Retgersite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070665 O'Connor B H, Dale D H Acta Crystallographica 21 (1966) 705-709 A neutron diffraction analysis of the crystal structure of tetragonal nickel sulphate hexadeuterate Locality: synthetic CELL PARAMETERS: 6.7850 6.7850 18.2760 90.000 90.000 90.000 SPACE GROUP: P4_12_12 ATOM X Y Z OCCUPANCY ISO(B) Ni 0.21010 0.21010 0.00000 1.000 1.200 S 0.71260 0.71260 0.00000 1.000 1.700 O 0.62260 0.61910 0.06480 1.000 2.700 O 0.92480 0.67570 -0.00030 1.000 1.900 O 0.17140 -0.04890 0.05180 1.000 2.300 O 0.47200 0.24490 0.05640 1.000 1.400 O 0.06410 0.35640 0.08520 1.000 1.700 D 0.07540 -0.14090 0.03990 1.000 2.400 D 0.24930 -0.08620 0.09590 1.000 2.800 D 0.56790 0.14110 0.04930 1.000 3.300 D 0.54230 0.36860 0.05650 1.000 2.200 D -0.01150 0.46750 0.06810 1.000 3.000 D -0.01780 0.27330 0.11550 1.000 2.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 21.50139773 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.92 7.98 6.3608 1 0 1 19.13 6.76 4.6405 1 1 1 19.43 33.75 4.5690 0 0 4 20.91 100.00 4.2478 1 1 2 23.60 4.56 3.7692 1 1 3 26.27 9.30 3.3925 2 0 0 26.73 4.58 3.3355 2 0 1 28.06 1.99 3.1804 2 0 2 30.15 15.39 2.9639 2 0 3 30.75 2.52 2.9075 1 1 5 31.06 2.24 2.8797 2 1 2 32.21 1.81 2.7788 1 0 6 32.88 16.50 2.7238 2 0 4 34.89 12.83 2.5715 1 1 6 35.51 5.18 2.5277 2 1 4 38.56 11.30 2.3347 2 1 5 39.29 1.22 2.2933 1 1 7 40.18 1.22 2.2445 3 0 1 41.72 1.01 2.1651 1 0 8 42.42 6.94 2.1310 3 1 1 42.57 3.57 2.1239 2 2 4 42.64 3.82 2.1203 3 0 3 43.32 5.20 2.0888 3 1 2 44.71 1.18 2.0269 3 0 4 44.78 3.45 2.0238 3 1 3 45.85 3.70 1.9791 2 1 7 46.77 1.09 1.9421 3 1 4 48.01 5.62 1.8949 2 0 8 48.37 2.06 1.8818 3 2 0 49.24 4.65 1.8504 3 1 5 49.45 1.09 1.8431 3 2 2 49.97 3.05 1.8251 2 1 8 52.14 6.08 1.7541 3 1 6 53.67 4.42 1.7079 1 1 10 54.31 2.92 1.6890 4 0 1 55.43 1.30 1.6577 3 1 7 55.55 3.72 1.6543 2 2 8 56.12 1.38 1.6390 4 1 1 56.30 2.57 1.6341 4 0 3 57.88 1.02 1.5932 3 3 1 60.14 1.87 1.5386 4 0 5 61.31 1.69 1.5120 4 2 1 63.03 1.19 1.4749 3 1 9 65.64 1.10 1.4224 4 0 7 66.76 1.57 1.4013 4 2 5 67.30 1.14 1.3913 3 1 10 67.40 1.19 1.3894 2 0 12 67.91 1.01 1.3803 3 2 9 72.74 1.47 1.3000 5 1 3 75.47 1.50 1.2596 1 1 14 76.13 1.16 1.2504 5 1 5 80.82 1.06 1.1892 4 4 2 81.12 1.65 1.1856 5 1 7 87.68 1.17 1.1130 5 1 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.