Crookesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061025 Eriksson L, Werner P E, Berger R, Meerschaut A Journal of Solid State Chemistry 90 (1991) 61-68 Structure refinement of TlCu7Se4 from X-ray powder profile data Locality: synthetic Sample: GH Note: Cell parameters are an average of Table 1 values CELL PARAMETERS: 10.4140 10.4140 3.9270 90.000 90.000 90.000 SPACE GROUP: I4/m ATOM X Y Z OCCUPANCY ISO(B) Tl 0.00000 0.00000 0.00000 1.000 1.000 Cu 0.02240 0.36670 0.00000 1.000 0.700 Cu 0.32130 0.21870 0.00000 0.750 0.700 Se 0.24530 0.43200 0.00000 1.000 0.600 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 92.06554869 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.03 12.49 5.2070 2 0 0 24.17 3.53 3.6819 2 2 0 24.22 6.40 3.6744 1 0 1 27.08 9.03 3.2932 1 3 0 27.08 71.28 3.2932 3 1 0 29.76 30.06 3.0022 2 1 1 29.76 69.94 3.0022 1 2 1 34.45 29.25 2.6035 4 0 0 34.48 76.67 2.6009 3 0 1 36.61 16.30 2.4546 3 3 0 38.67 8.59 2.3286 4 2 0 38.67 1.06 2.3286 2 4 0 38.70 31.20 2.3267 3 2 1 38.70 16.16 2.3267 2 3 1 42.56 7.05 2.1243 1 4 1 42.56 71.83 2.1243 4 1 1 44.35 5.31 2.0424 5 1 0 46.24 44.94 1.9635 0 0 2 49.54 30.08 1.8400 4 3 1 49.54 34.39 1.8400 5 0 1 49.62 1.60 1.8372 2 0 2 51.14 54.23 1.7860 3 5 0 52.77 16.06 1.7349 5 2 1 54.40 18.66 1.6865 3 1 2 54.40 2.32 1.6865 1 3 2 55.83 4.38 1.6466 6 2 0 58.84 8.87 1.5694 6 1 1 58.84 12.24 1.5694 1 6 1 58.91 11.23 1.5677 4 0 2 60.37 6.74 1.5333 3 3 2 61.73 4.02 1.5026 5 4 1 61.80 4.04 1.5011 4 2 2 63.13 1.28 1.4728 5 5 0 63.13 1.66 1.4728 1 7 0 64.53 1.95 1.4442 6 4 0 64.55 4.87 1.4437 3 6 1 64.55 4.65 1.4437 6 3 1 66.00 2.97 1.4155 5 1 2 67.30 1.78 1.3912 7 0 1 71.39 34.87 1.3212 3 5 2 72.63 1.72 1.3017 8 0 0 75.24 4.25 1.2629 2 8 0 75.24 12.23 1.2629 8 2 0 75.26 2.32 1.2626 5 6 1 75.26 3.12 1.2626 6 5 1 75.33 3.23 1.2617 6 2 2 75.43 1.75 1.2602 2 1 3 75.43 4.33 1.2602 1 2 3 77.83 3.42 1.2273 6 6 0 77.85 4.69 1.2270 4 7 1 77.85 1.28 1.2270 1 8 1 78.01 5.33 1.2248 3 0 3 79.11 2.55 1.2106 7 5 0 80.57 2.75 1.1923 3 2 3 80.57 1.74 1.1923 2 3 3 81.74 1.41 1.1782 1 7 2 81.74 1.14 1.1782 5 5 2 82.94 6.27 1.1641 3 8 1 82.94 1.86 1.1641 8 3 1 83.01 1.69 1.1634 6 4 2 83.11 7.56 1.1622 4 1 3 84.19 1.01 1.1500 1 9 0 87.99 6.70 1.1099 9 0 1 88.15 5.33 1.1083 5 0 3 88.15 4.74 1.1083 4 3 3 89.22 1.28 1.0977 3 9 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.