Paracoquimbite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140266 Robinson P D, Fang J H American Mineralogist 56 (1971) 1567-1572 Crystal structures and mineral chemistry of hydrated ferric sulphates: II. The crystal structure of paracoquimbite _database_code_amcsd 0000261 CELL PARAMETERS: 10.9390 10.9390 51.3810 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 3.400 Fe 0.00000 0.00000 0.50000 1.000 3.600 Fe 0.00000 0.00000 0.25070 1.000 3.200 Fe 0.00000 0.00000 0.16770 1.000 3.200 Fe 0.00000 0.00000 0.66520 1.000 3.500 S 0.24900 0.41690 0.87560 1.000 1.800 S 0.58400 0.75540 0.95930 1.000 1.800 O 0.32500 0.34900 0.86500 1.000 2.400 O 0.65500 0.68200 0.96970 1.000 2.700 O 0.11400 0.31000 0.88650 1.000 2.500 O 0.68500 0.89200 0.94860 1.000 2.400 O 0.22300 0.49300 0.85450 1.000 2.100 O 0.50400 0.77800 0.98070 1.000 2.100 O 0.33900 0.52000 0.89600 1.000 1.700 O 0.48100 0.66200 0.93880 1.000 2.000 OH 0.17100 0.07300 0.85530 1.000 2.500 OH 0.92900 0.82600 0.97870 1.000 2.900 OH 0.44600 0.11400 0.90160 1.000 2.800 OH 0.88600 0.55000 0.92900 1.000 2.700 OH 0.59600 0.43400 0.85520 1.000 2.700 OH 0.57500 0.41000 0.97550 1.000 2.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 47 MAX. ABS. INTENSITY / VOLUME**2: 15.22014149 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.95 100.00 8.8884 0 1 2 10.33 21.49 8.5635 0 0 6 11.61 41.59 7.6242 1 0 4 15.27 1.08 5.8023 1 0 7 16.21 36.43 5.4695 1 1 0 18.81 18.00 4.7167 0 2 1 19.26 4.33 4.6095 2 -1 6 19.26 31.16 4.6095 1 1 6 20.65 1.20 4.3017 2 0 5 20.75 1.34 4.2818 0 0 12 21.21 1.40 4.1894 0 1 11 23.33 4.77 3.8121 2 0 8 24.40 1.44 3.6477 1 0 13 24.93 4.35 3.5720 2 1 1 24.93 4.13 3.5720 3 -1 1 25.11 1.31 3.5463 -1 3 2 25.58 7.32 3.4826 0 2 10 25.83 5.07 3.4491 3 -1 4 26.36 1.61 3.3812 -1 3 5 26.44 35.23 3.3715 1 1 12 26.44 10.20 3.3715 2 -1 12 26.81 8.00 3.3259 2 0 11 28.26 1.66 3.1578 3 0 0 28.54 11.38 3.1274 -1 3 8 28.75 4.29 3.1055 0 3 3 28.75 4.19 3.1055 3 0 3 29.43 4.86 3.0347 0 2 13 30.16 1.82 2.9628 0 3 6 30.16 1.52 2.9628 3 0 6 30.43 7.34 2.9377 3 -1 10 30.82 2.95 2.9011 2 0 14 32.40 9.64 2.7633 0 3 9 32.40 10.01 2.7633 3 0 9 32.75 1.06 2.7348 2 2 0 33.72 1.86 2.6580 0 2 16 33.78 1.42 2.6536 2 1 13 34.43 1.03 2.6051 4 -2 6 35.01 1.80 2.5629 -1 3 14 35.32 5.60 2.5414 0 3 12 35.32 5.65 2.5414 3 0 12 35.47 3.74 2.5306 2 -1 18 36.96 1.15 2.4318 4 -1 8 38.48 1.43 2.3393 -1 4 10 39.08 7.71 2.3048 4 -2 12 43.79 1.30 2.0673 1 4 0 43.79 1.14 2.0673 4 1 0 45.96 3.66 1.9747 4 -2 18 45.96 1.08 1.9747 2 2 18 46.73 1.65 1.9438 1 4 9 46.73 1.56 1.9438 4 1 9 48.93 1.10 1.8617 1 4 12 48.93 1.19 1.8617 4 1 12 48.93 3.05 1.8617 -1 5 12 48.93 3.13 1.8617 5 -1 12 50.03 3.30 1.8232 3 3 0 51.23 2.17 1.7832 6 -3 6 51.23 1.53 1.7832 3 3 6 51.58 1.88 1.7720 3 0 24 51.58 1.49 1.7720 0 3 24 51.64 1.23 1.7699 1 4 15 51.64 1.25 1.7699 4 1 15 54.43 1.53 1.6858 4 -2 24 54.43 5.03 1.6858 2 2 24 62.45 1.05 1.4871 -1 5 24 62.45 1.01 1.4871 5 -1 24 67.48 1.03 1.3880 6 -3 24 69.63 1.17 1.3503 4 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.