Pyrochroite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100045 Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S Physics and Chemistry of Minerals 25 (1998) 130-137 Pressure dependence of hydrogen bonding in metal deuteroxides: a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. Sample: P = 0.0 GPa AMCSD#0008051 CELL PARAMETERS: 3.3080 3.3080 4.7270 90.000 90.000 120.000 SPACE GROUP: P-3m1 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.00000 0.00000 1.000 0.395 O 0.33333 0.66667 0.22300 1.000 1.026 D 0.36700 -0.36700 0.41900 0.333 1.421 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 2 +/- 2 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 43.34891986 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 18.77 90.43 4.7270 0 0 1 31.22 30.12 2.8648 1 0 0 36.68 91.08 2.4500 0 1 1 36.68 8.92 2.4500 1 0 1 38.07 2.98 2.3635 0 0 2 50.03 19.19 1.8231 1 0 2 50.03 28.72 1.8231 0 1 2 55.56 24.94 1.6540 1 1 0 58.58 1.78 1.5757 0 0 3 59.18 19.66 1.5612 1 1 1 65.12 3.66 1.4324 2 0 0 67.89 10.94 1.3806 1 0 3 67.89 3.37 1.3806 0 1 3 68.44 1.81 1.3708 0 2 1 68.44 9.59 1.3708 2 0 1 69.35 3.57 1.3551 1 1 2 78.00 5.70 1.2250 2 0 2 78.00 3.95 1.2250 0 2 2 81.44 1.68 1.1818 0 0 4 85.02 3.39 1.1409 1 1 3 89.77 2.60 1.0925 1 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.