Bobdownsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100215 Tait K T, Barkley M C, Thompson R M, Origlieri M J, Evans S H, Prewitt C T, Yang H The Canadian Mineralogist 49 (2011) 1065-1078 Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada, and its structural relationship with whitlockite-type compounds Sample number R070654 Locality: Tip Top mine, South Dakota, USA _database_code_amcsd 0018922 CELL PARAMETERS: 10.3640 10.3640 37.1810 90.000 90.000 120.000 SPACE GROUP: R3c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.29139 0.15560 0.67238 1.000 1.695 Ca 0.28027 0.14660 0.56521 1.000 0.805 Ca 0.38790 0.18026 0.76766 1.000 0.847 Mg 0.00000 0.00000 -0.00029 0.960 0.986 Al 0.00000 0.00000 -0.00029 0.040 0.986 P 0.00000 0.00000 0.75328 0.810 0.869 P 0.00000 0.00000 0.73141 0.160 0.741 P 0.31797 0.14350 0.86408 1.000 0.707 P 0.35050 0.15790 0.96726 1.000 0.715 O 0.27505 0.09304 0.82489 1.000 1.458 O 0.24781 0.23355 0.87747 1.000 1.192 O 0.27316 0.00185 0.88617 1.000 0.936 O 0.48916 0.24185 0.86830 1.000 0.963 O 0.40357 0.19701 0.00671 1.000 1.312 O 0.39911 0.04845 0.95381 1.000 1.105 O 0.41528 0.30367 0.94631 1.000 1.259 O 0.17901 0.07881 0.96363 1.000 0.932 F 0.00000 0.00000 0.79715 0.840 3.585 OH 0.00000 0.00000 0.79715 0.160 3.585 O -0.02014 0.12977 0.74149 1.000 1.510 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 34 MAX. ABS. INTENSITY / VOLUME**2: 10.90788703 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.95 9.24 8.0828 0 1 2 13.71 13.56 6.4567 1 0 4 17.11 46.79 5.1820 1 1 0 20.36 5.12 4.3624 2 0 2 21.53 1.23 4.1271 0 1 8 21.99 14.30 4.0414 0 2 4 22.36 2.00 3.9752 1 1 6 25.94 37.21 3.4350 1 0 10 26.38 3.51 3.3784 2 1 1 26.71 10.12 3.3373 1 2 2 27.61 3.05 3.2303 1 1 9 27.63 1.70 3.2284 2 0 8 28.00 56.57 3.1868 2 1 4 28.81 1.10 3.0984 0 0 12 29.86 12.49 2.9918 3 0 0 31.24 100.00 2.8631 0 2 10 32.68 18.63 2.7401 1 2 8 33.25 4.63 2.6943 0 3 6 33.25 2.67 2.6943 3 0 6 33.70 3.64 2.6593 1 1 12 34.62 70.24 2.5910 2 2 0 35.24 3.80 2.5466 0 1 14 35.39 4.66 2.5362 2 2 3 35.83 13.97 2.5060 2 1 10 36.16 2.77 2.4838 1 3 1 37.40 2.74 2.4046 1 3 4 37.56 2.41 2.3944 1 2 11 37.63 5.07 2.3905 2 2 6 38.12 3.97 2.3606 3 1 5 39.42 1.06 2.2856 2 0 14 40.08 6.29 2.2496 1 0 16 40.33 2.50 2.2361 1 1 15 41.29 1.27 2.1867 2 1 13 41.40 9.04 2.1812 4 0 4 41.98 3.29 2.1522 0 3 12 41.98 11.30 2.1522 3 0 12 43.26 2.39 2.0912 1 2 14 43.83 2.00 2.0656 0 0 18 43.87 1.37 2.0636 0 2 16 44.04 2.22 2.0560 3 2 1 44.26 3.31 2.0466 2 3 2 44.85 13.06 2.0207 0 4 8 45.10 3.08 2.0104 3 2 4 45.64 5.64 1.9876 2 2 12 46.97 1.40 1.9346 1 4 3 47.32 25.99 1.9211 4 0 10 47.38 1.86 1.9188 1 1 18 48.35 14.53 1.8826 2 3 8 48.76 6.21 1.8675 1 4 6 48.76 8.47 1.8675 4 1 6 50.11 3.52 1.8204 0 1 20 50.68 9.63 1.8013 3 2 10 51.12 4.49 1.7868 5 0 2 51.65 3.24 1.7698 4 1 9 51.88 9.37 1.7625 0 5 4 53.01 1.32 1.7273 3 3 0 53.34 32.58 1.7175 2 0 20 53.94 1.69 1.6998 0 3 18 53.94 3.52 1.6998 3 0 18 53.98 1.68 1.6987 1 3 16 54.10 1.10 1.6951 2 1 19 54.82 5.32 1.6745 5 0 8 55.03 3.59 1.6687 2 4 4 55.50 1.64 1.6556 4 1 12 56.56 2.79 1.6273 2 3 14 57.06 2.97 1.6142 4 0 16 57.86 2.21 1.5936 3 3 9 57.87 1.63 1.5934 4 2 8 58.07 1.68 1.5883 5 1 4 59.94 8.63 1.5432 2 4 10 60.03 6.28 1.5411 3 2 16 60.82 2.26 1.5230 1 5 8 61.28 2.07 1.5127 2 1 22 62.04 3.43 1.4959 6 0 0 63.88 4.21 1.4573 4 3 4 64.88 2.27 1.4372 5 2 0 65.17 4.32 1.4316 0 4 20 65.70 1.26 1.4213 1 4 18 66.48 4.34 1.4064 3 4 8 66.82 2.31 1.4001 2 5 6 66.82 3.73 1.4001 5 2 6 67.93 2.68 1.3799 2 3 20 68.40 1.00 1.3715 4 3 10 68.61 1.10 1.3678 1 6 1 72.50 1.04 1.3038 5 2 12 73.04 4.05 1.2955 4 4 0 73.41 1.02 1.2898 3 4 14 73.97 2.16 1.2815 3 5 1 74.12 1.45 1.2792 5 3 2 75.94 6.76 1.2530 4 2 20 76.47 1.46 1.2457 4 3 16 76.57 1.18 1.2442 5 1 19 76.74 1.46 1.2419 2 6 2 76.93 1.78 1.2394 0 0 30 77.17 1.31 1.2360 5 3 8 77.35 2.98 1.2337 6 2 4 78.76 1.05 1.2151 4 1 24 80.33 1.56 1.1952 4 4 12 80.85 1.62 1.1888 7 1 0 81.56 1.26 1.1803 6 2 10 81.61 2.55 1.1798 2 5 18 82.04 3.12 1.1746 2 3 26 84.64 1.56 1.1450 3 0 30 86.74 3.04 1.1227 7 0 16 87.14 1.94 1.1185 5 0 26 87.19 5.36 1.1180 2 2 30 87.39 1.93 1.1160 3 2 28 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.