Westerveldite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R060507 Lyman P S, Prewitt C T Acta Crystallographica B40 (1984) 14-20 Room- and high-pressure crystal chemistry of CoAs and FeAs Locality: synthetic Note: anisoB's taken from ICSD Sample: Pna2_1 refinement, P = .0001 GPa CELL PARAMETERS: 5.4050 5.9710 3.3640 90.000 90.000 90.000 SPACE GROUP: Pna2_1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00316 0.19929 0.25000 1.000 0.530 As 0.19923 0.57736 0.25120 1.000 0.452 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 100.2980149 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 30.50 7.06 2.9309 0 1 1 34.31 47.06 2.6133 1 2 0 34.82 100.00 2.5765 1 1 1 36.49 3.91 2.4621 2 1 0 42.93 15.30 2.1068 2 0 1 43.87 36.55 2.0638 1 2 1 45.26 37.08 2.0036 2 2 0 45.66 76.53 1.9868 2 1 1 48.76 10.95 1.8677 1 3 0 53.10 18.44 1.7249 3 1 0 53.21 3.93 1.7214 2 2 1 53.49 39.87 1.7130 0 3 1 54.56 27.97 1.6820 0 0 2 57.51 5.83 1.6026 2 3 0 59.97 2.79 1.5425 3 2 0 60.30 7.38 1.5349 3 1 1 64.39 3.27 1.4468 2 3 1 64.79 8.11 1.4389 1 4 0 66.06 12.64 1.4144 1 2 2 66.71 1.26 1.4022 3 2 1 67.43 1.19 1.3888 2 1 2 69.57 4.19 1.3513 4 0 0 70.50 1.89 1.3357 3 3 0 71.29 2.26 1.3229 1 4 1 71.60 1.94 1.3179 4 1 0 72.31 1.86 1.3067 2 4 0 73.52 14.69 1.2882 2 2 2 75.88 5.29 1.2539 4 0 1 76.17 4.65 1.2499 1 3 2 77.84 3.23 1.2271 4 1 1 79.61 9.94 1.2042 3 1 2 82.77 4.30 1.1661 1 5 0 83.28 3.68 1.1603 2 3 2 83.65 3.35 1.1561 4 2 1 84.24 1.60 1.1495 3 4 0 85.39 1.91 1.1369 3 2 2 86.47 2.02 1.1254 0 5 1 87.19 3.76 1.1180 4 3 0 88.81 4.58 1.1018 1 5 1 89.67 6.33 1.0934 1 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.