Hillite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061014 Yakubovich O V, Massa W, Liferovich R P, Gavrilenko P G, Bogdanova A N, Tuisku P The Canadian Mineralogist 41 (2003) 981-988 Hillite, a new member of the fairfieldite group: Its description and crystal structure _database_code_amcsd 0005879 CELL PARAMETERS: 5.7280 6.7600 5.4570 97.350 108.630 107.260 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.30260 0.76050 0.65360 1.000 1.303 Zn 0.00000 0.00000 0.00000 0.623 1.255 Mg 0.00000 0.00000 0.00000 0.377 1.255 P 0.33530 0.24470 0.66550 1.000 1.145 O 0.33750 0.12980 0.89470 1.000 1.358 O 0.25720 0.07020 0.40780 1.000 1.437 O 0.15630 0.37380 0.63440 1.000 1.366 O 0.62220 0.38740 0.72020 1.000 1.390 O 0.94930 0.27730 0.06920 1.000 1.342 H 0.10500 0.38000 0.11800 1.000 3.553 H 0.85700 0.31400 -0.05300 1.000 3.553 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 8.769823766 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.15 43.20 6.2570 0 1 0 17.70 4.17 5.0120 0 0 1 18.15 11.48 4.8884 -1 1 0 19.66 1.42 4.5151 -1 0 1 19.78 7.64 4.4876 0 -1 1 25.36 18.24 3.5126 0 1 1 25.44 17.77 3.5015 -1 -1 1 26.31 2.80 3.3869 1 1 0 27.59 18.96 3.2328 1 -1 1 27.61 42.06 3.2307 -1 2 0 28.53 26.11 3.1285 0 2 0 29.42 100.00 3.0358 1 0 1 29.71 39.25 3.0071 0 -2 1 32.55 10.07 2.7509 -2 1 1 32.78 23.02 2.7323 1 -2 1 33.06 64.77 2.7093 -2 0 1 33.19 39.49 2.6989 -1 2 1 33.38 58.97 2.6846 -1 0 2 35.15 9.88 2.5533 0 -1 2 35.44 7.27 2.5328 2 0 0 36.52 11.92 2.4606 -1 -2 1 37.41 2.20 2.4041 -1 1 2 37.45 1.29 2.4017 0 2 1 38.09 3.57 2.3627 -2 2 1 38.89 1.20 2.3158 1 2 0 39.42 23.91 2.2857 -2 -1 1 39.93 3.06 2.2576 -2 0 2 40.43 27.53 2.2313 -1 3 0 41.15 4.72 2.1936 -2 1 2 42.01 6.95 2.1508 0 1 2 42.36 2.28 2.1337 2 -1 1 42.75 10.39 2.1154 -1 -2 2 43.31 13.59 2.0890 1 -1 2 43.39 3.74 2.0857 0 3 0 43.92 3.48 2.0617 2 -2 1 43.96 11.12 2.0598 -2 -1 2 45.32 9.26 2.0009 -2 3 0 45.51 13.21 1.9932 1 -2 2 45.83 6.37 1.9797 2 0 1 46.11 2.72 1.9686 -1 3 1 46.14 6.92 1.9673 -1 2 2 47.28 3.80 1.9227 -2 2 2 48.82 9.16 1.8653 1 2 1 49.75 5.79 1.8329 -2 -2 1 49.86 5.76 1.8290 -3 2 1 49.94 6.80 1.8262 -1 -3 1 50.07 1.55 1.8216 -3 0 1 50.13 7.88 1.8198 2 -3 1 50.69 3.44 1.8011 -3 1 0 50.77 6.22 1.7984 -1 -1 3 51.43 3.99 1.7767 0 3 1 51.44 2.20 1.7764 -3 2 0 51.76 4.09 1.7663 -3 1 2 52.07 14.85 1.7563 0 2 2 52.17 3.81 1.7531 1 -3 2 52.25 5.30 1.7507 -2 -2 2 53.15 1.79 1.7233 0 -1 3 53.57 1.90 1.7107 2 1 1 54.16 10.81 1.6934 2 2 0 54.33 15.70 1.6885 3 0 0 54.85 1.73 1.6737 -1 4 0 54.96 16.72 1.6707 0 0 3 55.15 7.99 1.6654 -3 2 2 55.22 11.33 1.6635 -1 -2 3 55.36 1.70 1.6595 -2 1 3 55.41 9.54 1.6581 1 -4 1 55.62 3.21 1.6523 0 -2 3 56.29 6.16 1.6344 -3 3 1 56.68 1.15 1.6239 -3 -1 1 56.98 2.20 1.6162 2 -1 2 57.10 1.17 1.6132 -2 3 2 57.86 1.64 1.5936 -3 -1 2 57.95 2.84 1.5915 -1 3 2 59.05 3.84 1.5643 0 4 0 59.52 4.78 1.5532 3 -2 1 60.45 10.87 1.5314 -2 4 1 61.05 3.84 1.5179 2 0 2 61.08 3.71 1.5172 -2 -2 3 61.62 2.26 1.5050 -3 0 3 61.63 4.18 1.5050 -2 2 3 61.84 1.27 1.5003 3 1 0 62.41 3.36 1.4879 -3 3 2 62.94 2.71 1.4768 3 -3 1 62.98 1.81 1.4759 -1 2 3 63.65 1.02 1.4619 -2 -3 2 63.65 3.47 1.4619 1 2 2 64.52 1.64 1.4443 2 2 1 65.13 2.77 1.4323 -3 4 0 65.82 5.03 1.4190 -4 2 1 66.59 4.35 1.4044 -3 -2 2 66.90 1.38 1.3986 -4 1 2 67.00 6.70 1.3968 -1 -4 2 68.71 10.61 1.3661 2 -4 2 69.19 1.64 1.3578 -1 -1 4 69.33 1.77 1.3553 -4 2 0 69.37 3.25 1.3546 -4 0 2 69.70 1.82 1.3491 -4 3 1 70.10 5.27 1.3423 -2 0 4 70.69 1.68 1.3326 -2 -1 4 71.26 1.07 1.3234 -2 3 3 71.81 4.66 1.3146 0 -4 3 71.83 1.05 1.3143 -1 -2 4 72.01 1.09 1.3115 -4 3 0 72.07 3.88 1.3104 -1 4 2 72.30 2.27 1.3069 -3 -2 3 72.55 1.27 1.3030 3 1 1 74.13 1.39 1.2791 -1 3 3 74.29 1.88 1.2767 0 -2 4 76.52 1.13 1.2450 2 -3 3 77.80 4.38 1.2277 -2 -4 1 78.12 1.21 1.2234 2 3 1 78.30 5.21 1.2211 1 4 1 79.57 1.53 1.2048 2 -5 2 79.61 2.10 1.2042 2 2 2 79.93 1.37 1.2002 -4 -1 3 80.43 1.35 1.1940 4 -1 1 81.47 2.38 1.1813 -4 4 2 81.90 2.28 1.1763 -3 2 4 82.65 1.10 1.1675 -1 -5 2 82.73 1.43 1.1665 1 -1 4 83.04 1.14 1.1629 -1 2 4 83.07 1.21 1.1627 4 1 0 83.72 1.21 1.1553 3 2 1 84.55 2.12 1.1460 0 -5 3 84.83 1.50 1.1430 4 -4 1 84.90 2.51 1.1422 -3 4 3 85.97 1.76 1.1307 4 0 1 86.83 2.29 1.1217 1 0 4 88.17 1.26 1.1081 -4 -2 3 88.61 1.02 1.1037 -1 5 2 89.32 1.18 1.0968 -4 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.