Ashburtonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110003 Grice J D, Nickel E H, Gault R A American Mineralogist 76 (1991) 1701-1707 Ashburtonite, a new bicarbonate-silicate mineral from Ashburton Downs, Western Australia: Description and structure determination _database_code_amcsd 0001412 CELL PARAMETERS: 14.1890 14.1890 6.0990 90.000 90.000 90.000 SPACE GROUP: I4/m ATOM X Y Z OCCUPANCY ISO(B) Si 0.11670 0.10640 0.50000 1.000 0.605 Cu 0.25000 0.25000 0.25000 1.000 0.958 Pb 0.21321 0.03767 0.00000 1.000 1.050 C 0.43800 0.85900 0.00000 1.000 3.632 O 0.16370 0.14550 0.72450 1.000 0.869 O 0.30270 0.18050 0.00000 1.000 0.790 O 0.00620 0.13050 0.50000 1.000 1.526 O 0.35050 0.86410 0.00000 1.000 5.027 O 0.48390 0.85560 0.17820 1.000 6.317 Cl 0.00000 0.00000 0.00000 1.000 1.421 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 13 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 57.97374733 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.81 53.29 10.0331 1 1 0 12.48 28.24 7.0945 2 0 0 15.82 62.92 5.6033 1 0 1 17.68 20.30 5.0166 2 2 0 19.79 7.42 4.4870 3 1 0 19.79 52.01 4.4870 1 3 0 20.19 34.42 4.3972 1 2 1 20.19 5.68 4.3972 2 1 1 23.81 1.27 3.7375 3 0 1 25.10 23.95 3.5473 4 0 0 26.65 4.34 3.3444 3 3 0 26.96 2.14 3.3067 3 2 1 26.96 97.86 3.3067 2 3 1 28.13 25.24 3.1728 2 4 0 29.29 16.45 3.0495 0 0 2 29.81 80.55 2.9971 4 1 1 29.81 3.47 2.9971 1 4 1 30.64 8.58 2.9177 1 1 2 31.94 10.92 2.8016 2 0 2 32.17 23.61 2.7827 5 1 0 34.42 59.94 2.6058 2 2 2 34.87 29.10 2.5729 5 0 1 35.60 4.64 2.5221 3 1 2 35.60 11.60 2.5221 1 3 2 35.80 15.53 2.5083 4 4 0 36.94 12.68 2.4334 3 5 0 37.17 6.84 2.4188 5 2 1 37.17 2.80 2.4188 2 5 1 38.95 1.46 2.3125 4 0 2 40.01 20.63 2.2534 3 3 2 40.20 1.36 2.2435 2 6 0 41.05 14.19 2.1986 4 2 2 41.44 5.13 2.1787 6 1 1 41.44 7.62 2.1787 1 6 1 43.45 1.06 2.0827 5 4 1 43.45 26.33 2.0827 4 5 1 44.05 18.05 2.0555 5 1 2 45.05 6.95 2.0124 1 0 3 45.19 1.99 2.0066 5 5 0 45.19 9.94 2.0066 1 7 0 45.38 15.19 1.9984 6 3 1 45.38 8.84 1.9984 3 6 1 46.13 1.64 1.9677 4 6 0 46.13 14.63 1.9677 6 4 0 46.93 6.72 1.9361 1 2 3 47.25 6.33 1.9235 7 0 1 47.82 13.00 1.9020 3 5 2 48.73 1.13 1.8688 6 0 2 48.89 7.10 1.8631 7 3 0 49.07 6.63 1.8565 2 7 1 50.50 2.89 1.8071 6 2 2 50.50 4.04 1.8071 2 6 2 50.53 12.71 1.8062 2 3 3 52.26 11.95 1.7504 4 1 3 52.56 1.36 1.7411 6 5 1 52.56 1.16 1.7411 5 6 1 53.24 1.83 1.7207 2 8 0 54.25 9.86 1.6909 1 8 1 54.25 5.09 1.6909 7 4 1 54.76 11.75 1.6763 1 7 2 54.76 2.17 1.6763 5 5 2 54.91 1.91 1.6722 6 6 0 55.59 1.64 1.6534 6 4 2 55.59 20.96 1.6534 4 6 2 55.61 8.76 1.6527 5 0 3 57.23 1.65 1.6096 5 2 3 58.01 4.20 1.5899 7 3 2 58.94 5.15 1.5669 9 1 0 60.37 2.32 1.5332 8 0 2 60.40 1.84 1.5326 6 1 3 60.40 1.65 1.5326 1 6 3 60.74 7.38 1.5247 0 0 4 61.52 1.31 1.5074 1 1 4 61.92 6.49 1.4986 8 2 2 61.94 6.52 1.4981 4 5 3 62.05 2.47 1.4957 3 9 0 62.21 1.10 1.4922 7 6 1 62.21 9.89 1.4922 9 2 1 62.21 1.48 1.4922 6 7 1 63.47 5.17 1.4657 6 3 3 63.47 3.07 1.4657 3 6 3 63.73 2.50 1.4603 8 5 1 63.73 3.98 1.4603 5 8 1 63.80 1.27 1.4589 2 2 4 64.55 3.62 1.4437 1 3 4 64.97 1.87 1.4354 7 0 3 65.82 2.11 1.4189 8 6 0 65.82 6.36 1.4189 6 8 0 66.43 1.80 1.4073 8 4 2 66.43 2.58 1.4073 4 8 2 66.45 2.65 1.4069 2 7 3 66.71 1.15 1.4021 4 9 1 66.78 3.35 1.4008 4 0 4 67.17 6.46 1.3937 9 1 2 67.29 3.16 1.3913 10 2 0 67.29 2.86 1.3913 2 10 0 67.51 1.32 1.3874 3 3 4 68.18 1.32 1.3755 10 1 1 68.24 2.86 1.3743 2 4 4 70.07 1.81 1.3428 3 9 2 70.41 3.94 1.3372 5 1 4 70.81 4.24 1.3306 1 8 3 70.81 2.81 1.3306 7 4 3 71.06 6.22 1.3265 3 10 1 71.63 2.72 1.3174 10 4 0 72.49 1.69 1.3039 8 7 1 72.55 3.70 1.3029 4 4 4 73.26 2.87 1.2921 3 5 4 73.63 1.37 1.2865 10 0 2 73.63 7.12 1.2865 8 6 2 73.63 2.22 1.2865 6 8 2 73.90 3.39 1.2824 9 6 1 75.31 2.26 1.2620 11 0 1 75.74 1.76 1.2559 5 9 2 77.84 4.68 1.2271 9 2 3 78.84 2.73 1.2140 1 7 4 79.20 2.36 1.2094 4 10 2 79.22 1.73 1.2091 5 8 3 79.22 1.32 1.2091 8 5 3 79.53 4.34 1.2052 6 4 4 80.84 2.54 1.1890 11 4 1 81.59 2.46 1.1800 7 3 4 82.07 1.28 1.1743 11 5 0 82.85 3.05 1.1651 2 3 5 83.57 1.72 1.1569 1 12 1 83.99 1.49 1.1522 9 7 2 84.22 3.22 1.1497 4 1 5 84.93 1.87 1.1419 7 10 1 86.05 3.58 1.1298 3 10 3 86.93 1.80 1.1207 5 0 5 87.41 1.10 1.1158 8 7 3 88.18 1.00 1.1080 10 8 0 88.74 5.17 1.1024 12 0 2 88.76 1.94 1.1022 9 6 3 89.42 1.70 1.0958 11 5 2 89.74 2.65 1.0928 9 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.