Priceite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110008 Wallwork K S, Pring A, Taylor M R, Hunter B A The Canadian Mineralogist 40 (2002) 1199-1206 The structure of priceite, a basic hydrated calcium borate, by ab initio powder-diffraction methods _database_code_amcsd 0005789 CELL PARAMETERS: 11.6420 6.9906 12.3770 90.000 110.649 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.49280 0.24030 -0.08090 1.000 1.342 Ca 0.80850 0.25540 0.37900 1.000 1.342 O 0.18170 0.25790 0.22350 1.000 1.026 OH 0.79560 0.58050 0.43570 1.000 1.026 O 0.76710 0.92880 0.41860 1.000 1.026 O 0.61670 -0.21270 -0.21160 1.000 1.026 OH 0.52080 0.10720 0.11290 1.000 1.026 OH 0.40880 0.83120 0.22470 1.000 1.026 O 0.55270 0.93470 0.40690 1.000 1.026 O 0.71450 0.82830 0.58050 1.000 1.026 O 0.69990 0.33310 0.02340 1.000 1.026 OH 0.77090 0.10810 0.18250 1.000 1.026 OH 0.90880 0.24100 0.09140 1.000 1.026 O 0.83170 0.43750 0.21450 1.000 1.026 Wa 0.01120 0.15300 0.40030 1.000 1.026 B 0.74970 -0.25430 -0.64510 1.000 1.184 B 0.51390 -0.27150 -0.17310 1.000 1.184 B 0.68350 -0.03500 -0.51800 1.000 1.184 B 0.80290 0.27990 0.12800 1.000 1.184 B 0.78820 -0.12410 -0.30890 1.000 1.184 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 6 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 5.924133686 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.12 100.00 10.8941 1 0 0 14.57 4.02 6.0784 -1 0 2 14.80 30.96 5.9849 0 1 1 15.06 5.93 5.8835 1 1 0 15.30 1.94 5.7909 0 0 2 15.54 3.95 5.7023 -1 1 1 16.27 18.70 5.4470 2 0 0 18.00 1.37 4.9288 -2 0 2 18.17 4.39 4.8834 1 1 1 19.35 1.51 4.5869 -1 1 2 19.74 9.72 4.4981 1 0 2 19.91 2.89 4.4595 0 1 2 19.94 6.36 4.4525 -2 1 1 20.67 20.05 4.2967 2 1 0 22.07 2.17 4.0282 -2 1 2 24.51 51.12 3.6314 3 0 0 25.48 58.02 3.4953 0 2 0 26.11 1.04 3.4123 2 0 2 26.28 5.26 3.3907 -3 1 1 26.37 1.16 3.3795 0 1 3 26.40 3.41 3.3763 -2 1 3 26.64 1.43 3.3462 0 2 1 26.79 1.94 3.3282 1 2 0 27.07 5.39 3.2943 -1 2 1 29.12 3.91 3.0665 2 1 2 29.48 3.34 3.0300 -1 2 2 30.01 5.21 2.9781 1 1 3 30.05 10.65 2.9737 -3 1 3 30.38 1.19 2.9417 2 2 0 30.88 13.43 2.8955 0 0 4 31.05 6.62 2.8805 3 1 1 31.37 4.95 2.8511 -2 2 2 32.11 25.44 2.7872 -2 1 4 32.89 19.15 2.7235 4 0 0 33.43 2.82 2.6804 3 0 2 33.50 10.16 2.6751 0 1 4 33.58 1.86 2.6690 -4 1 2 34.55 1.66 2.5961 -3 2 1 34.56 3.28 2.5950 -3 1 4 34.62 2.66 2.5911 0 2 3 34.64 2.27 2.5897 -2 2 3 35.22 3.17 2.5485 -3 2 2 35.37 2.27 2.5376 -4 1 3 35.65 6.99 2.5183 3 2 0 36.46 27.58 2.4644 -4 0 4 37.13 9.31 2.4216 1 1 4 37.53 5.87 2.3963 1 2 3 37.57 1.67 2.3941 -3 2 3 38.68 11.32 2.3277 -5 0 2 38.97 20.00 2.3113 -1 2 4 39.55 2.28 2.2787 1 3 0 40.09 4.56 2.2490 2 0 4 40.45 5.66 2.2298 0 2 4 40.52 1.48 2.2263 -4 2 1 40.86 3.27 2.2085 -5 1 2 40.92 4.25 2.2052 1 3 1 41.31 14.93 2.1856 4 0 2 41.36 2.27 2.1828 -3 2 4 41.44 1.03 2.1790 -5 1 1 41.44 1.88 2.1788 5 0 0 41.50 21.22 2.1758 -1 3 2 41.79 13.08 2.1618 0 3 2 42.06 1.15 2.1483 4 2 0 42.18 2.36 2.1424 2 3 0 42.21 1.25 2.1410 2 1 4 42.93 1.31 2.1066 -2 3 2 43.38 3.93 2.0860 4 1 2 43.59 2.28 2.0765 1 2 4 43.89 6.84 2.0628 -2 0 6 44.04 2.57 2.0563 2 3 1 44.24 3.34 2.0472 -5 1 4 44.66 2.39 2.0289 -1 3 3 44.73 8.05 2.0261 -3 0 6 45.01 2.29 2.0142 4 2 1 45.41 1.01 1.9973 -3 3 1 45.48 1.05 1.9943 -2 3 3 45.87 4.62 1.9785 -2 1 6 45.94 8.47 1.9753 -3 3 2 46.50 7.90 1.9530 3 0 4 46.64 3.91 1.9473 -1 1 6 46.68 2.52 1.9460 -3 1 6 46.86 3.31 1.9386 -6 0 2 46.90 9.29 1.9374 -5 2 2 46.90 1.46 1.9370 5 1 1 47.08 7.13 1.9303 0 0 6 47.41 1.79 1.9174 -5 2 1 47.86 1.60 1.9008 -3 3 3 48.54 3.07 1.8757 3 3 1 48.75 4.33 1.8681 -6 1 2 48.95 3.10 1.8607 0 1 6 49.01 1.49 1.8587 4 1 3 49.17 4.84 1.8531 4 2 2 49.28 4.65 1.8492 -2 3 4 49.63 1.81 1.8369 5 0 2 50.25 1.91 1.8157 6 0 0 50.26 4.99 1.8153 0 3 4 50.32 8.51 1.8134 -4 3 2 50.74 12.18 1.7992 -6 1 4 51.03 3.23 1.7897 -3 3 4 51.44 2.28 1.7765 -2 2 6 52.00 8.27 1.7586 3 3 2 52.18 3.04 1.7529 -3 2 6 52.35 1.17 1.7477 0 4 0 52.73 4.58 1.7361 -5 1 6 52.93 11.95 1.7297 1 3 4 53.64 1.05 1.7088 -6 1 5 53.77 1.85 1.7049 3 2 4 54.10 3.28 1.6953 -6 2 2 54.29 1.52 1.6898 0 2 6 54.35 1.13 1.6879 -1 3 5 55.31 1.18 1.6608 -3 3 5 55.43 6.17 1.6575 4 1 4 56.49 2.63 1.6290 1 4 2 57.17 1.38 1.6113 6 2 0 57.63 1.03 1.5994 -6 1 6 58.32 1.75 1.5821 -3 4 2 58.62 3.51 1.5748 3 4 0 60.00 2.68 1.5418 6 1 2 60.37 1.14 1.5332 4 2 4 60.53 1.16 1.5296 -1 3 6 61.62 1.17 1.5051 -5 3 5 62.70 1.15 1.4818 -3 4 4 64.01 3.20 1.4546 -6 3 4 66.31 1.52 1.4097 -2 2 8 68.11 3.48 1.3766 4 3 4 69.40 1.27 1.3542 2 5 0 69.45 5.70 1.3533 -5 2 8 69.79 1.88 1.3475 1 1 8 72.17 1.41 1.3089 -3 5 2 72.22 1.48 1.3081 6 3 2 73.54 1.07 1.2878 -3 3 8 74.82 2.66 1.2690 -9 1 4 77.67 1.83 1.2294 1 5 4 80.54 1.09 1.1927 9 1 0 83.12 1.71 1.1621 -8 2 8 83.69 1.62 1.1556 -2 4 8 86.61 1.37 1.1240 -5 4 8 87.19 1.03 1.1180 -6 5 4 87.95 1.75 1.1102 4 1 8 88.04 2.80 1.1094 3 6 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.