Nacrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100066 Zhukhlistov A P Crystallography Reports 53 (2008) 76-82 Crystal structure of nacrite from the electron diffraction data _database_code_amcsd 0012394 CELL PARAMETERS: 8.9060 5.1500 14.6180 90.000 100.710 90.000 SPACE GROUP: Cc ATOM X Y Z OCCUPANCY ISO(B) Al 0.32750 -0.07030 -0.00020 1.000 0.642 Al 0.16280 0.42450 0.00040 1.000 0.599 Si 0.06320 0.27960 0.18970 1.000 0.614 Si 0.23420 -0.23440 0.19070 1.000 0.658 O 0.13490 0.00110 0.22150 1.000 0.851 O 0.18090 0.50270 0.23620 1.000 0.752 O 0.41190 -0.19250 0.23710 1.000 0.949 O 0.02140 0.31110 0.07880 1.000 0.766 O 0.21430 -0.26200 0.07940 1.000 0.810 Oh 0.32710 0.23790 0.07480 1.000 0.740 Oh 0.16400 0.11530 -0.06600 1.000 0.969 Oh 0.28530 -0.37930 -0.06500 1.000 0.777 Oh 0.47720 0.04320 -0.06510 1.000 0.955 H 0.42600 0.31800 0.09600 1.000 3.313 H 0.59900 0.41000 0.37800 1.000 3.436 H 0.30000 0.34600 0.38000 1.000 2.779 H 0.49900 -0.11400 0.38000 1.000 2.756 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 4 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 8.512003075 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.32 100.00 7.1817 0 0 2 20.01 33.14 4.4384 1 1 0 20.30 41.83 4.3754 2 0 0 20.38 30.38 4.3580 -1 1 1 21.50 50.29 4.1321 1 1 1 21.73 4.28 4.0895 -2 0 2 22.53 9.53 3.9455 -1 1 2 24.55 8.23 3.6258 1 1 2 24.79 62.17 3.5908 0 0 4 25.74 16.05 3.4616 2 0 2 26.06 16.81 3.4196 -1 1 3 28.69 6.26 3.1120 1 1 3 29.09 17.65 3.0696 -2 0 4 30.51 5.71 2.9299 -1 1 4 33.55 1.31 2.6712 1 1 4 34.84 1.63 2.5750 0 2 0 34.89 4.70 2.5717 -3 1 1 35.15 1.17 2.5528 2 0 4 35.36 2.28 2.5381 3 1 0 35.42 9.07 2.5346 0 2 1 35.56 2.79 2.5248 -3 1 2 35.59 5.88 2.5225 -1 1 5 36.95 32.31 2.4329 3 1 1 37.09 25.30 2.4239 0 2 2 37.32 32.68 2.4095 -3 1 3 37.57 6.65 2.3939 0 0 6 38.92 3.82 2.3142 1 1 5 39.52 4.09 2.2800 3 1 2 39.75 3.08 2.2678 0 2 3 40.05 5.57 2.2513 -3 1 4 41.44 1.08 2.1790 -2 2 2 42.95 3.42 2.1060 3 1 3 43.23 7.28 2.0926 0 2 4 43.60 5.47 2.0759 -3 1 5 44.30 1.92 2.0447 -4 0 4 45.53 1.32 1.9921 4 0 2 46.01 2.51 1.9728 -2 2 4 46.50 1.75 1.9529 2 0 6 46.71 1.69 1.9447 2 2 3 47.07 11.46 1.9307 3 1 4 47.41 10.64 1.9174 0 2 5 47.83 8.63 1.9017 -3 1 6 49.48 2.07 1.8422 -2 2 5 50.33 3.72 1.8129 2 2 4 50.86 3.79 1.7954 0 0 8 51.05 1.06 1.7889 -4 0 6 51.78 4.33 1.7657 3 1 5 52.17 2.41 1.7533 0 2 6 52.63 2.82 1.7391 -3 1 7 52.90 2.69 1.7308 4 0 4 53.60 1.44 1.7098 -2 2 6 54.63 2.26 1.6801 -1 3 1 54.73 2.51 1.6772 -4 2 2 55.08 3.73 1.6672 4 2 0 55.39 1.93 1.6588 -5 1 3 55.45 1.42 1.6571 5 1 0 55.59 1.23 1.6532 -1 3 2 56.56 2.89 1.6272 1 3 2 56.99 4.08 1.6159 3 1 6 57.06 3.15 1.6142 5 1 1 57.33 2.03 1.6072 -1 3 3 57.42 2.73 1.6047 0 2 7 57.92 4.93 1.5922 -3 1 8 58.75 2.33 1.5716 1 3 3 59.40 1.69 1.5560 2 2 6 60.30 2.18 1.5348 -4 0 8 62.50 14.28 1.4860 -3 3 1 62.59 7.77 1.4841 -6 0 2 62.65 5.91 1.4828 3 1 7 63.13 6.40 1.4728 0 2 8 63.30 2.14 1.4692 -4 2 6 63.50 3.78 1.4650 -2 2 8 63.66 5.62 1.4617 -3 1 9 63.85 2.09 1.4577 3 3 1 64.10 2.83 1.4527 -3 3 3 64.32 1.61 1.4484 -6 0 4 64.71 2.01 1.4404 2 2 7 64.92 1.41 1.4363 0 0 10 65.93 1.21 1.4168 -5 1 7 67.91 1.58 1.3802 6 0 2 68.07 2.18 1.3774 3 3 3 68.55 1.52 1.3689 -3 3 5 68.75 3.78 1.3654 3 1 8 69.19 1.07 1.3578 -2 2 9 69.26 2.35 1.3565 0 2 9 69.83 2.44 1.3469 -3 1 10 70.51 1.02 1.3356 2 2 8 71.57 1.37 1.3183 -4 0 10 73.68 1.17 1.2858 -6 2 2 74.31 1.44 1.2764 4 0 8 74.81 4.35 1.2691 6 2 0 74.94 3.38 1.2673 0 4 2 75.28 4.40 1.2624 -6 2 4 75.29 2.68 1.2622 3 1 9 75.61 1.00 1.2576 -3 3 7 75.84 2.55 1.2544 0 2 10 76.45 3.17 1.2460 -3 1 11 76.64 2.21 1.2433 0 4 3 77.25 1.48 1.2351 -7 1 2 77.27 1.55 1.2348 -5 3 1 77.49 1.03 1.2318 -7 1 3 77.68 1.50 1.2293 -7 1 1 79.24 1.30 1.2089 -5 3 4 79.41 1.77 1.2067 2 4 2 80.19 1.28 1.1969 0 0 12 81.56 1.27 1.1803 6 2 3 82.69 1.17 1.1670 -6 2 7 82.90 1.04 1.1646 0 2 11 85.10 1.48 1.1400 6 2 4 85.67 1.03 1.1339 0 4 6 89.96 1.61 1.0906 0 4 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.