Laachite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141091 Chukanov N V, Krivovichev S V, Pakhomova A S,Pekov I V,Schafer C, Vigasina M F, Van K V European Journal of Mineralogy 26 (2011) 103-111 Laachite, (Ca,Mn)2Zr2Nb2TiFeO14, a new zirconolite-related mineral from the Eifel volcanic region, Germany Locality: Laach Lake volcano, Eifel region, Germany _database_code_amcsd 0020511 CELL PARAMETERS: 7.3160 14.1430 10.1480 90.000 90.020 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Nb 0.00000 0.38313 0.25000 0.440 0.583 Ti 0.00000 0.38313 0.25000 0.400 0.583 Al 0.00000 0.38313 0.25000 0.160 0.583 Nb -0.25000 0.75000 0.00000 0.820 0.817 Ti -0.25000 0.75000 0.00000 0.180 0.817 Ti 0.00000 0.88224 0.25000 0.720 0.838 Nb 0.00000 0.88224 0.25000 0.280 0.838 Ca -0.50000 0.63156 0.25000 0.280 0.517 Mn -0.50000 0.63156 0.25000 0.260 0.517 Ce -0.50000 0.63156 0.25000 0.160 0.517 La -0.50000 0.63156 0.25000 0.050 0.517 Nd -0.50000 0.63156 0.25000 0.050 0.517 Th -0.50000 0.63156 0.25000 0.140 0.517 Y -0.50000 0.63156 0.25000 0.060 0.517 Ca 0.00000 0.63249 0.25000 0.320 0.661 Mn 0.00000 0.63249 0.25000 0.280 0.661 Ce 0.00000 0.63249 0.25000 0.140 0.661 La 0.00000 0.63249 0.25000 0.050 0.661 Nd 0.00000 0.63249 0.25000 0.050 0.661 Th 0.00000 0.63249 0.25000 0.140 0.661 Y 0.00000 0.63249 0.25000 0.020 0.661 Zr -0.24980 0.48304 0.01391 0.780 0.780 Mn -0.24980 0.48304 0.01391 0.220 0.780 Fe -0.29920 0.24390 -0.00901 0.340 3.960 Mn -0.29920 0.24390 -0.00901 0.100 3.960 Y -0.29920 0.24390 -0.00901 0.060 3.960 O -0.25248 0.62075 0.08905 1.000 0.706 O -0.03977 0.98257 0.12119 1.000 1.024 O 0.03600 0.48118 0.11947 1.000 1.341 O -0.25210 0.13947 0.10165 1.000 1.012 O -0.05679 0.78155 0.12714 1.000 0.997 O 0.05878 0.28280 0.12530 1.000 1.068 O -0.24932 0.38714 0.17805 1.000 1.119 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 12 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 65.34895494 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.27 2.01 5.8018 0 2 1 24.11 5.90 3.6916 -1 3 1 24.11 4.22 3.6911 1 3 1 26.70 1.62 3.3389 0 4 1 30.11 56.19 2.9678 -2 0 2 30.12 54.99 2.9668 2 0 2 30.82 100.00 2.9009 0 4 2 35.30 32.32 2.5423 2 4 0 35.38 17.20 2.5370 0 0 4 38.41 3.36 2.3436 -2 2 3 38.42 3.20 2.3429 2 2 3 39.24 3.25 2.2960 0 6 1 41.57 1.11 2.1722 -3 1 2 41.59 1.20 2.1716 3 1 2 42.69 1.09 2.1182 3 3 1 46.35 1.11 1.9588 3 1 3 47.54 1.54 1.9127 -1 7 1 47.54 2.08 1.9126 1 7 1 49.86 16.55 1.8290 4 0 0 50.84 30.41 1.7960 -2 4 4 50.85 29.25 1.7956 2 4 4 51.71 11.88 1.7679 0 8 0 52.54 1.01 1.7416 0 8 1 54.35 1.84 1.6879 -1 7 3 54.36 1.41 1.6877 1 7 3 59.77 11.33 1.5473 -4 4 2 59.78 10.99 1.5470 4 4 2 60.17 1.39 1.5379 -3 7 1 60.17 1.14 1.5378 3 7 1 60.28 5.66 1.5354 -2 0 6 60.30 5.35 1.5350 2 0 6 60.70 11.58 1.5258 0 4 6 61.01 9.32 1.5188 -2 8 2 61.01 9.03 1.5187 2 8 2 62.60 3.87 1.4839 -4 0 4 62.62 3.61 1.4834 4 0 4 64.21 5.90 1.4505 0 8 4 66.11 1.06 1.4134 3 7 3 74.67 5.67 1.2711 4 8 0 74.85 3.40 1.2685 0 0 8 81.11 2.11 1.1857 -6 0 2 81.13 2.06 1.1855 6 0 2 82.28 4.09 1.1718 -4 4 6 82.31 3.75 1.1714 4 4 6 83.37 2.95 1.1592 -2 8 6 83.38 2.85 1.1590 2 8 6 83.95 2.90 1.1527 6 4 0 84.37 2.18 1.1480 0 12 2 85.42 2.38 1.1366 -4 8 4 85.44 2.28 1.1364 4 8 4 85.55 2.94 1.1352 -2 4 8 85.57 2.76 1.1349 2 4 8 86.82 1.76 1.1218 2 12 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.