Phosphohedyphane Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110037 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 _database_code_amcsd 0004255 CELL PARAMETERS: 9.8630 9.8630 7.2080 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: 161.6738523 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.36 17.66 8.5416 1 0 0 16.09 1.27 5.5087 1 0 1 17.99 8.48 4.9315 1 1 0 20.80 7.21 4.2708 2 0 0 21.84 50.33 4.0701 1 1 1 24.22 2.62 3.6743 2 0 1 24.70 26.83 3.6040 0 0 2 26.85 7.79 3.3205 1 0 2 27.63 5.55 3.2284 1 2 0 27.63 7.86 3.2284 2 1 0 30.34 48.04 2.9464 1 2 1 30.34 51.96 2.9464 2 1 1 30.73 32.62 2.9098 1 1 2 31.42 20.47 2.8472 3 0 0 32.51 1.55 2.7543 2 0 2 37.40 8.83 2.4047 1 2 2 37.40 2.48 2.4047 2 1 2 37.98 3.24 2.3690 1 3 0 37.98 2.30 2.3690 3 1 0 40.06 1.42 2.2506 1 3 1 41.82 16.01 2.1599 1 1 3 42.33 12.28 2.1354 4 0 0 44.52 11.60 2.0350 2 2 2 45.84 2.31 1.9796 1 3 2 45.84 6.52 1.9796 3 1 2 46.33 3.85 1.9596 2 3 0 47.15 14.79 1.9275 1 2 3 47.15 12.95 1.9275 2 1 3 48.12 14.89 1.8909 2 3 1 48.12 8.68 1.8909 3 2 1 48.86 1.61 1.8639 1 4 0 48.86 4.91 1.8639 4 1 0 49.62 19.98 1.8371 4 0 2 50.66 7.55 1.8020 0 0 4 53.21 2.35 1.7216 2 3 2 57.06 1.36 1.6142 2 4 0 57.50 5.69 1.6027 3 3 1 58.67 2.37 1.5735 1 2 4 58.67 1.22 1.5735 2 1 4 59.92 2.16 1.5437 5 0 2 60.33 1.21 1.5341 5 1 0 60.84 3.93 1.5227 3 0 4 61.02 4.31 1.5186 2 3 3 61.02 4.45 1.5186 3 2 3 61.83 4.60 1.5005 1 5 1 61.83 5.90 1.5005 5 1 1 62.06 2.64 1.4956 3 3 2 63.11 1.38 1.4732 2 4 2 63.11 2.15 1.4732 4 2 2 65.03 1.37 1.4342 3 1 4 66.21 1.50 1.4116 5 1 2 66.60 1.33 1.4042 3 4 0 67.72 2.02 1.3837 1 1 5 68.08 5.96 1.3772 4 0 4 69.25 2.70 1.3567 3 3 3 70.02 1.57 1.3438 2 5 1 70.02 3.57 1.3438 5 2 1 71.07 1.31 1.3264 2 3 4 71.22 2.04 1.3240 6 0 2 71.70 3.09 1.3163 1 2 5 71.70 3.73 1.3163 2 1 5 72.20 2.98 1.3084 3 4 2 73.03 2.09 1.2955 4 1 4 73.03 1.07 1.2955 1 4 4 73.20 2.67 1.2930 1 5 3 73.20 2.84 1.2930 5 1 3 73.94 2.16 1.2818 1 6 1 73.94 1.39 1.2818 6 1 1 74.15 1.45 1.2788 2 5 2 77.41 1.06 1.2329 4 4 0 79.76 1.12 1.2023 4 2 4 79.84 1.01 1.2013 0 0 6 80.87 2.58 1.1886 5 2 3 82.67 1.71 1.1672 1 1 6 83.19 2.64 1.1612 2 3 5 83.19 1.32 1.1612 3 2 5 84.63 1.25 1.1451 1 6 3 88.21 1.28 1.1076 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.