Menezesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130014 Atencio D, Coutinho J M V, Doriguetto A C, Mascarenhas Y P, Ellena J, Ferrari V C American Mineralogist 93 (2008) 81-87 Menezesite, the first natural heteropolyniobate, from Cajati, Sao Paulo, Brazil: description and crystal structure Locality: Jacupiranga mine, Cajati county, Sao Paulo, Brazil _database_code_amcsd 0004492 CELL PARAMETERS: 12.9078 12.9078 12.9078 90.000 90.000 90.000 SPACE GROUP: Im3 ATOM X Y Z OCCUPANCY ISO(B) Nb 0.00000 0.11740 0.24050 0.768 2.842 Ta 0.00000 0.11740 0.24050 0.030 2.842 Ti 0.00000 0.11740 0.24050 0.192 2.842 Zr 0.25000 0.25000 0.25000 0.685 3.000 Th 0.25000 0.25000 0.25000 0.078 3.000 Ti 0.25000 0.25000 0.25000 0.237 3.000 Fe 0.00000 0.50000 0.00000 0.077 3.553 Mn 0.00000 0.50000 0.00000 0.077 3.553 Mg 0.00000 0.50000 0.00000 0.312 3.553 Ba 0.00000 0.00000 0.00000 0.740 2.527 Th 0.00000 0.00000 0.00000 0.240 2.527 Ba 0.39100 0.25600 0.00000 0.123 10.106 Ca 0.39100 0.25600 0.00000 0.026 10.106 K 0.39100 0.25600 0.00000 0.044 10.106 O 0.20760 0.38990 0.30910 1.000 2.369 O 0.34020 0.00000 0.00000 1.000 2.921 O 0.10090 0.00000 0.17110 1.000 2.132 Wa 0.38240 0.37710 0.00000 0.500 2.606 Wa 0.35810 0.41750 0.00000 0.500 2.132 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 78.23877145 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.69 100.00 9.1272 1 1 0 13.72 1.37 6.4539 2 0 0 16.82 2.27 5.2696 2 1 1 19.45 4.31 4.5636 2 2 0 21.77 1.50 4.0818 3 0 1 21.77 7.04 4.0818 3 1 0 23.88 6.00 3.7262 2 2 2 25.83 9.44 3.4498 3 2 1 25.83 6.21 3.4498 3 1 2 27.64 19.69 3.2269 4 0 0 29.36 17.14 3.0424 4 1 1 30.98 28.93 2.8863 4 0 2 30.98 11.58 2.8863 4 2 0 32.54 11.23 2.7520 3 3 2 34.03 34.01 2.6348 4 2 2 35.46 1.38 2.5314 4 1 3 35.46 1.09 2.5314 5 1 0 35.46 2.53 2.5314 4 3 1 38.19 1.78 2.3566 5 2 1 40.76 2.88 2.2137 5 3 0 40.76 1.45 2.2137 4 3 3 43.21 2.47 2.0939 5 3 2 43.21 9.00 2.0939 5 2 3 47.79 1.51 1.9032 6 1 3 49.96 1.01 1.8254 7 1 0 51.02 1.14 1.7900 6 0 4 51.02 9.62 1.7900 6 4 0 52.07 1.20 1.7565 5 5 2 52.07 2.83 1.7565 6 3 3 53.10 6.25 1.7249 6 4 2 53.10 18.21 1.7249 6 2 4 56.10 1.57 1.6393 6 1 5 57.08 6.81 1.6135 8 0 0 58.05 1.16 1.5888 5 5 4 58.05 2.18 1.5888 7 1 4 61.83 1.90 1.5005 7 4 3 61.83 1.08 1.5005 7 0 5 64.58 2.37 1.4431 8 0 4 64.58 1.57 1.4431 8 4 0 66.38 3.79 1.4084 8 2 4 68.15 2.93 1.3760 6 6 4 69.03 1.14 1.3606 8 5 1 72.49 1.58 1.3039 9 4 1 80.07 1.73 1.1985 8 6 4 81.73 1.95 1.1783 10 4 2 85.02 1.85 1.1409 8 8 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.