Lileyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140773 Chukanov N V, Pekov I V, Rastsvetaeva R K, Aksenov S M, Zadov A E, Van K V, Blass G, Schuller W, Ternes B European Journal of Mineralogy 24 (2012) 181-188 Lileyite, Ba2(Na,Fe,Ca)3MgTi2(Si2O7)2O2F2, a new lamprophyllite-group mineral from the Eifel volcanic area, Germany Locality:Lohley quarry, Rhineland-Palatinate, Germany _database_code_amcsd 0018776 CELL PARAMETERS: 19.8850 7.0840 5.3960 90.000 96.470 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.28270 0.00000 0.26230 0.750 0.883 K 0.28270 0.00000 0.26230 0.150 0.883 Sr 0.28270 0.00000 0.26230 0.100 0.883 Na 0.00000 0.00000 0.00000 1.000 0.728 Na 0.00000 0.25940 0.50000 0.450 1.324 Ca 0.00000 0.25940 0.50000 0.200 1.324 Fe 0.00000 0.25940 0.50000 0.250 1.324 Mn 0.00000 0.25940 0.50000 0.100 1.324 Mg 0.00000 0.50000 0.00000 0.800 0.812 Fe 0.00000 0.50000 0.00000 0.100 0.812 Ti 0.00000 0.50000 0.00000 0.100 0.812 Ti 0.14580 0.00000 0.70680 0.950 0.625 Nb 0.14580 0.00000 0.70680 0.050 0.625 Si 0.13860 0.28190 0.20410 1.000 0.536 O 0.17130 0.18890 0.46570 1.000 0.845 O 0.17150 0.18760 0.97140 1.000 0.863 O 0.16960 0.50000 0.21640 1.000 0.776 O 0.05790 0.28670 0.17350 1.000 1.152 O 0.06040 0.00000 0.66710 1.000 1.572 F 0.44430 0.00000 0.28480 0.800 2.044 O 0.44430 0.00000 0.28480 0.200 2.044 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 6 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 15.84539055 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.95 52.85 9.8792 2 0 0 13.28 2.10 6.6684 1 1 0 17.91 2.32 4.9521 -2 0 1 19.71 1.07 4.5044 2 0 1 20.86 3.79 4.2583 -1 1 1 21.66 22.53 4.1030 1 1 1 23.07 4.60 3.8558 -4 0 1 23.77 51.31 3.7428 -3 1 1 25.14 9.04 3.5420 0 2 0 25.82 33.67 3.4510 5 1 0 25.84 56.92 3.4473 3 1 1 25.87 14.16 3.4446 4 0 1 26.74 29.32 3.3342 2 2 0 27.08 30.39 3.2931 6 0 0 29.37 47.32 3.0413 -5 1 1 30.21 18.92 2.9587 -6 0 1 31.04 25.38 2.8809 -2 2 1 31.07 15.28 2.8785 4 2 0 32.15 100.00 2.7843 2 2 1 32.20 26.32 2.7801 5 1 1 33.42 15.34 2.6808 0 0 2 33.50 10.95 2.6749 6 0 1 33.64 37.34 2.6642 -2 0 2 34.20 37.46 2.6221 7 1 0 34.38 28.63 2.6085 -4 2 1 35.68 1.84 2.5166 2 0 2 36.28 4.31 2.4761 -4 0 2 36.38 1.15 2.4694 4 2 1 36.54 3.76 2.4593 -7 1 1 36.60 2.42 2.4552 1 1 2 36.99 2.88 2.4299 -3 1 2 37.28 6.39 2.4118 6 2 0 38.37 6.78 2.3459 -8 0 1 39.79 8.74 2.2652 3 1 2 40.53 9.16 2.2259 -5 1 2 40.59 5.63 2.2228 3 3 0 40.94 6.93 2.2042 -6 0 2 41.84 5.94 2.1588 -1 3 1 41.96 7.13 2.1529 8 0 1 42.28 7.96 2.1378 1 3 1 42.28 28.82 2.1376 0 2 2 42.34 16.98 2.1346 6 2 1 42.46 17.09 2.1292 -2 2 2 43.14 13.86 2.0970 9 1 0 43.48 5.04 2.0815 -3 3 1 44.15 7.31 2.0515 2 2 2 44.65 8.72 2.0294 -4 2 2 44.68 2.40 2.0284 -9 1 1 44.71 18.85 2.0270 5 3 0 44.73 3.69 2.0262 3 3 1 44.80 11.95 2.0229 5 1 2 45.80 15.90 1.9811 -7 1 2 46.00 3.94 1.9730 6 0 2 46.43 7.25 1.9559 -8 2 1 47.00 6.43 1.9334 -5 3 1 47.20 3.52 1.9257 -10 0 1 48.27 5.72 1.8853 9 1 1 48.95 7.12 1.8608 5 3 1 50.38 12.30 1.8111 7 3 0 51.03 1.23 1.7897 10 0 1 51.22 8.64 1.7835 7 1 2 51.61 24.27 1.7710 0 4 0 52.12 1.31 1.7548 -7 3 1 52.17 2.34 1.7533 1 3 2 52.42 4.06 1.7454 -9 1 2 52.47 3.06 1.7440 -3 3 2 52.56 2.08 1.7411 11 1 0 53.09 1.09 1.7249 2 0 3 53.14 1.09 1.7236 6 2 2 53.16 1.69 1.7228 -3 1 3 53.53 6.09 1.7118 -11 1 1 53.59 4.25 1.7101 1 1 3 54.16 1.07 1.6933 -8 2 2 54.50 4.35 1.6837 -10 0 2 55.09 1.25 1.6671 4 4 0 55.53 7.72 1.6549 -5 1 3 55.68 1.77 1.6507 -6 0 3 56.36 5.53 1.6326 3 1 3 56.71 1.35 1.6231 4 0 3 57.30 1.85 1.6078 9 3 0 57.40 3.79 1.6053 11 1 1 57.58 9.12 1.6007 -2 2 3 57.71 17.24 1.5974 10 2 1 57.78 12.53 1.5956 0 2 3 58.61 2.11 1.5750 4 4 1 58.67 5.57 1.5737 5 3 2 59.02 1.13 1.5651 -4 2 3 59.24 1.34 1.5597 6 4 0 59.46 1.95 1.5545 -7 1 3 59.49 7.00 1.5538 -7 3 2 60.12 1.44 1.5390 -11 1 2 60.42 2.19 1.5322 -8 0 3 60.65 1.95 1.5269 5 1 3 60.97 3.70 1.5196 -6 4 1 61.79 2.35 1.5015 6 0 3 62.03 3.81 1.4962 -6 2 3 62.17 2.05 1.4931 12 2 0 62.82 1.59 1.4793 -12 0 2 62.88 19.55 1.4779 -12 2 1 62.89 6.24 1.4777 0 4 2 62.94 2.78 1.4767 6 4 1 63.00 2.45 1.4755 4 2 3 63.03 13.48 1.4749 -2 4 2 63.05 1.59 1.4745 -13 1 1 64.10 9.12 1.4528 7 3 2 64.32 1.73 1.4483 2 4 2 65.14 7.87 1.4320 -9 3 2 65.21 2.66 1.4306 -1 3 3 66.11 2.02 1.4135 -8 4 1 66.12 1.03 1.4133 -11 3 1 66.17 1.15 1.4123 1 3 3 66.22 5.59 1.4113 14 0 0 66.73 2.65 1.4018 12 2 1 67.88 2.19 1.3807 -5 3 3 68.62 2.05 1.3677 8 4 1 68.62 1.64 1.3677 3 3 3 69.56 2.23 1.3515 11 3 1 69.72 2.60 1.3488 -3 5 1 69.73 5.04 1.3486 -2 0 4 70.22 5.07 1.3404 0 0 4 70.40 7.97 1.3374 12 0 2 70.64 4.58 1.3335 3 5 1 70.72 1.50 1.3321 -4 0 4 70.77 2.20 1.3312 9 3 2 71.38 1.80 1.3214 -11 1 3 72.02 1.41 1.3112 -11 3 2 72.02 3.28 1.3112 -14 0 2 72.03 2.00 1.3111 14 2 0 72.27 1.81 1.3073 -10 2 3 72.36 3.92 1.3059 -5 5 1 72.51 1.46 1.3035 -10 4 1 73.18 2.07 1.2932 9 1 3 73.87 1.94 1.2829 5 5 1 73.88 2.63 1.2827 8 2 3 74.70 2.77 1.2706 -13 3 1 75.01 1.93 1.2662 7 5 0 75.90 1.09 1.2536 0 2 4 76.33 1.66 1.2476 -7 1 4 76.38 1.03 1.2469 -4 2 4 76.45 1.10 1.2460 1 5 2 76.69 1.72 1.2426 -3 5 2 77.80 1.17 1.2276 2 2 4 78.36 1.48 1.2203 -10 4 2 78.47 1.63 1.2188 3 5 2 78.58 1.51 1.2174 13 3 1 78.77 1.14 1.2150 -6 2 4 78.95 1.07 1.2126 -5 5 2 79.15 1.35 1.2101 -13 1 3 79.16 2.45 1.2099 5 1 4 79.30 2.37 1.2082 -12 2 3 80.72 2.31 1.1904 9 5 0 80.84 2.17 1.1890 -9 1 4 81.21 2.58 1.1845 10 2 3 81.53 1.87 1.1807 0 6 0 81.89 1.06 1.1764 5 5 2 82.18 2.18 1.1730 -16 0 2 82.23 1.61 1.1723 2 6 0 82.61 1.79 1.1680 -7 5 2 82.77 2.27 1.1661 16 2 0 83.41 1.33 1.1587 -8 4 3 84.16 1.25 1.1503 15 3 0 84.37 1.21 1.1480 -17 1 1 84.43 1.97 1.1474 9 5 1 84.56 1.75 1.1459 7 1 4 84.62 1.45 1.1453 6 4 3 84.91 2.68 1.1421 2 6 1 85.85 1.16 1.1319 14 2 2 86.13 1.59 1.1290 3 3 4 86.14 1.77 1.1289 -4 6 1 86.70 1.25 1.1231 -11 1 4 87.31 2.43 1.1167 -7 3 4 87.48 1.99 1.1151 16 2 1 87.56 2.63 1.1142 -14 2 3 87.63 1.08 1.1135 -16 2 2 87.74 1.32 1.1124 11 5 0 88.52 1.94 1.1046 -11 5 1 88.56 1.15 1.1042 1 5 3 88.61 5.12 1.1037 14 4 0 89.31 1.17 1.0969 17 1 1 89.79 1.51 1.0922 12 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.