Coquimbite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110210 Demartin F, Castellano C, Gramaccioli C M, Campostrini I The Canadian Mineralogist 48 (2010) 323-333 Aluminum-for-iron substitution, hydrogen bonding, and a novel structure-type in coquimbite-like minerals Locality: La Alcaparrosa, Chile _database_code_amcsd 0006334 CELL PARAMETERS: 10.9240 10.9240 17.0840 90.000 90.000 120.000 SPACE GROUP: P-31c ATOM X Y Z OCCUPANCY ISO(B) Al 0.00000 0.00000 0.00000 0.761 1.066 Fe 0.00000 0.00000 0.00000 0.239 1.066 Fe 0.33333 0.66667 0.25000 1.000 0.906 Fe 0.66667 0.33333 0.00250 1.000 1.345 S 0.24481 0.41517 0.12307 1.000 1.115 O 0.31847 0.34563 0.09110 1.000 1.876 O 0.10858 0.31136 0.15507 1.000 1.755 O 0.21976 0.49418 0.06020 1.000 1.694 O 0.33579 0.51624 0.18451 1.000 1.368 O 0.16668 0.07066 0.06225 1.000 1.869 O 0.44922 0.11635 0.20994 1.000 2.507 O 0.57200 0.16221 0.07123 1.000 2.328 H 0.18510 0.02050 0.09240 1.000 6.711 H 0.22640 0.15450 0.07600 1.000 5.764 H 0.37220 0.03840 0.20910 1.000 3.158 H 0.50680 0.10200 0.23630 0.500 3.474 H 0.43420 0.17290 0.23620 0.500 2.685 H 0.59300 0.09870 0.07510 1.000 4.737 H 0.53170 0.15280 0.11420 1.000 3.237 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: 12.73542699 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.35 42.60 9.4605 1 0 0 10.36 21.81 8.5420 0 0 2 10.69 100.00 8.2762 1 0 1 13.97 8.95 6.3400 1 0 2 16.23 35.04 5.4620 1 1 0 18.18 1.17 4.8789 1 0 3 18.76 15.81 4.7302 2 0 0 19.29 4.35 4.6017 2 -1 2 19.29 31.22 4.6017 1 1 2 19.47 6.76 4.5587 2 0 1 20.80 2.59 4.2710 0 0 4 22.85 2.37 3.8927 1 0 4 24.46 29.19 3.6387 2 0 3 24.90 4.58 3.5757 2 1 0 25.45 16.09 3.4999 3 -1 1 26.49 41.96 3.3645 1 1 4 26.49 8.91 3.3645 2 -1 4 27.03 2.00 3.2984 2 1 2 27.76 2.80 3.2136 1 0 5 28.15 1.36 3.1700 2 0 4 28.30 1.14 3.1535 3 0 0 28.79 11.92 3.1011 3 0 1 29.50 18.83 3.0282 3 -1 3 30.21 2.36 2.9583 3 0 2 32.32 12.69 2.7698 2 0 5 32.45 27.31 2.7587 3 0 3 32.66 6.84 2.7417 3 -1 4 32.66 4.74 2.7417 2 1 4 35.38 14.14 2.5369 3 0 4 35.56 3.84 2.5249 2 -1 6 35.80 1.42 2.5082 3 1 2 37.75 1.65 2.3831 3 1 3 37.75 3.22 2.3831 4 -1 3 38.05 1.34 2.3651 4 0 0 38.86 1.81 2.3174 3 0 5 39.15 9.13 2.3008 4 -2 4 41.61 1.14 2.1704 3 2 0 41.96 1.15 2.1531 3 2 1 43.49 2.87 2.0810 4 -1 5 43.85 3.07 2.0644 4 1 0 44.97 1.17 2.0158 3 -1 7 45.61 1.26 1.9889 2 -1 8 46.05 1.18 1.9710 2 2 6 46.05 4.20 1.9710 4 -2 6 46.67 1.60 1.9463 2 0 8 46.81 4.04 1.9408 4 1 3 49.01 8.06 1.8587 5 -1 4 49.01 3.11 1.8587 4 1 4 50.10 4.50 1.8207 3 3 0 51.31 2.54 1.7807 6 -3 2 51.31 1.70 1.7807 3 3 2 51.39 1.00 1.7781 4 2 1 51.70 4.12 1.7682 3 0 8 51.74 3.32 1.7670 4 1 5 52.93 1.77 1.7299 5 0 4 53.05 1.70 1.7261 5 -2 6 53.99 1.31 1.6984 4 0 7 54.55 7.29 1.6823 2 2 8 54.55 2.33 1.6823 4 -2 8 54.75 1.22 1.6766 3 -1 9 54.94 1.70 1.6714 4 1 6 55.11 1.01 1.6665 5 1 2 56.76 1.59 1.6218 3 2 7 58.54 1.46 1.5767 6 0 0 58.56 1.87 1.5762 5 -1 7 61.18 2.17 1.5149 5 2 0 61.76 1.19 1.5021 3 0 10 62.24 1.84 1.4916 7 -2 2 62.58 2.96 1.4843 5 -1 8 62.58 2.67 1.4843 4 1 8 62.82 1.85 1.4792 6 0 4 65.36 1.48 1.4277 7 -2 4 65.36 1.59 1.4277 5 2 4 67.62 1.64 1.3855 6 -3 8 68.06 1.28 1.3776 1 1 12 69.74 1.68 1.3484 4 4 2 71.71 1.15 1.3162 5 -1 10 72.70 1.75 1.3006 4 4 4 72.90 1.90 1.2976 3 0 12 79.76 1.27 1.2024 7 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.