Phosphohedyphane Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060733 Kampf A R, Steele I M, Jenkins R A American Mineralogist 91 (2006) 1909-1917 Phosphohedyphane, Ca2Pb3(PO4)3Cl, the phosphate analogue of hedyphane: Description and crystal structure Locality: Capitana mine, Copiapo, Atacama Province, Chile CELL PARAMETERS: 9.8570 9.8570 7.1360 90.000 90.000 120.000 SPACE GROUP: P6_3/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.33333 0.66667 0.00680 0.919 1.105 Pb 0.33333 0.66667 0.00680 0.081 1.105 Pb 0.25740 0.00830 0.25000 1.000 1.184 P 0.41920 0.38680 0.25000 0.907 0.790 As 0.41920 0.38680 0.25000 0.093 0.790 O 0.36770 0.50990 0.25000 1.000 1.263 O 0.60290 0.46810 0.25000 1.000 1.342 O 0.36400 0.28010 0.07610 1.000 2.053 Cl 0.00000 0.00000 0.00000 1.000 1.342 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 164.3523218 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.36 17.74 8.5364 1 0 0 16.19 1.26 5.4750 1 0 1 18.00 8.52 4.9285 1 1 0 20.81 7.24 4.2682 2 0 0 21.92 50.21 4.0553 1 1 1 24.30 2.61 3.6630 2 0 1 24.96 26.31 3.5680 0 0 2 27.09 7.67 3.2920 1 0 2 27.65 5.57 3.2265 1 2 0 27.65 7.90 3.2265 2 1 0 30.40 48.04 2.9399 1 2 1 30.40 51.96 2.9399 2 1 1 30.94 32.20 2.8901 1 1 2 31.44 20.56 2.8455 3 0 0 32.71 1.53 2.7375 2 0 2 37.58 8.74 2.3931 1 2 2 37.58 2.47 2.3931 2 1 2 38.01 3.25 2.3676 1 3 0 38.01 2.31 2.3676 3 1 0 40.13 1.42 2.2471 1 3 1 42.18 15.68 2.1422 1 1 3 42.35 12.34 2.1341 4 0 0 44.69 11.52 2.0277 2 2 2 46.01 2.30 1.9728 1 3 2 46.01 6.49 1.9728 3 1 2 46.36 3.86 1.9584 2 3 0 47.49 14.55 1.9146 1 2 3 47.49 12.74 1.9146 2 1 3 48.18 14.91 1.8886 2 3 1 48.18 8.70 1.8886 3 2 1 48.89 1.62 1.8628 1 4 0 48.89 4.93 1.8628 4 1 0 49.79 19.89 1.8315 4 0 2 51.21 7.33 1.7840 0 0 4 53.37 2.34 1.7168 2 3 2 57.09 1.36 1.6132 2 4 0 57.57 5.71 1.6010 3 3 1 59.18 2.31 1.5612 1 2 4 59.18 1.19 1.5612 2 1 4 60.08 2.16 1.5401 5 0 2 60.37 1.21 1.5332 5 1 0 61.31 4.27 1.5119 2 3 3 61.31 4.40 1.5119 3 2 3 61.33 3.85 1.5115 3 0 4 61.90 4.61 1.4990 1 5 1 61.90 5.91 1.4990 5 1 1 62.21 2.64 1.4923 3 3 2 63.26 1.38 1.4700 2 4 2 63.26 2.14 1.4700 4 2 2 65.51 1.34 1.4248 3 1 4 66.36 1.50 1.4086 5 1 2 66.64 1.33 1.4034 3 4 0 68.44 1.97 1.3709 1 1 5 68.56 5.86 1.3687 4 0 4 69.54 2.68 1.3518 3 3 3 70.09 1.57 1.3425 2 5 1 70.09 3.58 1.3425 5 2 1 71.37 2.03 1.3215 6 0 2 71.54 1.29 1.3188 2 3 4 72.36 2.98 1.3060 3 4 2 72.41 3.63 1.3052 2 1 5 72.41 3.01 1.3052 1 2 5 73.49 2.65 1.2887 1 5 3 73.49 2.82 1.2887 5 1 3 73.50 2.06 1.2884 4 1 4 73.50 1.06 1.2884 1 4 4 74.02 2.16 1.2807 1 6 1 74.02 1.40 1.2807 6 1 1 74.31 1.45 1.2765 2 5 2 77.46 1.06 1.2321 4 4 0 80.22 1.10 1.1966 4 2 4 81.15 2.57 1.1852 5 2 3 83.64 1.66 1.1561 1 1 6 83.88 1.29 1.1534 3 2 5 83.88 2.59 1.1534 2 3 5 84.92 1.24 1.1420 1 6 3 88.68 1.27 1.1030 3 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.