Ferricopiapite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060721 Majzlan J, Navrotsky A, McCleskey R B, Alpers C N European Journal of Mineralogy 18 (2006) 175-186 Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5 Locality: synthetic CELL PARAMETERS: 7.3880 18.4000 7.3490 93.710 102.140 98.570 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 0.619 2.361 Fe 0.78520 0.31526 0.55220 1.000 2.361 Fe 0.59750 0.67010 0.80630 1.000 2.361 S 0.83470 0.73770 0.22210 1.000 2.740 S 0.82020 0.41610 0.21730 1.000 2.740 S 0.64170 0.19430 0.19480 1.000 2.740 O 0.74100 0.67550 0.07600 1.000 3.616 O 0.68500 0.76440 0.30200 1.000 3.616 O 0.05300 0.29610 0.62600 1.000 3.616 O 0.05500 0.20530 0.85600 1.000 3.616 O 0.62100 0.39150 0.11400 1.000 3.616 O 0.83600 0.48960 0.32300 1.000 3.616 O 0.88300 0.36090 0.34200 1.000 3.616 O 0.93700 0.42450 0.08100 1.000 3.616 O 0.56000 0.11560 0.16700 1.000 3.616 O 0.51000 0.76130 0.86900 1.000 3.616 O 0.79100 0.21630 0.09100 1.000 3.616 O 0.72300 0.21690 0.40200 1.000 3.616 O 0.46800 0.65940 0.54300 1.000 3.616 O 0.69200 0.27250 0.76400 1.000 3.616 O 0.86600 0.41440 0.72200 1.000 3.616 O 0.22500 0.95160 0.08000 1.000 3.616 O 0.69600 0.57230 0.75800 1.000 3.616 O 0.04100 0.98850 0.73700 1.000 3.616 O 0.83400 0.72660 0.73100 1.000 3.616 O 0.17300 0.09380 0.06100 1.000 3.616 O 0.76800 0.91600 0.44400 1.000 3.616 O 0.53600 0.56210 0.28400 1.000 3.616 O 0.64200 0.07320 0.59300 1.000 3.616 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 16 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.940106641 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.77 100.00 9.0523 0 2 0 12.38 2.36 7.1491 0 0 1 12.58 2.95 7.0392 -1 1 0 12.85 28.20 6.8873 0 -1 1 14.10 10.57 6.2804 1 1 0 14.49 18.89 6.1143 -1 2 0 14.68 50.21 6.0348 0 3 0 15.48 8.07 5.7235 -1 0 1 15.98 71.05 5.5447 -1 1 1 16.50 22.91 5.3739 -1 -1 1 16.55 9.91 5.3575 0 2 1 17.08 2.08 5.1923 1 2 0 17.61 1.36 5.0368 -1 3 0 18.27 1.58 4.8554 0 -3 1 18.79 26.62 4.7229 -1 -2 1 19.46 4.32 4.5626 1 0 1 19.61 1.91 4.5261 0 4 0 20.18 15.35 4.4010 0 3 1 20.82 4.99 4.2667 1 3 0 20.87 3.96 4.2559 1 1 1 21.43 18.90 4.1456 -1 4 0 21.98 25.69 4.0444 -1 -3 1 22.18 2.20 4.0084 0 -4 1 22.34 4.86 3.9799 1 -3 1 23.28 5.94 3.8213 1 2 1 24.30 3.63 3.6632 0 4 1 24.40 7.45 3.6481 -1 4 1 24.91 29.73 3.5750 0 -1 2 24.91 9.89 3.5746 0 0 2 25.01 5.69 3.5609 2 0 0 25.24 1.23 3.5282 -2 1 1 25.25 8.09 3.5274 1 -4 1 25.30 34.47 3.5196 -2 2 0 25.67 1.29 3.4698 -1 5 0 25.75 11.98 3.4598 -1 -4 1 26.38 4.63 3.3785 -2 -1 1 26.42 8.24 3.3737 1 3 1 26.87 3.56 3.3184 -2 3 0 27.29 5.51 3.2679 -1 2 2 27.71 4.69 3.2190 0 -3 2 27.73 2.81 3.2173 0 2 2 28.42 4.17 3.1402 2 2 0 28.44 13.13 3.1381 -1 5 1 28.72 16.85 3.1081 0 5 1 28.75 8.45 3.1053 1 -5 1 29.14 2.70 3.0647 -1 -3 2 29.54 2.12 3.0236 -1 3 2 29.91 2.35 2.9874 -1 -5 1 30.02 8.43 2.9763 1 -1 2 30.18 3.51 2.9613 -1 6 0 30.34 6.11 2.9464 -2 4 1 30.38 1.92 2.9426 1 0 2 30.44 7.05 2.9368 2 0 1 30.88 3.34 2.8954 -2 -3 1 31.22 2.34 2.8649 2 3 0 31.53 4.31 2.8375 1 1 2 31.72 3.52 2.8205 2 1 1 31.76 3.56 2.8174 1 -3 2 31.94 2.37 2.8023 -1 -4 2 32.19 4.28 2.7812 -2 5 0 32.43 2.08 2.7606 -1 4 2 32.68 4.33 2.7406 1 -6 1 33.27 5.65 2.6926 2 -4 1 33.35 4.95 2.6869 -2 -2 2 33.36 2.66 2.6860 0 6 1 33.41 2.19 2.6821 1 2 2 33.43 1.38 2.6804 0 -5 2 33.45 1.21 2.6788 0 4 2 33.74 2.86 2.6567 1 -4 2 34.05 5.49 2.6327 -2 -4 1 34.13 5.51 2.6269 1 5 1 35.44 9.77 2.5329 -2 -3 2 35.65 1.50 2.5184 -2 6 0 35.77 2.50 2.5104 2 -5 1 35.91 1.50 2.5006 1 3 2 36.33 4.30 2.4729 2 3 1 36.79 2.05 2.4428 -3 1 1 37.01 3.27 2.4286 -1 0 3 37.37 4.56 2.4066 -1 7 1 37.38 4.56 2.4060 -3 1 0 37.58 1.08 2.3931 -1 1 3 37.75 2.13 2.3830 0 0 3 38.08 4.13 2.3630 0 -2 3 38.13 2.19 2.3600 -3 3 1 38.36 2.67 2.3464 -3 3 0 38.94 1.27 2.3127 2 -1 2 38.98 3.56 2.3106 1 7 0 39.04 2.77 2.3071 2 -2 2 39.37 2.37 2.2885 -1 -3 3 39.61 2.68 2.2750 -1 6 2 39.79 2.23 2.2652 2 -3 2 39.83 1.62 2.2632 -3 4 0 39.83 2.08 2.2631 0 8 0 39.85 1.22 2.2623 -3 -2 1 40.07 1.20 2.2501 0 2 3 40.50 1.98 2.2275 -3 1 2 41.02 2.11 2.2005 0 6 2 41.26 2.07 2.1880 -2 -5 2 41.47 1.40 2.1774 -3 -1 2 42.13 3.35 2.1448 -1 8 1 42.61 1.05 2.1220 1 0 3 43.11 1.46 2.0984 0 8 1 43.33 1.01 2.0882 0 -5 3 43.55 4.83 2.0780 -2 -3 3 43.67 1.28 2.0728 -2 8 0 43.73 1.21 2.0701 -1 7 2 44.69 3.65 2.0276 -3 6 1 44.70 3.43 2.0272 0 4 3 44.80 1.19 2.0231 2 3 2 44.82 1.30 2.0222 -2 -6 2 44.83 1.52 2.0216 -3 -3 2 45.07 2.08 2.0116 0 9 0 46.72 1.39 1.9442 2 7 0 47.91 1.99 1.8988 3 -6 1 48.21 1.25 1.8877 -3 2 3 48.24 1.30 1.8867 -3 -1 3 49.07 1.48 1.8566 1 9 0 49.36 1.27 1.8463 0 -7 3 49.47 1.38 1.8424 -4 2 1 49.71 3.53 1.8342 -1 -1 4 49.85 1.41 1.8294 3 -2 2 50.19 1.36 1.8176 2 -9 1 50.24 1.35 1.8160 3 -3 2 51.45 1.30 1.7759 -1 2 4 51.47 1.44 1.7756 2 -4 3 51.83 1.65 1.7641 -4 2 2 52.03 1.64 1.7577 -4 0 2 52.76 2.66 1.7349 -2 10 0 52.92 1.01 1.7303 -4 -1 2 52.93 2.00 1.7299 -2 -8 2 53.10 1.36 1.7248 -3 -4 3 53.36 1.54 1.7169 2 2 3 53.71 1.06 1.7065 -4 4 2 53.97 1.59 1.6990 -2 -3 4 54.30 2.33 1.6895 -2 9 2 54.52 1.19 1.6831 0 9 2 54.53 1.15 1.6828 3 -6 2 54.77 1.53 1.6760 1 8 2 54.92 1.71 1.6717 0 7 3 55.26 1.10 1.6624 -3 9 1 56.17 1.29 1.6375 -4 -3 2 56.71 1.27 1.6231 1 1 4 57.15 1.53 1.6117 4 1 1 57.26 1.43 1.6090 -1 -6 4 57.44 1.07 1.6043 2 -7 3 57.65 1.12 1.5990 -2 11 0 57.70 1.52 1.5976 -1 5 4 61.23 1.20 1.5138 4 -7 1 64.80 1.12 1.4388 3 6 2 70.03 1.06 1.3436 0 -13 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.