Calzirtite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080084 Sinclair W, Eggleton R A, McLaughlin G M American Mineralogist 71 (1986) 815-818 Structure refinement of calzirtite from Jacupiranga, Brazil CELL PARAMETERS: 15.2140 15.2140 10.1360 90.000 90.000 90.000 SPACE GROUP: I4_1/acd ATOM X Y Z OCCUPANCY ISO(B) Zr 0.01264 0.01264 0.25000 0.500 0.929 Ti 0.16809 0.16809 0.25000 0.750 0.500 Fe 0.16809 0.16809 0.25000 0.100 0.500 Nb 0.16809 0.16809 0.25000 0.150 0.500 Ca 0.33281 0.33281 0.25000 1.000 0.558 Zr 0.16152 0.01780 0.48578 1.000 0.366 O 0.25000 0.21300 0.12500 1.000 0.869 O 0.25000 0.43030 0.12500 1.000 0.579 O 0.24330 0.07760 0.33090 1.000 0.947 O 0.11350 0.08270 0.12360 1.000 0.947 O 0.06550 0.07950 0.61930 1.000 0.842 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 13 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 115.8046306 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.62 / 11.65 12.05 / 6.02 7.6070 2 0 0 19.34 / 19.39 2.37 / 1.18 4.5847 1 1 2 21.05 / 21.10 1.98 / 0.99 4.2177 2 0 2 22.81 / 22.87 1.68 / 0.84 3.8955 3 2 1 25.51 / 25.57 4.84 / 2.42 3.4892 3 1 2 25.67 / 25.74 6.17 / 3.08 3.4673 4 1 1 26.17 / 26.24 1.35 / 0.68 3.4020 4 2 0 30.51 / 30.59 100.00 / 50.00 2.9273 3 3 2 32.88 / 32.97 1.08 / 0.54 2.7214 5 2 1 35.37 / 35.46 12.61 / 6.31 2.5357 6 0 0 35.39 / 35.48 7.09 / 3.54 2.5340 0 0 4 38.79 / 38.89 1.44 / 0.72 2.3198 5 3 2 40.19 / 40.29 2.08 / 1.04 2.2420 3 1 4 41.64 / 41.75 3.34 / 1.67 2.1673 5 2 3 45.06 / 45.18 1.20 / 0.60 2.0103 6 1 3 46.59 / 46.71 1.04 / 0.52 1.9478 6 4 2 46.70 / 46.82 2.63 / 1.32 1.9436 5 4 3 49.06 / 49.19 2.35 / 1.17 1.8552 7 4 1 50.89 / 51.02 13.82 / 6.91 1.7930 6 6 0 50.90 / 51.04 30.65 / 15.33 1.7924 6 0 4 52.40 / 52.54 1.16 / 0.58 1.7446 6 2 4 55.69 / 55.84 1.22 / 0.61 1.6492 2 0 6 55.75 / 55.90 1.33 / 0.66 1.6475 7 4 3 56.45 / 56.60 1.13 / 0.56 1.6287 9 2 1 57.85 / 58.01 2.24 / 1.12 1.5926 8 5 1 60.50 / 60.67 17.27 / 8.63 1.5290 9 3 2 60.53 / 60.70 10.61 / 5.31 1.5282 3 3 6 63.51 / 63.68 4.81 / 2.40 1.4636 6 6 4 63.91 / 64.09 1.10 / 0.55 1.4554 8 5 3 63.93 / 64.10 1.46 / 0.73 1.4551 7 2 5 67.77 / 67.97 1.50 / 0.75 1.3815 10 1 3 69.66 / 69.86 1.35 / 0.68 1.3487 11 2 1 74.83 / 75.04 2.39 / 1.20 1.2678 12 0 0 74.88 / 75.10 1.78 / 0.89 1.2670 0 0 8 77.91 / 78.14 1.01 / 0.51 1.2252 3 1 8 82.92 / 83.17 2.11 / 1.05 1.1634 9 9 2 82.95 / 83.20 5.49 / 2.74 1.1631 9 3 6 85.57 / 85.84 1.33 / 0.66 1.1340 12 6 0 85.59 / 85.85 1.52 / 0.76 1.1338 12 0 4 85.63 / 85.89 2.13 / 1.06 1.1334 6 0 8 87.71 / 87.98 1.11 / 0.55 1.1118 11 8 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.