Coquimbite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R060638 Fang J H, Robinson P D American Mineralogist 55 (1970) 1534-1540 Crystal structures and mineral chemistry of hydrated ferric sulfates. I. The crystal structure of coquimbite CELL PARAMETERS: 10.9150 10.9150 17.0800 90.000 90.000 120.000 SPACE GROUP: P-31c ATOM X Y Z OCCUPANCY ISO(B) Al 0.00000 0.00000 0.00000 0.900 1.070 Fe 0.00000 0.00000 0.00000 0.100 1.070 Fe 0.33330 0.66670 0.25000 1.000 1.710 Fe 0.66670 0.33330 0.00250 1.000 2.190 S 0.24440 0.41460 0.12320 1.000 0.490 O 0.31870 0.34510 0.09090 1.000 1.420 O 0.10810 0.31060 0.15480 1.000 1.030 O 0.21970 0.49460 0.05970 1.000 1.210 O 0.33490 0.51580 0.18380 1.000 0.740 Wa 0.16450 0.06980 0.06220 1.000 1.180 Wa 0.44850 0.11530 0.21010 1.000 1.710 Wa 0.57200 0.16160 0.07200 1.000 1.700 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 15 MAX. ABS. INTENSITY / VOLUME**2: 11.95540474 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.36 46.10 9.4527 1 0 0 10.36 26.81 8.5400 0 0 2 10.70 100.00 8.2706 1 0 1 13.98 10.66 6.3369 1 0 2 16.24 43.11 5.4575 1 1 0 18.78 15.63 4.7263 2 0 0 19.30 35.17 4.5987 1 1 2 19.30 6.33 4.5987 2 -1 2 19.49 7.51 4.5552 2 0 1 20.80 2.43 4.2700 0 0 4 22.85 2.46 3.8914 1 0 4 24.48 33.73 3.6366 2 0 3 24.92 5.19 3.5728 2 1 0 25.47 20.51 3.4971 3 -1 1 26.50 44.00 3.3630 1 1 4 26.50 8.34 3.3630 2 -1 4 27.05 2.55 3.2960 2 1 2 27.77 4.77 3.2127 1 0 5 28.16 1.50 3.1684 2 0 4 28.81 14.63 3.0986 3 0 1 29.52 23.45 3.0263 3 -1 3 30.23 1.81 2.9561 3 0 2 31.43 1.30 2.8467 0 0 6 32.34 13.88 2.7686 2 0 5 32.48 35.99 2.7569 3 0 3 32.68 6.68 2.7401 3 -1 4 32.68 6.10 2.7401 2 1 4 34.51 1.08 2.5993 4 -2 2 35.40 13.56 2.5353 3 0 4 35.57 1.12 2.5239 1 1 6 35.57 3.79 2.5239 2 -1 6 35.83 1.47 2.5063 3 1 2 36.39 1.74 2.4690 3 -1 5 37.78 3.27 2.3813 3 1 3 37.78 2.59 2.3813 4 -1 3 38.08 2.94 2.3632 4 0 0 38.46 1.47 2.3409 4 0 1 38.88 3.76 2.3161 3 0 5 39.18 8.42 2.2993 4 -2 4 41.65 1.63 2.1686 3 2 0 42.00 1.40 2.1513 3 2 1 43.03 1.08 2.1019 5 -2 2 43.51 4.49 2.0798 4 -1 5 43.89 2.45 2.0627 4 1 0 44.23 1.40 2.0479 5 -1 1 44.99 1.93 2.0149 3 -1 7 45.22 1.54 2.0051 5 -1 2 46.08 6.43 1.9699 4 -2 6 46.68 2.35 1.9457 2 0 8 46.85 7.39 1.9394 4 1 3 48.95 1.62 1.8606 1 0 9 49.05 9.55 1.8574 5 -1 4 49.05 3.01 1.8574 4 1 4 49.75 1.02 1.8327 3 -1 8 50.15 4.37 1.8192 3 3 0 51.35 3.24 1.7792 6 -3 2 51.35 2.63 1.7792 3 3 2 51.43 1.41 1.7767 4 2 1 51.72 4.85 1.7675 3 0 8 51.77 1.57 1.7658 5 -1 5 51.77 5.42 1.7658 4 1 5 52.97 2.39 1.7287 5 0 4 53.09 2.50 1.7251 5 -2 6 54.01 1.22 1.6977 5 1 0 54.02 1.75 1.6975 4 0 7 54.58 9.58 1.6815 2 2 8 54.58 2.50 1.6815 4 -2 8 54.77 1.26 1.6760 3 -1 9 54.86 1.02 1.6736 6 -3 4 54.97 1.19 1.6703 5 -1 6 54.97 2.24 1.6703 4 1 6 55.16 1.17 1.6652 5 1 2 56.80 1.98 1.6209 3 2 7 58.59 1.11 1.5754 6 0 0 58.60 2.77 1.5753 5 -1 7 60.39 1.07 1.5329 6 -3 6 61.24 2.19 1.5136 5 2 0 61.78 1.34 1.5016 3 0 10 62.30 2.63 1.4904 7 -2 2 62.62 3.25 1.4835 5 -1 8 62.62 2.75 1.4835 4 1 8 62.88 1.76 1.4781 6 0 4 64.92 1.19 1.4364 6 1 1 65.42 1.54 1.4267 5 2 4 67.01 1.57 1.3966 4 1 9 67.66 1.81 1.3847 6 -3 8 68.08 1.44 1.3773 1 1 12 68.81 1.33 1.3644 4 4 0 69.81 2.23 1.3473 4 4 2 70.97 1.08 1.3281 7 -1 5 71.75 1.54 1.3156 5 -1 10 71.85 1.09 1.3139 8 -3 3 72.77 1.78 1.2996 4 4 4 72.93 1.78 1.2971 3 0 12 76.84 1.67 1.2405 5 -1 11 79.83 1.45 1.2015 7 1 4 81.96 1.53 1.1756 7 1 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.