Nifontovite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080138 Simonov M A, Egorov-Tismenko Y K, Kazanskaya E V, Belokoneva E L, Belov N V Soviet Physics Doklady 23 (1978) 159-161 The hydrogen bonds in the crystal structure of the niphontovite Ca2/B5O3(OH)6/2*2H2O CELL PARAMETERS: 13.0960 13.4230 9.5260 90.000 90.000 118.370 SPACE GROUP: B2/b ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.25000 0.24378 1.000 0.510 Ca 0.33830 0.57045 0.90893 1.000 0.560 B 0.26060 0.16800 0.34020 1.000 0.590 B 0.09160 0.15770 0.47340 1.000 0.530 B 0.24280 0.34300 0.34880 1.000 0.540 O 0.17820 0.11930 0.45810 1.000 0.620 O 0.13840 0.27700 0.43670 1.000 0.540 O 0.30500 0.45860 0.40950 1.000 0.720 O 0.01070 0.40540 0.37710 1.000 0.740 O 0.31800 0.29100 0.34400 1.000 0.590 O 0.34350 0.12300 0.34250 1.000 0.820 O 0.45950 0.36630 0.11560 1.000 0.740 O 0.20370 0.11870 0.20460 1.000 1.000 O 0.01860 0.13960 0.04600 1.000 1.220 O 0.19940 0.35140 0.20610 1.000 0.720 H 0.81300 0.00600 0.14100 1.000 6.600 H 0.97700 0.02900 0.37600 1.000 8.200 H 0.41500 0.17200 0.40500 1.000 9.800 H 0.59600 0.17100 0.19700 1.000 5.900 H 0.14200 0.13000 0.16100 1.000 9.100 H 0.55400 0.15700 0.47100 1.000 5.700 H 0.96400 0.07500 0.03200 1.000 4.200 H 0.76600 0.15000 0.13600 1.000 8.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 3.798988292 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.05 100.00 7.3420 1 0 1 12.11 1.87 7.3055 1 -1 1 15.00 17.54 5.9054 0 2 0 15.38 36.95 5.7616 2 0 0 15.57 21.77 5.6917 -2 2 0 16.03 60.92 5.5298 1 1 1 18.63 1.31 4.7630 0 0 2 20.10 16.81 4.4173 0 1 2 21.99 7.15 4.0426 1 2 1 22.16 19.36 4.0122 -1 3 1 22.67 20.25 3.9217 3 -1 1 22.77 1.84 3.9050 3 -2 1 23.09 61.19 3.8516 2 -1 2 24.00 22.82 3.7074 0 2 2 24.24 4.25 3.6710 2 0 2 24.37 2.97 3.6527 2 -2 2 25.00 8.32 3.5624 3 0 1 26.25 1.24 3.3956 2 2 0 26.59 1.23 3.3527 -2 4 0 27.24 1.51 3.2737 -4 2 0 28.79 4.31 3.1006 1 3 1 28.98 19.24 3.0814 -1 4 1 29.20 14.78 3.0586 1 -1 3 29.20 12.44 3.0583 3 1 1 29.43 14.34 3.0345 0 3 2 30.27 36.18 2.9527 0 4 0 31.04 3.68 2.8808 4 0 0 31.43 2.31 2.8459 -4 4 0 32.38 1.09 2.7649 2 2 2 32.66 38.91 2.7416 -2 4 2 33.21 8.40 2.6979 4 -2 2 34.00 16.22 2.6369 4 -1 2 34.18 7.05 2.6234 4 -3 2 34.67 4.88 2.5876 1 2 3 35.13 19.75 2.5542 -3 5 1 35.71 8.20 2.5146 5 -2 1 35.78 1.39 2.5096 0 4 2 36.06 3.10 2.4908 1 4 1 36.25 24.73 2.4780 -1 5 1 36.45 11.72 2.4650 4 0 2 36.72 50.61 2.4473 3 0 3 36.79 3.53 2.4430 4 -4 2 36.91 40.70 2.4352 3 -3 3 37.24 24.98 2.4144 5 -1 1 37.78 7.04 2.3815 0 0 4 38.25 11.81 2.3530 2 3 2 38.58 3.78 2.3338 -2 5 2 39.64 1.81 2.2734 -1 4 3 40.11 13.62 2.2481 -3 4 3 40.26 1.57 2.2400 5 0 1 40.30 13.59 2.2380 2 -1 4 40.30 18.63 2.2379 4 1 2 40.41 5.08 2.2323 2 4 0 40.75 18.00 2.2143 5 -5 1 40.77 2.28 2.2133 -4 5 2 40.80 3.97 2.2119 -2 6 0 40.86 7.53 2.2087 0 2 4 40.86 6.01 2.2085 4 2 0 41.01 3.36 2.2009 2 0 4 41.50 2.46 2.1761 -3 6 1 41.99 5.78 2.1516 -6 2 0 43.16 4.22 2.0962 2 1 4 43.30 4.34 2.0894 -2 3 4 43.66 4.08 2.0731 1 5 1 43.86 29.47 2.0640 -1 6 1 44.14 2.50 2.0518 3 2 3 44.46 1.53 2.0377 0 3 4 44.84 5.68 2.0213 2 4 2 44.99 1.30 2.0149 5 -2 3 45.26 1.62 2.0036 4 2 2 45.73 3.10 1.9841 6 -3 2 45.83 5.74 1.9800 -4 6 2 46.11 2.26 1.9685 0 6 0 46.30 8.02 1.9609 6 -2 2 46.51 3.91 1.9525 6 -4 2 46.58 7.45 1.9498 2 2 4 46.79 14.23 1.9415 -2 4 4 47.19 3.86 1.9258 4 -2 4 47.33 22.02 1.9205 6 0 0 47.79 3.73 1.9033 4 -1 4 47.92 3.59 1.8982 4 -3 4 47.95 9.96 1.8972 -6 6 0 48.43 7.84 1.8797 1 0 5 48.44 4.80 1.8791 1 -1 5 48.60 3.72 1.8734 6 -5 2 48.83 1.08 1.8651 5 0 3 49.15 1.77 1.8537 0 4 4 49.25 19.34 1.8502 5 -5 3 49.45 23.40 1.8433 3 3 3 49.70 10.86 1.8344 1 1 5 49.75 2.83 1.8327 -1 2 5 49.77 7.63 1.8321 7 -3 1 50.50 3.73 1.8073 -5 7 1 51.09 2.10 1.7877 4 3 2 51.26 9.54 1.7821 7 -5 1 51.35 12.75 1.7794 -2 5 4 51.58 1.84 1.7719 1 6 1 51.78 9.37 1.7655 1 5 3 51.79 1.38 1.7652 -1 7 1 51.99 1.04 1.7589 2 5 2 52.20 3.65 1.7523 1 2 5 52.38 1.25 1.7468 -2 7 2 52.53 13.18 1.7420 5 1 3 52.74 6.88 1.7357 4 1 4 53.12 1.41 1.7242 -4 5 4 53.70 1.61 1.7068 3 0 5 53.84 12.45 1.7029 7 -6 1 54.76 4.09 1.6764 -4 8 0 55.33 7.69 1.6603 3 5 1 55.55 3.86 1.6542 3 4 3 55.81 1.81 1.6473 1 3 5 55.91 4.92 1.6444 -1 4 5 55.93 1.90 1.6440 -3 8 1 56.06 1.97 1.6405 -3 7 3 56.52 3.42 1.6282 -2 8 0 56.75 2.25 1.6221 7 0 1 57.26 2.44 1.6090 6 -3 4 57.35 1.24 1.6067 7 -4 3 57.75 4.30 1.5965 6 -2 4 58.10 1.34 1.5877 0 0 6 58.28 2.88 1.5832 -8 2 0 58.36 1.05 1.5813 -4 8 2 58.75 1.62 1.5716 -8 6 0 59.64 7.83 1.5503 2 6 2 59.77 1.08 1.5472 -3 5 5 59.85 1.42 1.5454 1 7 1 60.05 1.59 1.5407 -2 8 2 60.15 1.48 1.5382 5 -2 5 60.54 5.67 1.5293 2 -2 6 61.20 1.05 1.5144 5 -1 5 62.11 1.02 1.4944 -7 8 1 63.24 1.03 1.4703 3 6 1 63.34 2.39 1.4684 5 0 5 64.83 1.16 1.4382 4 5 2 65.04 1.18 1.4340 8 -7 2 65.61 3.94 1.4230 -4 9 2 65.61 1.58 1.4229 -8 8 0 65.80 2.33 1.4193 4 -1 6 66.01 2.98 1.4153 -1 6 5 66.50 1.49 1.4060 5 1 5 66.91 1.13 1.3983 0 4 6 67.79 2.90 1.3825 2 7 2 67.79 2.16 1.3825 4 4 4 67.84 1.39 1.3814 9 -2 1 69.71 5.35 1.3489 8 -4 4 70.02 1.89 1.3436 -5 9 3 70.12 2.01 1.3420 8 -3 4 70.33 1.72 1.3386 -4 10 0 70.34 3.64 1.3384 8 -5 4 70.63 1.70 1.3336 5 2 5 70.85 1.53 1.3300 9 -1 1 71.23 1.83 1.3238 -5 7 5 72.70 1.94 1.3007 -1 3 7 73.88 1.81 1.2827 3 0 7 73.91 1.30 1.2823 -7 10 1 73.99 2.49 1.2811 7 -6 5 74.44 3.01 1.2744 4 5 4 75.77 1.43 1.2554 -3 8 5 75.81 1.38 1.2548 0 8 4 75.90 1.28 1.2536 10 -6 2 77.19 2.64 1.2358 0 6 6 78.03 2.50 1.2246 5 6 1 78.10 2.06 1.2237 6 0 6 79.10 1.59 1.2107 -3 5 7 79.25 1.40 1.2088 -8 10 2 79.50 1.48 1.2056 5 -3 7 79.65 1.14 1.2037 1 4 7 79.71 1.76 1.2029 9 1 1 80.37 1.05 1.1947 7 1 5 81.11 1.05 1.1857 4 7 2 81.19 2.43 1.1847 0 1 8 81.58 2.12 1.1800 5 4 5 81.88 1.52 1.1765 4 6 4 82.77 1.22 1.1661 2 0 8 84.22 2.04 1.1497 2 1 8 85.41 2.19 1.1367 -2 8 6 85.86 2.32 1.1319 2 9 2 85.86 1.39 1.1319 6 6 0 86.07 1.44 1.1296 -2 10 4 86.89 1.52 1.1211 8 -2 6 87.02 1.06 1.1197 -9 10 3 87.30 1.79 1.1169 8 -6 6 88.56 1.17 1.1042 8 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.