Uralborite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061140 Simonov M A, Egorov-Tismenko Y K, Belov N V Doklady Akademii Nauk SSSR 234 (1977) 822-825 Accurate crystal structure of uralborite, Ca2[B4O4(OH)8] CELL PARAMETERS: 6.9130 9.8160 12.2900 90.000 90.000 97.100 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Ca 0.30116 0.23861 0.74017 1.000 0.650 Ca 0.28021 0.86440 0.59960 1.000 0.620 B 0.25750 0.33610 0.99240 1.000 0.680 B 0.17570 0.52030 0.84750 1.000 0.620 B 0.31460 0.76570 0.83500 1.000 0.670 B 0.40080 0.59560 0.69530 1.000 0.670 O 0.13200 0.40770 0.92560 1.000 0.760 O 0.41240 0.27700 0.92970 1.000 0.780 O 0.24390 0.64930 0.90470 1.000 0.620 O 0.42610 0.87720 0.90040 1.000 0.850 O 0.09240 0.06490 0.84860 1.000 0.760 O 0.14750 0.82300 0.78060 1.000 0.730 O 0.31660 0.48610 0.76610 1.000 0.630 O 0.44450 0.72790 0.75100 1.000 0.620 O 0.48360 0.03690 0.70720 1.000 0.670 O 0.26860 0.61290 0.60110 1.000 1.040 O 0.15010 0.07450 0.58030 1.000 0.870 O 0.36190 0.28210 0.54600 1.000 0.870 H 0.13500 0.90500 0.81000 1.000 3.800 H 0.03000 0.08400 0.58200 1.000 4.600 H 0.05400 0.28800 0.47500 1.000 3.100 H 0.01800 0.50600 0.26800 1.000 5.100 H 0.15400 0.59000 0.44800 1.000 6.500 H 0.09500 0.08700 0.90600 1.000 6.000 H 0.02500 0.24100 0.05000 1.000 5.700 H 0.19100 0.54000 0.59400 1.000 8.200 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 4.294058370 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.59 100.00 7.6338 0 1 1 14.41 38.36 6.1450 0 0 2 14.79 5.73 5.9900 1 0 1 16.52 3.65 5.3675 1 -1 1 17.06 2.01 5.1972 0 1 2 18.22 28.30 4.8704 0 2 0 19.39 1.38 4.5771 1 0 2 20.75 2.55 4.2807 1 -1 2 22.25 1.87 3.9959 -1 2 1 24.77 2.03 3.5938 1 2 1 25.32 13.93 3.5172 1 0 3 25.98 45.35 3.4300 2 0 0 26.99 18.87 3.3037 2 0 1 27.46 13.82 3.2485 2 -1 1 27.50 7.85 3.2432 1 1 3 27.83 2.18 3.2060 1 2 2 28.43 3.66 3.1392 0 3 1 28.47 11.37 3.1351 0 2 3 28.93 22.82 3.0860 -1 3 0 29.57 8.14 3.0212 2 1 1 29.85 37.31 2.9931 -1 3 1 29.95 14.18 2.9833 -2 2 0 30.39 7.94 2.9413 -1 2 3 30.51 9.25 2.9302 0 1 4 30.84 6.83 2.8991 2 -2 1 31.15 10.62 2.8708 0 3 2 31.92 8.45 2.8041 1 0 4 31.92 6.59 2.8038 1 3 0 32.20 4.53 2.7797 2 1 2 32.33 1.10 2.7693 1 2 3 32.47 4.28 2.7578 -1 3 2 32.79 43.25 2.7316 1 -1 4 33.70 29.41 2.6592 1 1 4 34.09 2.43 2.6299 2 0 3 34.51 17.95 2.5986 0 2 4 34.57 18.04 2.5943 2 2 1 35.27 2.17 2.5446 0 3 3 36.42 6.30 2.4672 -2 3 1 36.45 6.40 2.4649 -1 3 3 36.89 16.48 2.4366 2 2 2 37.29 9.06 2.4116 2 -2 3 37.66 5.96 2.3887 0 4 1 37.75 1.79 2.3833 0 1 5 37.82 4.88 2.3787 1 2 4 38.37 3.45 2.3459 -1 4 1 38.64 6.14 2.3304 -2 3 2 38.92 6.24 2.3139 1 0 5 38.92 29.41 2.3138 1 3 3 39.37 1.11 2.2886 2 0 4 39.82 29.90 2.2639 0 4 2 40.11 4.39 2.2481 3 0 1 40.44 4.94 2.2305 1 1 5 40.50 1.47 2.2275 2 2 3 40.50 1.95 2.2274 -1 4 2 41.14 1.78 2.1944 0 2 5 41.24 4.17 2.1891 2 3 1 41.26 11.18 2.1881 2 1 4 41.47 3.98 2.1773 -1 3 4 41.51 1.82 2.1755 1 4 1 41.67 3.81 2.1673 3 1 0 42.11 27.18 2.1458 3 -1 2 42.17 12.27 2.1431 3 0 2 42.18 2.19 2.1426 3 -2 1 42.22 1.97 2.1404 2 -2 4 42.35 7.22 2.1344 3 1 1 42.55 3.55 2.1247 -1 2 5 42.80 3.57 2.1127 -2 4 0 43.22 3.21 2.0933 0 4 3 43.25 5.13 2.0918 2 3 2 43.46 7.64 2.0822 -2 4 1 43.51 5.93 2.0799 1 4 2 44.02 3.71 2.0571 1 2 5 44.15 3.73 2.0511 3 -2 2 44.22 28.31 2.0483 0 0 6 44.32 3.34 2.0439 3 1 2 45.14 8.32 2.0085 2 2 4 45.24 4.78 2.0045 0 1 6 45.37 11.04 1.9989 3 -1 3 45.39 7.18 1.9979 2 0 5 45.61 1.18 1.9889 -3 3 0 45.69 1.47 1.9855 2 -1 5 46.24 16.75 1.9633 3 -3 1 46.33 7.28 1.9598 0 3 5 46.50 6.77 1.9528 3 2 1 46.88 21.41 1.9380 -1 5 0 47.09 4.03 1.9300 2 1 5 47.28 1.04 1.9226 -1 3 5 47.46 8.18 1.9158 3 1 3 47.65 28.96 1.9085 0 4 4 47.96 1.98 1.8970 2 -2 5 48.20 5.31 1.8881 0 2 6 48.24 4.39 1.8864 -1 4 4 48.34 2.29 1.8828 3 2 2 48.48 5.71 1.8777 -2 4 3 49.04 1.37 1.8574 2 4 1 49.65 20.96 1.8361 3 -1 4 49.70 1.85 1.8344 3 0 4 50.24 6.95 1.8160 1 5 0 50.61 1.22 1.8034 2 2 5 50.81 12.45 1.7969 2 4 2 50.89 1.52 1.7943 1 4 4 51.61 3.38 1.7711 3 1 4 51.66 5.51 1.7694 3 3 0 51.89 1.46 1.7620 -3 4 1 51.98 1.04 1.7593 0 5 3 52.00 6.30 1.7586 2 0 6 52.23 2.29 1.7514 3 3 1 52.27 1.57 1.7501 2 -1 6 52.55 1.38 1.7415 1 5 2 52.57 3.22 1.7409 -2 4 4 53.00 2.91 1.7279 0 1 7 53.48 3.65 1.7135 -1 4 5 53.53 1.44 1.7118 2 1 6 53.59 2.89 1.7100 -3 4 2 53.71 3.17 1.7066 -1 3 6 53.92 3.20 1.7003 3 3 2 53.98 1.32 1.6985 4 0 1 54.79 5.65 1.6755 3 -1 5 55.04 1.02 1.6686 4 -2 1 55.10 1.18 1.6669 1 1 7 55.23 1.11 1.6631 3 2 4 55.34 1.63 1.6602 1 5 3 55.56 4.31 1.6540 1 3 6 55.73 2.51 1.6494 2 3 5 55.95 1.62 1.6436 1 4 5 56.35 1.83 1.6328 -3 4 3 56.48 6.89 1.6293 3 -2 5 56.62 1.76 1.6256 3 1 5 56.70 1.27 1.6235 0 6 0 57.24 2.19 1.6095 0 6 1 57.49 4.44 1.6030 2 4 4 57.52 4.89 1.6022 -2 4 5 58.13 7.71 1.5869 4 -3 1 58.83 1.42 1.5697 -3 5 1 59.11 1.34 1.5629 2 0 7 59.31 3.58 1.5580 2 5 2 59.43 2.34 1.5553 -1 4 6 59.82 5.38 1.5461 3 -3 5 60.06 1.07 1.5404 -3 4 4 60.69 1.68 1.5260 -1 3 7 60.79 1.19 1.5237 3 4 2 61.89 1.58 1.4991 1 0 8 62.19 2.79 1.4928 2 4 5 62.75 1.58 1.4808 4 -4 1 64.64 1.74 1.4419 -3 4 5 64.94 1.89 1.4360 3 3 5 66.16 1.95 1.4124 4 -1 5 66.41 12.81 1.4078 -1 5 6 66.71 1.54 1.4020 2 0 8 66.74 1.87 1.4016 4 -4 3 67.79 1.93 1.3824 -5 1 0 68.28 1.03 1.3737 5 -1 1 68.67 1.23 1.3668 2 6 2 68.73 1.28 1.3658 -4 5 1 69.13 2.36 1.3588 1 5 6 69.73 1.15 1.3486 -2 5 6 69.81 1.51 1.3473 1 3 8 70.17 1.25 1.3411 -4 5 2 70.30 3.01 1.3390 3 3 6 71.07 2.21 1.3264 2 6 3 71.20 1.08 1.3243 1 7 1 71.29 1.12 1.3229 -1 7 3 71.71 1.29 1.3162 3 -3 7 71.91 5.18 1.3131 3 2 7 72.11 2.21 1.3098 5 -1 3 72.93 1.61 1.2972 4 4 2 74.39 1.13 1.2752 3 0 8 74.74 2.32 1.2701 5 1 3 74.97 1.04 1.2668 1 7 3 75.16 1.79 1.2641 2 3 8 75.27 1.40 1.2625 4 4 3 75.80 2.24 1.2550 3 -2 8 75.99 2.37 1.2524 -3 5 6 77.54 1.12 1.2311 2 7 1 78.22 1.28 1.2221 1 7 4 78.51 1.51 1.2183 4 4 4 78.57 1.07 1.2176 0 8 0 79.61 1.20 1.2042 -3 7 3 79.65 3.78 1.2037 1 -1 10 79.91 1.19 1.2004 -2 3 9 80.16 1.07 1.1973 1 1 10 80.81 2.95 1.1893 -2 8 1 80.94 1.07 1.1877 5 -5 1 81.96 1.23 1.1755 -3 5 7 83.16 1.40 1.1616 5 3 3 83.30 1.09 1.1600 3 3 8 83.71 1.42 1.1554 3 1 9 85.25 2.69 1.1384 6 0 1 86.63 1.54 1.1238 3 2 9 86.88 1.34 1.1212 -3 7 5 87.09 1.33 1.1190 5 1 6 87.74 1.02 1.1124 5 -5 4 87.81 1.39 1.1117 2 5 8 87.99 1.87 1.1098 3 7 2 88.71 1.27 1.1027 6 -2 3 89.28 4.56 1.0972 0 4 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.