Zigrasite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120143 Hawthorne F C, Simmons W B Mineralogical Magazine 74 (2010) 567-575 The crystal structure of zigrasite, MgZr(PO4)2(H2O)4, a heteropolyhedral framework structure Locality: Newry, Oxford County, Maine, USA _database_code_amcsd 0014605 CELL PARAMETERS: 5.3070 9.3410 9.6380 97.330 91.500 90.500 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Zr 0.25362 0.74773 0.49040 1.000 0.627 P 0.26500 0.45008 0.68108 1.000 1.019 P 0.23232 0.06111 0.32252 1.000 0.971 Mg 0.00000 0.00000 0.00000 1.000 1.461 Mg 0.50000 0.50000 0.00000 1.000 1.571 O 0.31390 0.59030 0.61810 1.000 1.848 O 0.24020 0.48460 0.83890 1.000 1.555 O 0.48450 0.34580 0.64750 1.000 1.540 O 0.02200 0.37650 0.61760 1.000 1.800 O 0.00480 0.15460 0.36860 1.000 1.729 O 0.25390 0.05570 0.16410 1.000 1.484 O 0.47200 0.12730 0.39590 1.000 1.587 O 0.19090 -0.09290 0.36000 1.000 1.579 O 0.27100 0.87010 0.89350 1.000 1.950 O 0.13770 0.16310 0.89470 1.000 2.448 O 0.23050 0.39420 0.11490 1.000 2.171 O 0.34670 0.68780 0.08190 1.000 2.471 H 0.43600 0.91200 0.87700 1.000 6.632 H 0.20300 0.81900 0.80500 1.000 6.632 H 0.13500 0.26000 0.94700 1.000 6.632 H 0.11200 0.15600 0.79300 1.000 6.632 H 0.07500 0.44900 0.13300 1.000 6.632 H 0.27300 0.36000 0.20500 1.000 6.632 H 0.32000 0.76400 0.02200 1.000 6.632 H 0.42000 0.71700 0.17600 1.000 6.632 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 13.20435737 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.25 100.00 9.5556 0 0 1 18.57 17.03 4.7778 0 0 2 19.18 3.62 4.6278 -1 1 0 19.38 39.95 4.5795 1 1 0 20.21 66.18 4.3945 0 -2 1 20.99 2.72 4.2318 1 -1 1 21.67 77.35 4.1014 -1 1 1 22.24 42.02 3.9965 1 1 1 25.01 44.30 3.5610 0 -2 2 25.75 2.40 3.4598 -1 -1 2 27.36 37.52 3.2598 -1 1 2 28.14 48.82 3.1712 1 1 2 28.36 1.22 3.1474 1 2 1 28.50 3.71 3.1316 0 2 2 31.57 1.51 2.8342 0 3 1 32.00 16.90 2.7968 0 -2 3 32.82 4.31 2.7285 -1 -1 3 32.83 1.20 2.7283 -1 2 2 33.40 14.35 2.6830 -1 3 0 33.51 13.68 2.6741 1 -1 3 33.76 14.78 2.6547 1 3 0 33.79 16.28 2.6524 2 0 0 33.81 14.49 2.6510 1 -3 1 33.91 13.18 2.6436 -1 -3 1 34.82 9.00 2.5763 -1 1 3 34.85 3.32 2.5741 -2 0 1 35.08 1.06 2.5582 -2 1 0 35.37 2.02 2.5378 2 0 1 36.21 7.05 2.4806 0 2 3 36.79 1.44 2.4429 1 -3 2 37.65 1.29 2.3889 0 0 4 37.90 1.77 2.3740 0 -3 3 38.36 2.23 2.3466 -2 0 2 40.11 4.82 2.2480 -1 3 2 40.20 1.25 2.2432 0 -2 4 40.88 2.90 2.2075 1 3 2 41.07 7.71 2.1979 -1 -1 4 41.08 3.96 2.1972 0 -4 2 41.27 1.76 2.1877 0 4 1 41.34 3.29 2.1841 2 2 1 41.50 3.25 2.1760 -1 -3 3 41.86 1.86 2.1581 1 -1 4 41.86 4.56 2.1579 1 -3 3 42.26 4.21 2.1386 -2 -2 2 42.73 2.94 2.1159 2 -2 2 43.31 1.59 2.0891 -1 1 4 43.81 3.65 2.0664 -2 0 3 44.16 12.56 2.0507 -2 2 2 44.26 1.40 2.0463 1 1 4 44.86 3.63 2.0205 0 2 4 45.08 5.40 2.0112 2 0 3 45.38 5.92 1.9987 0 -4 3 45.39 13.08 1.9983 2 2 2 45.66 2.30 1.9867 0 4 2 47.20 2.38 1.9255 1 3 3 47.58 2.15 1.9111 0 0 5 47.65 1.34 1.9086 2 -2 3 48.50 2.64 1.8770 1 -3 4 49.61 3.99 1.8376 -2 2 3 50.10 3.86 1.8209 -1 -1 5 50.97 3.82 1.7918 1 -1 5 51.11 4.44 1.7870 2 2 3 51.31 8.56 1.7805 0 -4 4 51.88 2.85 1.7624 1 -5 1 52.11 1.94 1.7552 -2 4 0 52.12 1.09 1.7548 -1 -5 1 52.24 1.81 1.7509 2 -4 1 52.55 1.10 1.7414 -2 -4 1 52.79 1.48 1.7341 2 4 0 52.83 1.84 1.7330 3 1 0 52.93 2.75 1.7299 -2 -2 4 53.24 1.46 1.7207 -3 -1 1 53.47 2.26 1.7135 -3 1 1 53.55 3.12 1.7113 1 -5 2 53.60 8.01 1.7098 -1 -5 2 53.80 3.13 1.7038 -1 3 4 53.84 7.21 1.7026 -2 4 1 54.07 2.14 1.6962 2 -2 4 54.16 1.52 1.6935 -1 5 1 54.21 2.72 1.6920 0 2 5 54.27 5.53 1.6902 3 1 1 54.78 1.05 1.6757 1 3 4 54.87 6.68 1.6731 2 4 1 55.68 3.13 1.6509 -1 -3 5 56.18 3.96 1.6372 -3 1 2 56.30 1.23 1.6340 3 -1 2 56.46 5.86 1.6299 -2 2 4 56.85 1.30 1.6195 -1 -5 3 56.98 3.26 1.6162 1 -5 3 57.33 1.04 1.6071 -2 4 2 57.48 1.21 1.6032 3 1 2 57.55 1.28 1.6014 -2 -4 3 57.90 3.08 1.5926 0 0 6 57.96 1.69 1.5911 2 -4 3 58.18 2.58 1.5856 2 2 4 58.56 1.31 1.5763 0 -4 5 58.67 1.05 1.5737 2 4 2 58.70 1.32 1.5729 1 5 2 58.77 3.15 1.5712 -2 0 5 58.99 2.82 1.5658 0 4 4 59.40 1.44 1.5559 -3 -1 3 59.40 3.90 1.5559 0 -6 1 59.80 1.34 1.5465 -1 -1 6 59.97 1.29 1.5426 -3 3 0 60.40 3.52 1.5325 3 -3 1 60.48 4.92 1.5307 2 0 5 60.59 1.07 1.5282 -3 -3 1 60.67 2.82 1.5265 3 3 0 60.71 1.50 1.5256 3 -1 3 62.21 1.15 1.4922 -3 -3 2 62.33 1.58 1.4897 -1 3 5 62.50 1.12 1.4860 -2 -4 4 63.28 1.56 1.4696 -1 5 3 63.39 3.53 1.4673 1 3 5 64.39 2.78 1.4469 -1 -3 6 65.15 2.41 1.4319 1 -3 6 66.56 1.90 1.4049 3 -1 4 68.85 1.59 1.3637 -2 -4 5 69.22 1.84 1.3573 0 -2 7 69.70 1.13 1.3491 2 0 6 69.85 2.17 1.3466 2 -6 1 70.15 2.12 1.3415 -2 6 0 70.39 2.33 1.3375 -2 -6 1 70.95 1.12 1.3284 1 5 4 71.01 1.65 1.3274 2 6 0 71.08 3.18 1.3262 4 0 0 71.13 1.26 1.3255 2 -6 2 71.36 1.53 1.3218 -2 -6 2 71.56 1.27 1.3186 -4 0 1 71.81 1.02 1.3146 -1 3 6 73.04 1.52 1.2954 -1 1 7 73.55 1.51 1.2878 -1 7 0 74.06 1.24 1.2801 -1 -3 7 74.19 2.00 1.2781 1 1 7 74.75 1.33 1.2700 -4 -2 1 74.80 2.29 1.2693 4 -2 1 75.11 1.83 1.2648 3 -5 2 75.24 1.00 1.2629 -3 -5 2 75.67 1.28 1.2568 -1 7 1 76.31 1.38 1.2478 1 7 1 76.86 1.76 1.2403 0 4 6 77.01 1.28 1.2383 4 -2 2 77.83 1.22 1.2272 -3 -5 3 78.37 1.01 1.2201 -2 -2 7 81.78 1.49 1.1776 -3 3 5 85.15 1.29 1.1394 3 5 3 89.62 1.09 1.0939 0 8 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.