Perovskite group Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120121 Meyer G, Gros Y, Bochu B, Collomb A, Chenavas J, Joubert J, Marezio M Physica Status Solidi A48 (1978) 581-586 Synthesis, crystal structure, and Mossbauer study of a series of perovskite-like compounds (A Cu3) (M, Fe)4 O12 _cod_database_code 1008788 _database_code_amcsd 0016660 CELL PARAMETERS: 7.6420 7.6460 7.6480 90.000 90.510 90.000 SPACE GROUP: Im3 ATOM X Y Z OCCUPANCY ISO(B) Nd 0.00000 0.00000 0.00000 1.000 1.500 Cu 0.00000 0.50000 0.50000 1.000 0.700 Ti 0.25000 0.25000 0.25000 0.750 0.800 Fe 0.25000 0.25000 0.25000 0.250 0.700 O 0.30170 0.17780 0.00000 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 47.65870947 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.32 6.06 5.4298 -1 0 1 16.39 12.00 5.4071 0 1 1 16.40 11.99 5.4050 1 1 0 16.47 5.93 5.3817 1 0 1 23.26 6.79 3.8238 0 0 2 23.27 6.78 3.8230 0 2 0 23.28 6.77 3.8208 2 0 0 28.51 1.59 3.1309 -1 1 2 28.52 1.58 3.1297 -2 1 1 28.56 1.58 3.1259 -1 2 1 28.64 1.57 3.1167 1 2 1 28.68 1.56 3.1124 1 1 2 28.69 1.56 3.1112 2 1 1 32.99 50.61 2.7149 -2 0 2 33.14 100.00 2.7036 0 2 2 33.15 99.89 2.7025 2 2 0 33.30 49.32 2.6909 2 0 2 37.10 4.50 2.4232 -3 0 1 37.18 8.93 2.4184 0 1 3 37.19 8.92 2.4177 1 3 0 37.31 4.41 2.4103 3 0 1 40.76 13.23 2.2135 -2 2 2 41.02 12.96 2.2004 2 2 2 44.16 4.04 2.0507 -3 1 2 44.23 4.01 2.0476 -1 2 3 44.28 4.00 2.0458 -2 3 1 44.39 3.96 2.0406 2 3 1 44.41 3.95 2.0398 1 2 3 44.52 3.92 2.0351 3 1 2 47.56 51.21 1.9119 0 4 0 47.60 25.53 1.9104 4 0 0 53.61 3.72 1.7095 2 4 0 59.00 21.53 1.5655 -2 2 4 59.03 21.50 1.5649 -4 2 2 59.11 21.39 1.5630 -2 4 2 59.30 21.14 1.5583 2 4 2 59.39 21.02 1.5562 2 2 4 59.42 20.99 1.5556 4 2 2 69.21 5.40 1.3575 -4 0 4 69.54 10.62 1.3518 0 4 4 69.57 10.60 1.3513 4 4 0 69.92 5.21 1.3454 4 0 4 72.01 1.23 1.3114 0 5 3 72.05 1.22 1.3107 5 3 0 74.30 1.31 1.2766 -2 4 4 74.43 2.00 1.2746 0 6 0 74.62 1.29 1.2719 4 4 2 78.97 3.36 1.2124 -2 0 6 79.03 2.86 1.2116 -6 0 2 79.24 6.65 1.2090 0 6 2 79.24 11.33 1.2089 2 6 0 79.29 6.64 1.2083 6 2 0 79.48 3.29 1.2059 2 0 6 79.54 2.80 1.2051 6 0 2 88.30 4.72 1.1068 -4 4 4 88.97 4.62 1.1002 4 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.