Bobdownsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100214 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: 10.3633 10.3633 37.1190 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: 10.91397694 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.95 9.26 8.0798 0 1 2 13.73 13.57 6.4513 1 0 4 17.11 46.93 5.1817 1 1 0 20.36 5.13 4.3618 2 0 2 21.56 1.23 4.1217 0 1 8 22.00 14.33 4.0399 0 2 4 22.38 2.00 3.9724 1 1 6 25.98 37.17 3.4301 1 0 10 26.38 3.52 3.3781 2 1 1 26.72 10.15 3.3369 1 2 2 27.64 3.05 3.2269 1 1 9 27.65 1.70 3.2256 2 0 8 28.01 56.70 3.1860 2 1 4 28.86 1.10 3.0933 0 0 12 29.87 12.52 2.9916 3 0 0 31.27 100.00 2.8602 0 2 10 32.70 18.65 2.7384 1 2 8 33.27 4.64 2.6933 0 3 6 33.27 2.68 2.6933 3 0 6 33.75 3.64 2.6560 1 1 12 34.62 70.44 2.5908 2 2 0 35.30 3.78 2.5427 0 1 14 35.40 4.67 2.5358 2 2 3 35.86 13.98 2.5041 2 1 10 36.17 2.78 2.4836 1 3 1 37.41 2.75 2.4042 1 3 4 37.60 2.41 2.3923 1 2 11 37.64 5.08 2.3897 2 2 6 38.13 3.98 2.3601 3 1 5 39.48 1.06 2.2827 2 0 14 40.15 6.27 2.2461 1 0 16 40.39 2.49 2.2330 1 1 15 41.33 1.27 2.1845 2 1 13 41.40 9.06 2.1809 4 0 4 42.02 3.29 2.1504 0 3 12 42.02 11.30 2.1504 3 0 12 43.31 2.38 2.0890 1 2 14 43.91 1.99 2.0622 0 0 18 43.94 1.36 2.0608 0 2 16 44.05 2.23 2.0558 3 2 1 44.26 3.32 2.0464 2 3 2 44.87 13.08 2.0199 0 4 8 45.10 3.09 2.0101 3 2 4 45.68 5.64 1.9862 2 2 12 46.97 1.41 1.9344 1 4 3 47.34 26.02 1.9202 4 0 10 47.45 1.85 1.9160 1 1 18 48.36 14.55 1.8820 2 3 8 48.77 6.23 1.8672 1 4 6 48.77 8.49 1.8672 4 1 6 50.20 3.51 1.8175 0 1 20 50.70 9.64 1.8005 3 2 10 51.12 4.50 1.7866 5 0 2 51.67 3.25 1.7691 4 1 9 51.88 9.39 1.7623 0 5 4 53.02 1.32 1.7272 3 3 0 53.42 32.49 1.7151 2 0 20 54.01 1.68 1.6979 0 3 18 54.01 3.52 1.6979 3 0 18 54.03 1.67 1.6971 1 3 16 54.18 1.10 1.6929 2 1 19 54.84 5.33 1.6741 5 0 8 55.04 3.60 1.6685 2 4 4 55.54 1.65 1.6547 4 1 12 56.60 2.79 1.6262 2 3 14 57.11 2.96 1.6128 4 0 16 57.88 2.21 1.5932 3 3 9 57.89 1.63 1.5930 4 2 8 58.08 1.69 1.5882 5 1 4 59.96 8.65 1.5427 2 4 10 60.08 6.28 1.5400 3 2 16 60.83 2.27 1.5227 1 5 8 61.37 2.06 1.5107 2 1 22 62.05 3.44 1.4958 6 0 0 63.88 4.23 1.4572 4 3 4 64.88 2.28 1.4371 5 2 0 65.24 4.32 1.4301 0 4 20 65.76 1.26 1.4201 1 4 18 66.50 4.35 1.4061 3 4 8 66.83 2.31 1.3999 2 5 6 66.83 3.74 1.3999 5 2 6 68.00 2.67 1.3786 2 3 20 68.42 1.00 1.3711 4 3 10 68.62 1.10 1.3677 1 6 1 72.53 1.04 1.3033 5 2 12 73.04 4.06 1.2954 4 4 0 73.45 1.02 1.2893 3 4 14 73.97 2.17 1.2814 3 5 1 74.13 1.46 1.2791 5 3 2 76.01 6.76 1.2520 4 2 20 76.52 1.46 1.2450 4 3 16 76.64 1.18 1.2433 5 1 19 76.75 1.47 1.2418 2 6 2 77.08 1.77 1.2373 0 0 30 77.19 1.31 1.2358 5 3 8 77.36 2.99 1.2335 6 2 4 78.86 1.05 1.2138 4 1 24 80.36 1.56 1.1949 4 4 12 80.86 1.62 1.1888 7 1 0 81.58 1.27 1.1800 6 2 10 81.66 2.55 1.1791 2 5 18 82.16 3.11 1.1732 2 3 26 84.79 1.55 1.1434 3 0 30 86.79 3.05 1.1222 7 0 16 87.25 1.94 1.1173 5 0 26 87.33 5.35 1.1165 2 2 30 87.52 1.93 1.1146 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.