Metarossite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050138 Kelsey C H, Barnes W H The Canadian Mineralogist 6 (1960) 448-466 The crystal structure of metarossite CELL PARAMETERS: 6.2096 7.0669 7.7548 93.147 96.538 105.990 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: 12.27574473 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.53 36.30 7.6729 0 0 1 13.09 48.90 6.7657 0 1 0 14.98 100.00 5.9152 1 0 0 16.88 8.12 5.2534 -1 1 0 17.66 55.85 5.0224 -1 0 1 18.25 4.88 4.8615 0 1 1 20.01 5.08 4.4378 -1 1 1 20.15 7.44 4.4071 1 0 1 20.96 5.67 4.2386 1 -1 1 23.18 19.20 3.8364 0 0 2 25.93 6.50 3.4365 -1 0 2 26.35 15.89 3.3829 0 2 0 27.75 1.16 3.2150 0 1 2 27.84 13.79 3.2040 0 -2 1 28.12 2.71 3.1735 -1 1 2 28.72 18.07 3.1079 1 -2 1 29.02 12.51 3.0772 -1 2 1 29.32 18.78 3.0460 -2 1 0 29.40 33.78 3.0378 1 0 2 29.50 1.50 3.0281 1 -1 2 29.81 12.58 2.9971 0 2 1 30.14 11.34 2.9649 -1 -1 2 30.22 2.05 2.9576 2 0 0 30.91 16.35 2.8932 -2 0 1 32.67 1.42 2.7407 2 -1 1 33.70 12.54 2.6593 0 -2 2 34.06 12.73 2.6320 1 2 0 34.13 9.83 2.6267 -2 2 0 34.56 3.06 2.5954 -1 -2 1 34.91 4.30 2.5703 1 1 2 35.09 7.06 2.5576 0 0 3 35.15 4.13 2.5528 1 -2 2 35.58 2.30 2.5235 -2 2 1 35.64 19.19 2.5190 -1 2 2 35.76 10.77 2.5112 -2 0 2 35.81 2.86 2.5079 -2 1 2 36.35 2.21 2.4717 -1 0 3 36.64 4.73 2.4528 -2 -1 1 37.54 3.50 2.3958 1 2 1 38.47 1.06 2.3401 -1 3 0 38.75 1.27 2.3240 0 1 3 39.53 7.76 2.2795 2 -1 2 39.98 3.07 2.2552 0 3 0 40.67 3.46 2.2186 0 -3 1 40.96 2.65 2.2035 2 0 2 42.33 1.18 2.1350 0 -2 3 42.80 1.23 2.1127 0 3 1 42.98 3.15 2.1045 -2 3 0 43.56 1.01 2.0777 -2 0 3 44.19 1.99 2.0496 1 2 2 45.96 6.36 1.9747 -3 0 1 46.16 2.47 1.9666 -1 -2 3 46.26 1.30 1.9627 -1 3 2 47.02 2.17 1.9325 1 3 0 47.39 6.15 1.9182 0 0 4 47.77 2.00 1.9039 -3 1 2 47.84 7.37 1.9012 -1 0 4 48.12 2.05 1.8908 0 -1 4 48.81 4.35 1.8659 3 -2 1 49.24 2.15 1.8507 3 0 1 49.44 3.92 1.8435 2 2 1 49.64 1.61 1.8364 2 -3 2 49.85 2.10 1.8295 -1 -1 4 50.19 6.40 1.8175 2 0 3 50.22 1.44 1.8167 -1 -3 2 50.62 1.75 1.8032 0 1 4 51.48 1.01 1.7750 -3 -1 1 51.83 11.44 1.7641 -1 4 0 52.83 2.60 1.7329 3 -1 2 53.94 3.05 1.6998 -2 1 4 54.30 4.42 1.6895 -2 4 0 54.49 2.28 1.6841 0 -4 1 54.68 3.40 1.6785 -2 -2 3 54.70 3.11 1.6779 1 -2 4 55.09 2.27 1.6670 3 1 1 55.39 1.25 1.6586 -1 2 4 55.80 1.03 1.6475 1 3 2 56.74 1.70 1.6224 -3 2 3 57.32 2.63 1.6075 0 2 4 58.78 1.24 1.5708 -1 4 2 59.22 1.21 1.5603 -3 -1 3 59.48 1.75 1.5540 2 -4 2 59.88 2.52 1.5446 -4 1 1 60.11 1.01 1.5393 -3 -2 1 60.89 2.33 1.5214 -1 -4 1 61.22 1.28 1.5140 2 -2 4 61.22 1.19 1.5139 1 -3 4 61.92 1.51 1.4985 0 4 2 62.27 1.07 1.4909 -4 1 2 63.64 1.47 1.4622 2 2 3 64.36 1.07 1.4476 0 -2 5 65.91 1.09 1.4171 4 0 1 66.41 1.06 1.4078 -1 -2 5 66.70 1.12 1.4022 2 3 2 67.36 1.04 1.3902 -1 2 5 70.55 1.23 1.3350 1 -4 4 72.40 1.34 1.3053 -4 4 1 73.85 1.46 1.2832 -4 -1 3 74.15 1.03 1.2788 0 0 6 75.48 1.39 1.2595 -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.