Frolovite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070469 Simonov M A, Kazanskaya E V, Egorov-Tismenko Y K, Zhelezi E P, Belov N V Doklady Akademii Nauk SSSR 230 (1976) 91-94 Refinement of the crystal-structure of frolovite, Ca[B(OH)4]2 Note: T = 18 C _database_code_amcsd 0019821 CELL PARAMETERS: 7.7750 5.6820 8.1110 112.850 101.700 108.110 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.23679 0.01781 0.18910 1.000 0.730 B 0.02780 0.40720 0.23490 1.000 0.840 B 0.43880 0.31510 0.71200 1.000 0.760 O 0.06550 0.70600 0.30140 1.000 0.990 O 0.08300 0.29480 0.06540 1.000 1.000 O 0.14180 0.37110 0.38410 1.000 1.100 O 0.18190 0.77280 0.83150 1.000 1.000 O 0.23920 0.14360 0.68280 1.000 1.110 O 0.42450 0.73490 0.16120 1.000 0.900 O 0.46720 0.22910 0.52740 1.000 0.910 O 0.48620 0.62270 0.80830 1.000 0.920 H 0.02000 0.29200 0.68800 1.000 10.100 H 0.19100 0.41600 0.07800 1.000 2.900 H 0.23200 0.48500 0.41500 1.000 12.000 H 0.79300 0.10700 0.20200 1.000 3.500 H 0.18300 0.02700 0.58100 1.000 3.000 H 0.54100 0.27700 0.92900 1.000 3.000 H 0.49800 0.15000 0.52000 1.000 13.000 H 0.60900 0.34600 0.20400 1.000 2.700 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 4 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 3.119652165 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.74 9.27 6.9460 0 0 1 12.89 1.01 6.8673 1 0 0 14.40 100.00 6.1493 -1 0 1 16.82 1.20 5.2711 0 -1 1 17.61 2.89 5.0371 -1 1 0 18.79 2.62 4.7230 0 1 0 21.29 10.35 4.1733 1 0 1 23.25 82.58 3.8255 -1 -1 1 23.30 14.96 3.8178 0 -1 2 24.07 6.70 3.6976 -1 0 2 24.25 1.83 3.6707 -1 1 1 24.31 2.55 3.6619 -2 0 1 24.61 75.05 3.6178 -2 1 0 25.65 79.01 3.4730 0 0 2 26.05 19.34 3.4207 -1 -1 2 27.14 2.80 3.2852 1 1 0 27.37 7.99 3.2589 1 -1 2 27.51 1.72 3.2423 0 1 1 31.55 30.72 2.8357 1 -2 1 32.92 8.96 2.7208 1 0 2 33.10 9.03 2.7065 2 0 1 33.64 1.74 2.6639 0 -2 1 33.86 1.45 2.6474 0 -1 3 33.89 7.14 2.6454 1 -2 2 33.91 34.58 2.6437 -2 -1 1 34.03 13.65 2.6348 -1 -1 3 34.11 24.50 2.6286 -2 -1 2 34.42 2.03 2.6057 -1 2 0 34.77 3.68 2.5801 2 -2 1 34.80 4.52 2.5779 -1 1 2 35.51 48.25 2.5278 -2 1 2 35.65 58.00 2.5186 -2 2 0 35.88 1.30 2.5028 -3 1 1 36.07 19.81 2.4900 -1 0 3 36.17 20.03 2.4836 2 -1 2 36.51 1.76 2.4610 -3 0 1 38.01 1.96 2.3673 -2 0 3 38.11 7.80 2.3615 0 2 0 38.27 1.25 2.3516 -3 0 2 38.50 35.15 2.3383 2 1 0 38.59 26.01 2.3331 1 -1 3 38.65 21.74 2.3298 2 -2 2 38.90 13.85 2.3153 0 0 3 38.93 15.59 2.3133 0 1 2 39.00 19.26 2.3097 -1 -2 2 39.04 2.44 2.3074 -2 -1 3 39.11 6.15 2.3035 0 -2 3 39.36 21.36 2.2891 3 0 0 40.32 3.48 2.2367 -1 -2 1 40.64 3.40 2.2201 1 -2 3 40.85 3.26 2.2090 -3 1 2 41.55 2.18 2.1736 -1 2 1 42.04 20.76 2.1494 -1 -2 3 42.24 20.93 2.1394 3 -2 1 43.36 10.64 2.0867 2 0 2 44.18 13.73 2.0498 -3 0 3 44.75 22.16 2.0252 -3 2 1 44.77 12.85 2.0241 -1 -1 4 45.00 16.74 2.0146 -3 -1 2 45.75 5.45 1.9834 1 0 3 46.12 1.87 1.9680 0 -1 4 46.17 3.25 1.9660 -2 1 3 46.22 2.45 1.9643 0 2 1 46.27 9.38 1.9623 2 -2 3 46.32 9.92 1.9603 -3 -1 1 46.83 16.13 1.9401 1 1 2 46.85 3.22 1.9391 -4 1 1 46.97 4.80 1.9347 2 -1 3 47.04 6.72 1.9317 3 -2 2 47.06 4.72 1.9310 -1 1 3 47.45 1.65 1.9161 -2 -1 4 47.46 10.58 1.9157 3 -1 2 47.93 7.07 1.8979 -4 1 0 48.27 9.31 1.8855 1 -3 2 48.77 1.59 1.8671 -2 -2 3 48.78 12.77 1.8669 -1 -2 4 49.14 4.98 1.8541 -1 0 4 49.20 1.91 1.8520 2 -3 1 49.27 15.12 1.8496 1 -3 1 49.29 6.31 1.8488 -2 0 4 49.58 8.63 1.8388 -4 1 2 49.67 10.43 1.8353 -2 2 2 49.78 1.81 1.8317 -4 0 1 49.80 6.46 1.8310 -4 0 2 50.34 5.99 1.8127 1 -2 4 50.45 2.77 1.8089 -4 2 0 50.75 3.30 1.7990 0 -3 2 51.25 2.74 1.7825 1 -1 4 51.72 4.72 1.7676 0 1 3 52.05 3.21 1.7570 0 -3 3 52.50 3.11 1.7430 4 -2 1 52.63 7.16 1.7389 4 -1 1 52.85 1.15 1.7324 3 -3 1 53.04 7.73 1.7264 0 -3 1 53.14 11.51 1.7235 -3 0 4 53.36 5.02 1.7168 4 0 0 53.42 4.95 1.7150 -4 0 3 53.59 2.06 1.7102 2 -3 3 53.69 1.87 1.7073 -3 -1 4 53.83 4.64 1.7030 -1 3 0 54.19 4.92 1.6925 1 2 1 54.53 1.08 1.6828 3 -3 2 54.66 1.22 1.6790 -3 3 0 55.02 1.41 1.6691 3 -2 3 55.65 1.14 1.6515 3 0 2 55.98 2.77 1.6426 2 2 0 56.47 11.31 1.6294 2 -2 4 56.67 1.38 1.6242 -1 -3 2 56.77 2.39 1.6215 0 -3 4 56.79 1.89 1.6212 0 2 2 56.98 2.24 1.6161 -4 2 2 57.04 1.58 1.6146 1 -3 4 57.31 1.14 1.6077 2 1 2 57.89 2.18 1.5928 4 -2 2 58.23 3.53 1.5844 -2 -1 5 58.49 4.10 1.5779 -3 -2 2 58.51 3.65 1.5775 0 -2 5 58.55 4.20 1.5764 -2 1 4 58.64 5.54 1.5743 0 3 0 59.34 2.90 1.5574 3 1 1 59.50 2.57 1.5535 1 1 3 59.52 1.28 1.5532 3 -3 3 59.53 2.28 1.5529 -5 1 1 59.77 1.79 1.5473 -3 3 1 59.93 4.34 1.5434 -4 -1 1 60.03 1.43 1.5410 -1 -3 1 60.19 4.04 1.5373 -4 0 4 60.53 1.14 1.5297 -1 1 4 60.63 1.03 1.5274 -2 2 3 61.12 1.20 1.5162 -3 2 3 61.38 1.31 1.5105 -2 -2 5 61.41 4.61 1.5097 -1 3 1 61.65 1.91 1.5044 -5 1 0 61.76 3.09 1.5021 -5 2 0 61.90 3.06 1.4990 -3 -2 1 62.56 1.37 1.4848 -3 -1 5 63.41 1.54 1.4669 -1 2 3 64.07 1.87 1.4534 -5 0 1 64.43 1.67 1.4462 0 -3 5 64.85 1.20 1.4378 -4 2 3 64.90 2.04 1.4369 -5 0 3 65.36 1.20 1.4277 4 1 0 65.84 1.07 1.4186 1 -3 5 65.88 3.08 1.4178 2 -4 2 66.20 2.28 1.4117 -1 -3 5 67.09 3.60 1.3951 2 -4 3 68.25 1.34 1.3742 4 -3 3 68.27 1.09 1.3737 3 2 0 69.58 1.79 1.3512 -4 0 5 69.67 1.16 1.3496 0 -4 3 69.68 3.22 1.3495 -2 -3 1 69.82 1.31 1.3471 2 1 3 69.89 1.36 1.3459 -5 0 4 70.33 1.10 1.3386 2 -3 5 70.44 2.72 1.3367 -4 3 2 70.45 1.43 1.3366 3 -4 3 70.56 4.57 1.3348 4 -1 3 70.92 1.56 1.3289 -5 3 1 71.03 1.73 1.3270 -2 -3 5 71.08 2.04 1.3263 -1 -1 6 71.63 1.80 1.3174 -2 -2 6 72.95 1.26 1.2968 5 -3 2 73.39 1.88 1.2901 4 -4 2 73.47 3.09 1.2889 -2 2 4 73.65 1.55 1.2862 1 1 4 74.16 3.85 1.2786 -5 -1 4 74.30 5.61 1.2766 0 -1 6 75.10 2.20 1.2650 -3 -3 4 75.42 1.67 1.2604 1 3 1 75.73 1.58 1.2560 -4 1 5 76.05 1.06 1.2514 -6 2 2 76.50 1.67 1.2452 -6 1 3 76.73 1.57 1.2421 4 -4 3 76.75 2.02 1.2418 -6 1 0 77.43 1.48 1.2325 -3 0 6 77.67 1.23 1.2293 3 -3 5 78.11 1.60 1.2236 -3 3 3 78.31 1.82 1.2209 2 -4 5 78.79 1.16 1.2147 6 -2 1 79.52 1.35 1.2054 -2 3 3 81.20 2.11 1.1846 6 -3 1 81.45 1.37 1.1816 5 -4 2 82.73 1.51 1.1665 2 -2 6 83.00 1.27 1.1635 4 -1 4 83.51 1.12 1.1577 0 0 6 84.04 1.58 1.1517 0 -4 6 84.15 1.86 1.1505 -1 4 1 84.31 1.49 1.1487 2 0 5 84.99 2.76 1.1412 5 0 2 85.58 3.41 1.1348 -5 4 1 88.15 1.58 1.1083 -2 1 6 88.53 1.58 1.1045 -6 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.