Ullmannite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070541 Foecker A J, Jeitschko W Journal of Solid State Chemistry 162 (2001) 69-78 The atomic order of the pnictogen and chalcogen atoms in equiatomic ternary compounds TPnCh (T = Ni, Pd; Pn = P, As, Sb; Ch = S, Se, Te) Locality: synthetic CELL PARAMETERS: 5.9320 5.9320 5.9320 90.000 90.000 90.000 SPACE GROUP: P2_13 ATOM X Y Z OCCUPANCY ISO(B) Ni 0.98123 0.98123 0.98123 1.000 0.517 Sb 0.62674 0.62674 0.62674 1.000 0.515 S 0.38118 0.38118 0.38118 1.000 0.553 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 180.9478403 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 21.18 23.96 4.1946 1 1 0 26.02 9.40 3.4248 1 1 1 30.13 16.22 2.9660 2 0 0 33.79 33.22 2.6529 2 0 1 33.79 66.78 2.6529 2 1 0 37.12 55.81 2.4217 2 1 1 43.13 10.91 2.0973 2 2 0 48.53 6.53 1.8759 3 0 1 51.07 46.81 1.7886 3 1 1 53.51 11.22 1.7124 2 2 2 55.88 13.14 1.6452 3 0 2 55.88 3.90 1.6452 3 2 0 58.19 14.53 1.5854 3 2 1 58.19 13.62 1.5854 3 1 2 62.64 3.96 1.4830 4 0 0 66.92 3.82 1.3982 4 1 1 66.92 3.06 1.3982 3 3 0 69.01 1.04 1.3609 3 3 1 71.07 1.69 1.3264 4 2 0 71.07 1.69 1.3264 4 0 2 73.10 13.31 1.2945 4 2 1 73.10 2.64 1.2945 4 1 2 75.12 5.17 1.2647 3 3 2 79.09 2.31 1.2109 4 2 2 83.01 2.55 1.1634 4 3 1 83.01 2.59 1.1634 5 1 0 83.01 1.51 1.1634 4 1 3 84.95 8.31 1.1416 5 1 1 84.95 2.67 1.1416 3 3 3 88.83 8.09 1.1015 4 2 3 88.83 4.14 1.1015 4 3 2 88.83 4.15 1.1015 5 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.