Phurcalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060698 Atencio D, Neumann R, Silva A J G C, Mascarenhas Y P The Canadian Mineralogist 29 (1991) 95-105 Phurcalite from Perus, San Paulo, Brazil, and redetermination of its crystal structure Locality: Perus, San Paulo, Brazil CELL PARAMETERS: 17.3930 15.9850 13.5530 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) U 0.34330 0.21370 0.61230 1.000 0.913 U 0.45150 0.21710 0.86880 1.000 0.911 U 0.23740 0.23480 0.86610 1.000 0.871 Ca 0.14560 0.04530 0.03130 1.000 1.369 Ca 0.08980 0.10980 0.28840 1.000 2.184 P 0.15760 0.24660 0.62050 1.000 1.158 P 0.03160 0.19280 0.88770 1.000 0.974 O 0.34180 0.39780 0.09400 1.000 1.448 O 0.34160 0.17440 0.13100 1.000 1.658 O 0.43940 0.11430 0.91600 1.000 1.600 O 0.47210 0.31820 0.81800 1.000 1.448 O 0.22930 0.37270 0.40500 1.000 1.605 O 0.23280 0.34380 0.82800 1.000 1.632 O 0.34430 0.30200 0.27500 1.000 1.421 O 0.20630 0.20440 0.70200 1.000 1.105 O 0.21100 0.26700 0.03100 1.000 1.816 O 0.34580 0.26690 0.94700 1.000 1.211 O 0.47470 0.24100 0.54600 1.000 2.079 O 0.48340 0.16800 0.70400 1.000 2.300 O 0.09840 0.24880 0.35800 1.000 1.158 O 0.08460 0.19730 0.60580 1.000 1.474 O 0.14170 0.16040 0.14100 1.000 1.237 O 0.06050 0.11500 0.93700 1.000 2.579 O 0.47120 0.06600 0.13900 1.000 3.158 O 0.03460 0.48000 0.64700 1.000 2.632 O 0.36300 0.04500 0.39300 1.000 3.421 O 0.28070 0.47200 0.56400 1.000 3.053 O 0.32630 0.00800 0.77500 1.000 3.158 O 0.14000 0.46200 0.21800 1.000 3.948 O 0.60800 0.42700 0.53700 1.000 3.158 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 14 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 143.2678793 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.17 2.50 8.6965 2 0 0 11.07 100.00 7.9925 0 2 0 11.58 15.87 7.6392 2 1 0 12.86 6.06 6.8845 0 2 1 13.30 3.75 6.6548 2 1 1 14.03 1.43 6.3142 1 0 2 15.06 2.79 5.8847 2 2 0 15.09 1.02 5.8726 1 1 2 17.54 2.29 5.0567 3 1 1 17.90 2.78 4.9546 1 2 2 19.54 7.56 4.5434 2 3 0 20.62 4.19 4.3078 2 3 1 20.92 20.80 4.2470 3 1 2 21.17 1.19 4.1958 4 1 0 21.83 1.22 4.0722 1 3 2 22.25 13.00 3.9962 0 4 0 22.61 3.55 3.9329 0 2 3 23.21 10.44 3.8331 0 4 1 23.29 2.60 3.8196 4 2 0 23.61 2.24 3.7684 3 3 1 24.51 2.15 3.6312 2 4 0 26.25 8.61 3.3952 3 3 2 26.30 15.34 3.3883 0 0 4 26.46 1.28 3.3689 4 3 0 26.81 1.39 3.3257 1 0 4 27.85 1.04 3.2035 2 3 3 28.62 21.86 3.1195 0 2 4 28.75 3.25 3.1048 5 2 1 28.83 5.49 3.0973 2 1 4 28.85 25.36 3.0947 5 0 2 29.40 1.48 3.0383 5 1 2 29.85 5.20 2.9932 0 4 3 30.17 1.32 2.9621 3 3 3 30.44 1.31 2.9363 2 2 4 30.51 1.48 2.9297 2 5 1 30.99 33.23 2.8859 5 2 2 32.66 2.22 2.7417 3 5 1 33.64 1.64 2.6642 0 6 0 34.30 5.29 2.6141 0 6 1 34.71 6.23 2.5844 0 4 4 34.83 4.06 2.5760 5 4 1 35.93 1.59 2.4995 2 5 3 36.61 1.42 2.4546 1 6 2 36.73 7.62 2.4468 5 4 2 39.26 1.30 2.2948 0 6 3 39.73 1.38 2.2689 5 4 3 40.45 1.53 2.2301 3 3 5 41.42 1.00 2.1799 2 7 1 41.94 5.98 2.1543 8 1 0 43.09 2.46 2.0991 3 7 1 43.20 1.19 2.0943 0 6 4 43.29 3.55 2.0898 5 6 1 43.36 4.65 2.0867 3 1 6 43.83 1.91 2.0655 5 2 5 44.89 2.08 2.0190 5 6 2 45.04 2.31 2.0130 8 3 0 45.72 1.43 1.9842 2 7 3 45.91 2.70 1.9768 0 8 1 46.38 2.19 1.9575 3 3 6 46.64 1.54 1.9474 3 5 5 47.28 1.32 1.9227 3 7 3 47.46 4.08 1.9156 5 6 3 47.74 1.10 1.9050 1 8 2 47.87 1.69 1.9001 0 6 5 48.02 4.57 1.8945 5 0 6 48.27 1.78 1.8852 5 4 5 49.44 9.66 1.8434 5 2 6 49.91 2.62 1.8274 0 8 3 50.18 3.48 1.8179 8 1 4 51.26 1.69 1.7822 8 5 1 52.62 1.90 1.7393 10 0 0 52.91 1.84 1.7306 8 3 4 53.30 3.36 1.7186 5 8 1 53.53 3.57 1.7119 5 4 6 53.95 2.09 1.6995 10 2 0 54.14 1.37 1.6941 0 0 8 54.91 1.16 1.6722 3 7 5 55.07 2.12 1.6675 5 6 5 55.44 2.33 1.6573 0 2 8 56.92 1.98 1.6177 5 8 3 57.28 1.09 1.6084 0 8 5 57.81 1.19 1.5948 10 4 0 59.24 1.34 1.5598 0 4 8 59.76 2.12 1.5473 10 0 4 60.99 3.17 1.5191 10 2 4 63.75 1.42 1.4599 5 8 5 64.52 1.40 1.4442 5 10 1 64.59 1.21 1.4429 10 4 4 65.34 1.06 1.4281 5 6 7 67.77 1.23 1.3828 5 10 3 72.22 1.53 1.3082 13 1 2 72.37 1.02 1.3058 10 8 1 76.35 1.26 1.2474 5 2 10 79.96 1.08 1.1998 10 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.