Metarossite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100065 Kelsey C H, Barnes W H The Canadian Mineralogist 6 (1960) 448-466 The crystal structure of metarossite Locality: Thompson's, Utah, USA AMCSD#0005037 CELL PARAMETERS: 6.2059 7.0635 7.7517 92.970 96.650 105.780 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.75950 0.46650 0.14700 1.000 3.000 V 0.44850 0.10200 0.33600 1.000 3.000 V 0.37500 0.58300 0.34500 1.000 3.000 O 0.39150 0.84000 0.41700 1.000 4.000 O 0.51700 0.39200 0.38350 1.000 4.000 O 0.86100 0.75550 0.36550 1.000 4.000 O 0.10500 0.47300 0.33450 1.000 4.000 O 0.19300 0.06350 0.23500 1.000 4.000 O 0.62450 0.11700 0.18700 1.000 4.000 O 0.43000 0.60000 0.14600 1.000 4.000 O 0.00700 0.72100 0.01300 1.000 4.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 6 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 12.29513794 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.54 36.24 7.6702 0 0 1 13.07 48.95 6.7714 0 1 0 14.97 100.00 5.9172 1 0 0 16.91 8.07 5.2426 -1 1 0 17.65 55.88 5.0251 -1 0 1 18.22 4.90 4.8701 0 1 1 20.01 5.07 4.4376 -1 1 1 20.15 7.43 4.4059 1 0 1 21.02 5.62 4.2265 1 -1 1 23.19 19.16 3.8351 0 0 2 25.92 6.50 3.4373 -1 0 2 26.32 15.92 3.3857 0 2 0 27.71 1.17 3.2189 0 1 2 27.86 13.75 3.2022 0 -2 1 28.10 2.71 3.1754 -1 1 2 28.80 17.90 3.0999 1 -2 1 29.01 12.50 3.0776 -1 2 1 29.36 18.69 3.0418 -2 1 0 29.42 33.70 3.0364 1 0 2 29.57 1.49 3.0210 1 -1 2 29.76 12.64 3.0022 0 2 1 30.14 11.33 2.9654 -1 -1 2 30.21 2.05 2.9586 2 0 0 30.89 16.37 2.8949 -2 0 1 32.74 1.40 2.7356 2 -1 1 33.75 12.47 2.6556 0 -2 2 33.99 12.81 2.6373 1 2 0 34.21 9.75 2.6213 -2 2 0 34.52 3.07 2.5985 -1 -2 1 34.86 4.32 2.5737 1 1 2 35.10 7.05 2.5567 0 0 3 35.25 4.09 2.5457 1 -2 2 35.61 19.23 2.5212 -1 2 2 35.61 2.29 2.5211 -2 2 1 35.74 10.78 2.5125 -2 0 2 35.80 2.86 2.5082 -2 1 2 36.35 2.21 2.4718 -1 0 3 36.58 4.75 2.4562 -2 -1 1 37.45 3.53 2.4012 1 2 1 38.50 1.06 2.3384 -1 3 0 38.71 1.27 2.3259 0 1 3 39.61 7.70 2.2752 2 -1 2 39.94 3.07 2.2571 0 3 0 40.67 3.45 2.2183 0 -3 1 40.97 2.65 2.2030 2 0 2 42.40 1.17 2.1316 0 -2 3 42.73 1.23 2.1160 0 3 1 43.06 3.13 2.1007 -2 3 0 43.54 1.01 2.0785 -2 0 3 44.10 2.01 2.0537 1 2 2 45.93 6.37 1.9758 -3 0 1 46.18 2.47 1.9659 -1 -2 3 46.21 1.30 1.9646 -1 3 2 46.93 2.18 1.9360 1 3 0 47.41 6.13 1.9176 0 0 4 47.77 2.00 1.9040 -3 1 2 47.85 7.36 1.9011 -1 0 4 48.18 2.03 1.8887 0 -1 4 48.92 4.30 1.8617 3 -2 1 49.23 2.15 1.8509 3 0 1 49.33 3.96 1.8473 2 2 1 49.80 1.58 1.8310 2 -3 2 49.87 2.09 1.8286 -1 -1 4 50.20 1.44 1.8175 -1 -3 2 50.22 6.38 1.8168 2 0 3 50.59 1.75 1.8042 0 1 4 51.41 1.02 1.7773 -3 -1 1 51.85 11.42 1.7635 -1 4 0 52.91 2.58 1.7306 3 -1 2 53.92 3.05 1.7005 -2 1 4 54.38 4.39 1.6872 -2 4 0 54.48 2.28 1.6843 0 -4 1 54.65 3.40 1.6795 -2 -2 3 54.83 3.07 1.6742 1 -2 4 55.02 2.28 1.6689 3 1 1 55.34 1.25 1.6602 -1 2 4 55.67 1.04 1.6511 1 3 2 56.74 1.69 1.6225 -3 2 3 57.24 2.64 1.6095 0 2 4 58.72 1.25 1.5723 -1 4 2 59.17 1.21 1.5615 -3 -1 3 59.65 1.73 1.5499 2 -4 2 59.90 2.52 1.5442 -4 1 1 60.00 1.02 1.5419 -3 -2 1 60.82 2.34 1.5231 -1 -4 1 61.38 1.27 1.5105 2 -2 4 61.39 1.17 1.5103 1 -3 4 61.80 1.53 1.5011 0 4 2 62.27 1.07 1.4909 -4 1 2 63.53 1.48 1.4645 2 2 3 64.46 1.06 1.4455 0 -2 5 65.90 1.09 1.4174 4 0 1 66.46 1.05 1.4067 -1 -2 5 66.54 1.14 1.4053 2 3 2 67.29 1.04 1.3914 -1 2 5 70.73 1.21 1.3320 1 -4 4 72.53 1.33 1.3033 -4 4 1 73.77 1.47 1.2844 -4 -1 3 74.18 1.03 1.2784 0 0 6 75.40 1.40 1.2606 -2 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.