Retgersite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130366 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 _database_code_amcsd 0009303 CELL PARAMETERS: 6.7935 6.7935 18.3160 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: 21.38135483 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.90 7.97 6.3695 1 0 1 19.10 6.76 4.6466 1 1 1 19.38 33.81 4.5790 0 0 4 20.88 100.00 4.2540 1 1 2 23.57 4.57 3.7753 1 1 3 26.24 9.30 3.3967 2 0 0 26.69 4.58 3.3398 2 0 1 28.02 1.99 3.1847 2 0 2 30.11 15.41 2.9683 2 0 3 30.69 2.52 2.9129 1 1 5 31.01 2.24 2.8836 2 1 2 32.15 1.82 2.7845 1 0 6 32.83 16.52 2.7281 2 0 4 34.82 12.86 2.5764 1 1 6 35.46 5.19 2.5316 2 1 4 38.50 11.33 2.3385 2 1 5 39.21 1.22 2.2978 1 1 7 40.12 1.22 2.2474 3 0 1 41.63 1.01 2.1696 1 0 8 42.36 6.95 2.1337 3 1 1 42.50 3.57 2.1270 2 2 4 42.58 3.83 2.1232 3 0 3 43.26 5.21 2.0915 3 1 2 44.64 1.18 2.0298 3 0 4 44.72 3.46 2.0265 3 1 3 45.76 3.72 1.9826 2 1 7 46.70 1.09 1.9449 3 1 4 47.92 5.64 1.8985 2 0 8 48.30 2.06 1.8842 3 2 0 49.17 4.66 1.8531 3 1 5 49.38 1.10 1.8455 3 2 2 49.87 3.06 1.8284 2 1 8 52.06 6.09 1.7569 3 1 6 53.55 4.44 1.7114 1 1 10 54.24 2.92 1.6911 4 0 1 55.33 1.30 1.6604 3 1 7 55.44 3.73 1.6572 2 2 8 56.04 1.38 1.6410 4 1 1 56.22 2.58 1.6362 4 0 3 57.80 1.03 1.5952 3 3 1 60.04 1.88 1.5408 4 0 5 61.23 1.69 1.5139 4 2 1 62.91 1.19 1.4774 3 1 9 65.52 1.10 1.4246 4 0 7 66.65 1.58 1.4032 4 2 5 67.16 1.14 1.3938 3 1 10 67.25 1.19 1.3922 2 0 12 67.78 1.01 1.3826 3 2 9 72.63 1.47 1.3017 5 1 3 75.28 1.51 1.2623 1 1 14 76.01 1.16 1.2521 5 1 5 80.70 1.07 1.1907 4 4 2 80.98 1.66 1.1873 5 1 7 87.51 1.18 1.1147 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.