Metaborite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130694 Zachariasen W H Acta Crystallographica 16 (1963) 380-384 The crystal structure of cubic metaboric acid Locality: synthetic _database_code_amcsd 0009277 CELL PARAMETERS: 8.8968 8.8968 8.8968 90.000 90.000 90.000 SPACE GROUP: P-43n ATOM X Y Z OCCUPANCY ISO(B) B 0.21720 0.08160 0.30940 1.000 0.450 O 0.08040 0.16710 0.30040 1.000 0.420 Oh 0.32230 0.14470 0.42620 1.000 0.450 H 0.93700 0.10300 0.33700 1.000 4.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 6.283705243 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.08 56.58 6.2910 1 1 0 19.96 100.00 4.4484 2 0 0 22.34 40.03 3.9788 2 1 0 24.51 45.86 3.6321 2 1 1 28.37 17.40 3.1455 2 2 0 31.81 38.80 2.8134 3 1 0 34.94 21.05 2.5683 2 2 2 36.41 2.03 2.4675 3 2 0 37.84 26.74 2.3778 3 2 1 40.56 17.58 2.2242 4 0 0 41.87 6.08 2.1578 4 1 0 43.14 27.87 2.0970 3 3 0 43.14 5.49 2.0970 4 1 1 45.60 3.57 1.9894 4 2 0 46.79 89.15 1.9414 4 2 1 47.96 15.50 1.8968 3 3 2 50.24 3.18 1.8161 4 2 2 52.44 1.50 1.7448 5 1 0 52.44 1.57 1.7448 4 3 1 56.67 3.94 1.6243 5 2 1 60.70 6.73 1.5258 5 3 0 60.70 5.44 1.5258 4 3 3 61.68 4.29 1.5038 5 3 1 64.57 2.99 1.4433 5 3 2 64.57 2.50 1.4433 6 1 1 66.46 5.21 1.4067 6 2 0 67.40 2.64 1.3894 6 2 1 70.17 8.99 1.3412 6 2 2 71.08 12.06 1.3263 5 4 2 71.99 5.25 1.3118 6 3 1 73.79 2.12 1.2841 4 4 4 75.57 1.23 1.2582 5 4 3 78.22 1.59 1.2221 6 4 1 79.10 4.70 1.2107 6 3 3 83.45 5.44 1.1583 7 3 1 86.05 1.43 1.1299 6 5 1 87.77 3.55 1.1121 8 0 0 88.63 1.52 1.1035 7 4 0 89.49 1.83 1.0951 5 5 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.