750 0.34350 1.000 1.100 OH 0.50380 0.11870 0.25370 1.000 1.200 Wa 0.77270 0.17170 -0.05070 1.000 2.600 Wa 0.94040 -0.03330 0.16840 1.000 2.500 Wa 0.24140 0.12990 0.58380 1.000 1.700 Wa -0.14630 0.01220 0.32540 1.000 2.700 Wa 0.12410 0.44490 0.29000 1.000 5.700 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 14 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 4.482112002 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.05 17.91 8.0095 0 2 0 11.29 63.58 7.8366 0 0 2 12.41 100.00 7.1322 0 2 1 14.86 12.40 5.9604 1 1 0 15.82 59.09 5.6014 0 2 2 16.88 43.30 5.2531 1 1 1 17.71 2.28 5.0069 -1 2 1 17.86 1.46 4.9669 0 1 3 19.43 1.05 4.5677 1 2 1 20.29 18.98 4.3758 0 2 3 20.34 2.29 4.3656 1 1 2 20.39 18.69 4.3549 -1 1 3 21.65 12.10 4.1057 1 3 0 22.20 15.75 4.0047 0 4 0 22.69 7.38 3.9183 0 0 4 23.09 5.50 3.8514 1 3 1 23.12 6.01 3.8471 -1 3 2 23.37 1.03 3.8061 0 1 4 24.74 1.57 3.5990 -1 1 4 24.97 85.65 3.5661 0 4 2 25.30 1.17 3.5197 0 2 4 26.58 2.34 3.3540 -1 2 4 27.47 2.94 3.2470 -1 4 2 27.78 4.59 3.2119 -2 1 1 27.79 1.46 3.2107 2 0 0 27.82 34.99 3.2073 -2 0 2 28.07 41.53 3.1784 0 4 3 28.25 7.09 3.1590 0 3 4 29.35 35.48 3.0426 1 3 3 29.40 24.59 3.0376 -1 3 4 29.44 37.28 3.0341 -2 2 1 29.54 1.02 3.0239 1 1 4 29.60 5.92 3.0176 -1 1 5 29.76 1.07 3.0025 1 4 2 29.98 1.52 2.9802 2 2 0 30.01 1.28 2.9775 -2 2 2 30.04 5.25 2.9747 2 1 1 30.14 2.86 2.9655 0 5 2 30.63 19.64 2.9190 0 2 5 31.12 2.60 2.8742 1 2 4 31.20 7.18 2.8668 1 5 0 31.21 1.90 2.8662 -1 5 1 31.59 6.07 2.8318 2 2 1 31.65 10.99 2.8272 -2 2 3 31.95 1.78 2.8007 0 4 4 32.20 16.20 2.7803 2 0 2 32.27 2.93 2.7737 -2 0 4 32.69 1.45 2.7393 2 1 2 33.60 11.04 2.6675 1 3 4 33.65 12.01 2.6631 -1 3 5 34.04 3.13 2.6335 2 3 1 34.06 4.08 2.6319 0 6 1 34.14 12.13 2.6265 2 2 2 34.21 10.13 2.6210 -2 2 4 34.26 4.60 2.6171 1 5 2 34.28 3.31 2.6160 1 0 5 34.29 4.02 2.6148 -1 5 3 34.33 1.13 2.6122 0 0 6 34.75 12.33 2.5818 1 1 5 34.80 1.18 2.5781 0 1 6 34.81 1.98 2.5770 -1 1 6 35.85 6.84 2.5050 2 4 0 35.87 2.35 2.5034 -2 4 2 36.11 2.16 2.4872 2 1 3 36.22 2.08 2.4802 0 5 4 36.40 8.18 2.4684 0 4 5 36.43 1.19 2.4660 2 3 2 36.45 2.38 2.4652 1 6 0 37.11 7.01 2.4227 1 5 3 37.15 9.20 2.4202 -1 5 4 37.23 2.44 2.4150 2 4 1 37.28 5.78 2.4121 -2 4 3 37.54 3.89 2.3962 -2 2 5 38.31 2.07 2.3492 1 3 5 38.38 1.58 2.3456 -1 3 6 39.66 2.03 2.2724 -2 3 5 39.84 2.28 2.2627 -2 0 6 40.28 2.18 2.2390 -1 1 7 40.69 1.48 2.2176 -1 5 5 41.09 1.52 2.1967 0 7 2 41.22 1.25 2.1902 1 4 5 41.26 12.24 2.1879 0 4 6 41.47 7.69 2.1775 -2 2 6 41.80 1.62 2.1608 -3 1 1 41.82 7.62 2.1601 -3 1 2 41.89 1.20 2.1564 0 2 7 41.91 4.29 2.1556 1 7 0 42.41 2.02 2.1315 2 4 3 42.49 10.61 2.1275 -2 4 5 42.61 2.68 2.1216 3 1 0 42.73 2.36 2.1162 1 7 1 43.46 2.25 2.0822 -1 3 7 43.73 5.97 2.0702 -2 6 1 44.12 6.86 2.0528 2 6 0 44.14 3.71 2.0520 -2 6 2 44.21 7.73 2.0486 3 1 1 44.29 2.42 2.0453 -3 1 4 44.33 6.73 2.0433 1 7 2 44.72 8.99 2.0263 1 5 5 44.90 1.33 2.0189 -3 3 1 45.33 4.39 2.0007 -2 6 3 45.90 10.96 1.9772 -2 2 7 46.07 6.66 1.9700 -2 4 6 46.34 7.98 1.9591 0 0 8 46.53 2.67 1.9516 3 1 2 47.18 7.53 1.9264 3 3 1 47.20 4.45 1.9257 2 6 2 47.25 9.17 1.9235 -2 6 4 47.72 1.24 1.9058 -3 2 5 48.70 3.57 1.8697 0 8 3 48.77 1.26 1.8671 0 6 6 48.78 11.15 1.8669 1 3 7 49.33 2.25 1.8474 -1 5 7 49.39 3.03 1.8451 3 3 2 49.49 1.51 1.8417 -3 3 5 49.50 3.24 1.8412 3 1 3 49.63 3.08 1.8367 1 7 4 49.68 3.17 1.8353 -1 7 5 50.07 1.65 1.8217 2 4 5 51.78 3.24 1.7655 1 1 8 51.86 1.90 1.7631 -1 1 9 51.96 1.95 1.7598 0 4 8 52.79 1.75 1.7340 -3 5 4 52.97 6.23 1.7288 2 6 4 53.05 4.03 1.7264 3 1 4 53.05 3.07 1.7262 -2 6 6 53.23 4.35 1.7210 -1 7 6 53.41 1.52 1.7156 0 6 7 53.42 7.55 1.7151 -1 9 1 53.63 5.16 1.7089 -2 8 1 54.37 7.21 1.6875 0 8 5 54.51 1.34 1.6834 -1 3 9 54.78 2.48 1.6758 3 5 2 55.48 2.62 1.6564 -1 9 3 55.66 1.17 1.6514 3 3 4 55.93 2.92 1.6440 -2 2 9 56.65 1.37 1.6248 2 8 2 56.69 1.17 1.6238 2 6 5 57.44 1.35 1.6044 3 5 3 57.55 2.36 1.6015 -3 5 6 57.69 1.93 1.5980 -4 2 1 57.72 2.85 1.5972 -4 2 3 58.47 5.21 1.5784 -3 7 2 58.65 1.28 1.5741 4 2 0 59.50 1.38 1.5535 1 5 8 59.59 2.32 1.5516 3 3 5 59.69 3.07 1.5491 -2 4 9 60.66 2.51 1.5267 3 5 4 60.79 2.50 1.5237 -3 5 7 61.01 1.18 1.5188 -2 6 8 61.31 1.05 1.5120 2 2 8 61.59 2.11 1.5057 3 1 6 61.77 2.51 1.5018 -3 1 9 62.25 2.53 1.4914 3 7 2 63.98 1.10 1.4552 3 3 6 64.22 2.17 1.4503 1 1 10 64.40 1.26 1.4468 3 5 5 65.21 1.24 1.4307 -1 5 10 65.29 1.10 1.4291 -2 8 7 65.67 1.32 1.4218 -2 6 9 65.76 1.26 1.4201 -1 11 1 67.28 2.28 1.3917 -4 6 1 67.31 2.06 1.3911 -2 2 11 67.54 2.27 1.3868 -4 0 8 67.57 1.25 1.3863 -1 11 3 68.57 1.04 1.3686 3 9 0 68.62 1.97 1.3677 3 5 6 68.81 2.17 1.3643 3 3 7 70.91 1.15 1.3291 -1 1 12 71.57 1.26 1.3183 -3 9 5 71.67 1.05 1.3168 4 6 2 71.72 3.10 1.3159 -1 11 5 71.79 1.06 1.3149 -4 6 6 72.19 1.23 1.3086 2 10 4 72.26 1.00 1.3074 -2 10 6 74.27 1.52 1.2770 4 6 3 75.16 2.38 1.2641 -4 8 3 75.19 1.05 1.2636 0 12 4 75.98 1.04 1.2525 4 8 0 76.34 2.26 1.2474 -5 3 5 77.58 1.12 1.2305 3 1 9 79.48 1.07 1.2059 -5 5 1 79.63 1.58 1.2040 3 11 0 80.10 1.02 1.1981 -4 4 10 80.59 2.65 1.1921 5 5 0 80.83 1.04 1.1892 1 13 2 81.67 1.92 1.1790 0 10 9 82.19 1.66 1.1728 -2 6 12 83.22 1.14 1.1609 0 8 11 83.25 2.31 1.1606 2 10 7 84.19 1.42 1.1500 1 5 12 87.04 1.27 1.1195 4 10 1 87.12 1.13 1.1187 -4 10 5 87.55 1.68 1.1144 -1 13 6 88.66 1.72 1.1032 0 12 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.