Sassolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R060496 Gajhede M, Larsen S, Rettrup S Acta Crystallographica B42 (1986) 545-552 Electron density of orthoboric acid determined by X-ray diffraction at 105 K and ab initio calculations Note: multipole refinement Locality: synthetic CELL PARAMETERS: 7.0110 7.0240 6.5640 92.570 101.080 119.870 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) B 0.64844 0.42648 0.26038 1.000 0.790 B 0.30894 0.75823 0.23940 1.000 0.790 O 0.42559 0.30116 0.26361 1.000 9.712 O 0.77245 0.32657 0.25137 1.000 0.947 O 0.74654 0.65032 0.26327 1.000 1.105 O 0.53531 0.88530 0.24873 1.000 1.026 O 0.21313 0.53531 0.24336 1.000 0.947 O 0.17974 0.85407 0.22874 1.000 1.026 H 0.36060 0.39310 0.26620 1.000 1.026 H 0.68480 0.17140 0.25820 1.000 0.711 H 0.90120 0.72010 0.25420 1.000 1.263 H 0.61060 0.80220 0.26310 1.000 0.553 H 0.05800 0.46300 0.25130 1.000 1.500 H 0.26190 1.01300 0.23620 1.000 1.421 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 6.958650441 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.64 19.99 6.0498 -1 1 0 14.75 21.88 6.0073 0 1 0 15.04 25.04 5.8903 1 0 0 18.58 4.45 4.7765 0 -1 1 19.35 3.70 4.5874 -1 1 1 21.15 7.21 4.2005 1 -1 1 21.98 5.74 4.0442 0 1 1 26.09 1.18 3.4151 1 1 0 28.09 100.00 3.1766 0 0 2 28.43 7.12 3.1395 -1 0 2 29.56 1.64 3.0220 0 -1 2 29.74 1.42 3.0036 0 2 0 30.12 1.13 2.9670 -2 0 1 30.35 10.64 2.9452 2 0 0 30.61 2.60 2.9202 -1 1 2 30.75 7.53 2.9073 0 -2 1 31.62 7.57 2.8295 -2 2 1 32.98 2.72 2.7158 1 -1 2 33.93 6.80 2.6424 2 -2 1 34.04 2.75 2.6341 0 1 2 35.09 5.07 2.5572 0 2 1 36.09 6.97 2.4887 -2 0 2 39.21 1.05 2.2976 -2 3 0 39.52 2.35 2.2803 -1 -2 1 39.61 2.02 2.2750 -3 1 1 40.06 6.28 2.2510 -3 2 1 40.48 5.75 2.2282 2 1 0 40.61 5.93 2.2215 1 -3 1 41.76 1.92 2.1632 -2 3 1 41.86 2.04 2.1582 2 -3 1 43.21 4.97 2.0938 -1 3 1 43.42 3.97 2.0839 -2 -1 2 44.59 3.73 2.0322 3 -2 1 45.17 1.02 2.0072 0 -3 1 45.67 1.28 1.9865 1 2 1 45.85 1.16 1.9791 3 -1 1 46.24 1.00 1.9634 3 0 0 46.98 1.93 1.9341 2 0 2 48.32 1.11 1.8835 0 -2 3 54.33 1.75 1.6884 -3 2 3 54.39 1.28 1.6869 -1 -3 1 54.92 1.21 1.6717 -4 3 1 55.99 1.56 1.6423 2 1 2 56.37 1.34 1.6322 1 -3 3 58.07 5.09 1.5883 0 0 4 58.83 1.10 1.5698 -2 0 4 62.42 1.06 1.4878 -1 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.