Hashemite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100120 Duesler E N, Foord E E American Mineralogist 71 (1986) 1217-1220 Crystal structure of hashemite, BaCrO4, a barite structure type _database_code_amcsd 0001046 CELL PARAMETERS: 9.1024 5.5290 7.3330 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Ba 0.81690 0.75000 -0.15551 1.000 2.234 Cr 0.44225 0.75000 0.19404 0.900 2.000 S 0.44225 0.75000 0.19404 0.100 2.000 O 0.60990 0.75000 0.11460 1.000 3.553 O 0.31850 0.75000 0.03300 1.000 3.237 O 0.41800 0.50780 0.32310 1.000 2.448 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 41.25060893 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.52 1.35 5.7104 1 0 1 19.50 7.17 4.5512 2 0 0 20.11 16.50 4.4147 0 1 1 22.38 43.15 3.9722 1 1 1 23.00 5.74 3.8670 2 0 1 24.28 26.56 3.6665 0 0 2 25.35 93.51 3.5139 2 1 0 26.20 54.97 3.4010 1 0 2 28.16 100.00 3.1688 2 1 1 30.87 58.18 2.8968 1 1 2 31.92 9.16 2.8036 3 0 1 32.38 46.06 2.7645 0 2 0 35.38 12.66 2.5369 2 1 2 35.91 2.12 2.5005 3 1 1 38.09 8.79 2.3628 2 2 0 38.12 2.21 2.3607 1 0 3 38.51 3.70 2.3375 3 0 2 39.60 1.15 2.2756 4 0 0 40.09 18.31 2.2489 2 2 1 40.34 1.42 2.2356 0 1 3 40.88 3.85 2.2074 0 2 2 41.55 38.25 2.1734 4 0 1 41.60 35.13 2.1711 1 1 3 41.95 2.78 2.1534 2 0 3 41.96 31.29 2.1530 3 1 2 42.12 41.49 2.1452 1 2 2 42.98 10.81 2.1043 4 1 0 46.11 6.37 1.9685 3 2 1 47.78 17.34 1.9035 3 0 3 49.73 3.20 1.8333 0 0 4 50.72 6.74 1.7998 3 1 3 50.80 4.04 1.7972 1 0 4 51.10 1.77 1.7874 0 3 1 51.74 1.79 1.7668 5 0 1 52.15 3.36 1.7539 1 3 1 53.62 5.86 1.7091 1 1 4 53.64 16.53 1.7086 4 2 1 53.65 7.96 1.7083 2 3 0 53.92 1.65 1.7005 2 0 4 53.97 1.35 1.6988 2 2 3 54.52 2.36 1.6830 5 1 1 55.21 10.20 1.6637 2 3 1 56.63 1.87 1.6253 2 1 4 56.82 7.21 1.6204 1 3 2 58.91 15.89 1.5678 3 2 3 59.07 5.87 1.5640 5 1 2 59.72 1.88 1.5484 2 3 2 60.61 2.19 1.5278 0 2 4 61.42 1.80 1.5095 3 1 4 61.55 6.82 1.5068 1 2 4 62.37 3.25 1.4888 5 2 1 63.60 4.60 1.4630 6 1 0 63.74 3.39 1.4600 5 0 3 64.10 6.51 1.4527 1 3 3 64.32 2.16 1.4484 2 2 4 64.37 6.20 1.4473 3 3 2 65.00 6.72 1.4347 6 1 1 65.13 2.43 1.4322 4 3 0 65.89 3.56 1.4176 0 1 5 66.20 5.68 1.4116 5 1 3 67.05 1.67 1.3959 2 0 5 67.80 3.95 1.3823 4 1 4 67.80 5.19 1.3822 0 4 0 69.13 1.05 1.3588 6 1 2 69.44 3.76 1.3534 2 1 5 70.85 1.96 1.3300 6 2 0 71.22 2.01 1.3241 3 3 3 73.17 1.20 1.2934 0 4 2 73.33 6.97 1.2910 5 2 3 73.62 1.86 1.2867 1 3 4 74.03 3.58 1.2805 1 4 2 75.59 1.11 1.2579 5 1 4 76.44 3.34 1.2461 2 2 5 76.90 1.05 1.2398 3 4 1 77.42 3.03 1.2328 4 0 5 77.96 2.97 1.2256 7 0 2 78.22 1.59 1.2222 0 0 6 78.29 1.91 1.2212 5 3 2 82.32 1.58 1.1713 6 3 0 82.75 5.20 1.1663 4 4 1 83.60 2.34 1.1566 6 3 1 83.80 2.29 1.1543 2 1 6 84.41 1.44 1.1476 0 3 5 84.69 2.21 1.1444 5 3 3 85.31 1.52 1.1378 8 0 0 86.17 1.64 1.1286 4 3 4 86.43 2.84 1.1259 4 2 5 86.61 1.81 1.1240 7 1 3 86.96 3.21 1.1204 7 2 2 87.14 3.39 1.1185 3 4 3 87.21 1.24 1.1178 0 2 6 87.70 1.49 1.1128 2 3 5 89.44 1.07 1.0957 1 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.