UNIT CELL DATA a = 4.5165; b = 5.0837; c = 6.7475 Angstroms alpha = 90.000; beta = 90.000; gamma = 90.000 degrees cell volume = 154.926 A**3 Lattice type = P REFLECTIONS LIST X-ray wavelength = 1.5405 A ref no. (N) h k l d(hkl) 2-Theta Intensity I/Imax m(hkl) [ 1] 2 1 0 1 3.75328 23.6848 1.41851e-01 0.8 4 [ 2] 2 1 1 0 3.37645 26.3733 1.10492e-01 0.7 4 [ 3] 4 0 0 2 3.37375 26.3948 1.87418e-01 1.1 2 [ 4] 3 1 1 1 3.01950 29.5580 2.00233e-01 1.2 8 [ 5] 4 0 2 0 2.54185 35.2790 2.81675e-01 1.7 2 [ 6] 6 1 1 2 2.38655 37.6581 4.53883e+00 27.0 8 [ 7] 5 0 2 1 2.37867 37.7877 4.33772e+00 25.9 4 [ 8] 4 2 0 0 2.25825 39.8857 4.02656e+00 24.0 2 [ 9] 5 1 2 0 2.21514 40.6960 3.21882e+00 19.2 4 [ 10] 6 1 2 1 2.10463 42.9357 8.96474e+00 53.4 8 [ 11] 5 2 1 0 2.06379 43.8288 8.51548e+00 50.7 4 [ 12] 8 0 2 2 2.03014 44.5939 8.15143e+00 48.6 4 [ 13] 10 1 0 3 2.01333 44.9865 1.67802e+01 100.0 4 [ 14] 6 2 1 1 1.97354 45.9448 8.08493e+00 48.2 8 [ 15] 8 2 0 2 1.87664 48.4650 1.83169e-01 1.1 4 [ 16] 11 1 1 3 1.87188 48.5963 5.02846e+00 30.0 8 [ 17] 9 1 2 2 1.85168 49.1613 8.95897e+00 53.4 8 [ 18] 9 2 1 2 1.76052 51.8906 3.08316e+00 18.4 8 [ 19] 8 2 2 0 1.68822 54.2906 3.25753e-02 0.2 4 [ 20] 16 0 0 4 1.68687 54.3376 8.13045e-01 4.8 2 [ 21] 13 0 2 3 1.68442 54.4234 2.18399e+00 13.0 4 [ 22] 9 2 2 1 1.63774 56.1092 1.21623e+00 7.2 8 [ 23] 10 1 3 0 1.58657 58.0880 2.60912e+00 15.5 4 [ 24] 14 1 2 3 1.57823 58.4245 9.29470e-02 0.6 8 [ 25] 11 1 3 1 1.54445 59.8309 5.32936e-01 3.2 8 [ 26] 14 2 1 3 1.52064 60.8660 6.50526e-02 0.4 8 [ 27] 12 2 2 2 1.50975 61.3521 1.50232e+00 9.0 8 [ 28] 18 1 1 4 1.50903 61.3847 3.66753e-01 2.2 8 [ 29] 10 3 0 1 1.46937 63.2294 1.83594e-02 0.1 4 [ 30] 10 3 1 0 1.44353 64.4963 6.30318e-03 0.0 4 [ 31] 14 1 3 2 1.43574 64.8893 7.62809e-02 0.5 8 [ 32] 11 3 1 1 1.41159 66.1398 3.77729e-01 2.3 8 [ 33] 20 0 2 4 1.40552 66.4620 7.00381e-01 4.2 4 [ 34] 13 2 3 0 1.35540 69.2611 4.36835e-02 0.3 4 [ 35] 20 2 0 4 1.35145 69.4923 8.37113e-02 0.5 4 [ 36] 17 2 2 3 1.35019 69.5667 2.56317e-01 1.5 8 [ 37] 21 1 2 4 1.34204 70.0507 4.25554e-01 2.5 8 [ 38] 14 2 3 1 1.32886 70.8496 2.22393e-02 0.1 8 [ 39] 14 3 1 2 1.32715 70.9544 3.32171e+00 19.8 8 [ 40] 21 2 1 4 1.30609 72.2767 1.83010e-03 0.0 8 [ 41] 19 1 3 3 1.29647 72.8989 8.87949e-02 0.5 8 [ 42] 13 3 2 0 1.29534 72.9725 1.19626e-02 0.1 4 [ 43] 26 1 0 5 1.29302 73.1252 3.15211e-01 1.9 4 [ 44] 16 0 4 0 1.27093 74.6095 1.33697e-02 0.1 2 [ 45] 17 2 3 2 1.25770 75.5306 5.23237e-01 3.1 8 [ 46] 27 1 1 5 1.25312 75.8555 3.40417e-01 2.0 8 [ 47] 18 3 0 3 1.25110 75.9999 1.22380e-02 0.1 4 [ 48] 17 0 4 1 1.24896 76.1528 5.78939e-03 0.0 4 [ 49] 17 1 4 0 1.22341 78.0401 2.66960e+00 15.9 4 [ 50] 19 3 1 3 1.21485 78.6962 3.33632e+00 19.9 8 [ 51] 17 3 2 2 1.20927 79.1299 1.44969e-02 0.1 8 [ 52] 18 1 4 1 1.20378 79.5624 4.86358e-01 2.9 8 [ 53] 24 2 2 4 1.19328 80.4050 2.03681e-01 1.2 8 [ 54] 29 0 2 5 1.19193 80.5144 1.37538e+00 8.2 4 [ 55] 20 0 4 2 1.18933 80.7265 2.88108e-01 1.7 4 [ 56] 22 2 3 3 1.16090 83.1337 3.67011e+00 21.9 8 [ 57] 26 1 3 4 1.15571 83.5910 1.25071e-01 0.7 8 [ 58] 30 1 2 5 1.15247 83.8789 2.16469e+00 12.9 8 [ 59] 21 1 4 2 1.15013 84.0893 1.25883e-01 0.8 8 [ 60] 30 2 1 5 1.12947 85.9939 1.88673e+00 11.2 8 [ 61] 16 4 0 0 1.12912 86.0262 4.11355e-01 2.5 2 [ 62] 18 3 3 0 1.12548 86.3727 2.57849e+00 15.4 4 [ 63] 36 0 0 6 1.12458 86.4587 1.29204e+00 7.7 2 [ 64] 22 3 2 3 1.12249 86.6593 7.27032e-05 0.0 8 [ 65] 19 3 3 1 1.11015 87.8678 4.27164e-01 2.5 8 [ 66] 20 2 4 0 1.10757 88.1249 8.15733e-04 0.0 4 [ 67] 25 0 4 3 1.10649 88.2328 2.40712e+00 14.3 4 [ 68] 17 4 1 0 1.10226 88.6598 1.18312e+00 7.1 4 [ 69] 26 3 1 4 1.09677 89.2221 7.36145e-01 4.4 8 [ 70] 21 2 4 1 1.09294 89.6185 7.35949e-04 0.0 8 [ 71] 18 4 1 1 1.08784 90.1532 7.34488e-01 4.4 8 [ 72] 26 1 4 3 1.07471 91.5661 2.79637e-04 0.0 8 [ 73] 20 4 0 2 1.07075 92.0027 7.52700e-03 0.0 4 [ 74] 22 3 3 2 1.06764 92.3487 2.63666e-01 1.6 8 [ 75] 38 1 1 6 1.06696 92.4251 1.25605e-03 0.0 8 [ 76] 29 2 3 4 1.05658 93.6052 1.75496e-01 1.0 8 [ 77] 33 2 2 5 1.05411 93.8920 6.79200e-01 4.0 8 [ 78] 24 2 4 2 1.05231 94.1017 1.98346e-01 1.2 8 [ 79] 21 4 1 2 1.04776 94.6380 3.27769e-01 2.0 8 [ 80] 20 4 2 0 1.03190 96.5661 6.42067e-03 0.0 4 [ 81] 40 0 2 6 1.02843 97.0008 4.27241e-04 0.0 4 [ 82] 35 1 3 5 1.02794 97.0614 1.82017e-01 1.1 8 [ 83] 29 3 2 4 1.02738 97.1323 1.07036e-02 0.1 8 [ 84] 21 4 2 1 1.02004 98.0717 1.56698e-01 0.9 8 [ 85] 32 0 4 4 1.01507 98.7194 5.17553e-02 0.3 4 [ 86] 40 2 0 6 1.00667 99.8405 3.88778e-01 2.3 4 [ 87] 27 3 3 3 1.00650 99.8629 7.43654e-02 0.4 8 [ 88] 34 3 0 5 1.00488 100.0826 5.15161e-03 0.0 4 [ 89] 41 1 2 6 1.00276 100.3728 1.98352e-01 1.2 8 [ 90] 29 2 4 3 0.99363 101.6444 9.36871e-01 5.6 8 [ 91] 26 1 5 0 0.99192 101.8874 6.03485e-02 0.4 4 [ 92] 33 1 4 4 0.99037 102.1086 2.07897e-01 1.2 8 [ 93] 41 2 1 6 0.98749 102.5223 9.34644e-01 5.6 8 [ 94] 24 4 2 2 0.98677 102.6267 3.67033e-01 2.2 8 [ 95] 35 3 1 5 0.98581 102.7667 1.00091e+00 6.0 8 [ 96] 27 1 5 1 0.98137 103.4178 2.22559e-01 1.3 8 [ 97] 25 3 4 0 0.97115 104.9587 3.27808e-04 0.0 4 [ 98] 26 3 4 1 0.96124 106.5101 9.96348e-03 0.1 8 [ 99] 38 2 3 5 0.95632 107.3039 5.01172e-01 3.0 8 [ 100] 30 1 5 2 0.95164 108.0734 2.67023e-01 1.6 8 [ 101] 50 1 0 7 0.94270 109.5851 4.30800e-01 2.6 4 [ 102] 25 4 3 0 0.93964 110.1155 4.52490e-02 0.3 4 [ 103] 32 4 0 4 0.93832 110.3462 5.47367e-02 0.3 4 [ 104] 29 4 2 3 0.93790 110.4205 1.51995e-01 0.9 8 [ 105] 34 3 3 4 0.93623 110.7153 1.72524e-01 1.0 8 [ 106] 44 2 2 6 0.93594 110.7663 4.06436e-05 0.0 8 [ 107] 38 3 2 5 0.93451 111.0216 4.53648e-06 0.0 8 [ 108] 29 3 4 2 0.93325 111.2458 1.22692e-04 0.0 8 [ 109] 26 4 3 1 0.93066 111.7141 2.23092e-03 0.0 8 [ 110] 29 2 5 0 0.92711 112.3643 2.43970e-02 0.1 4 [ 111] 51 1 1 7 0.92690 112.4030 1.15409e-01 0.7 8 [ 112] 36 2 4 4 0.92584 112.5985 7.70396e-02 0.5 8 [ 113] 41 0 4 5 0.92521 112.7154 1.80009e-01 1.1 4 [ 114] 33 4 1 4 0.92274 113.1789 2.68782e-02 0.2 8 [ 115] 30 2 5 1 0.91848 113.9887 2.44112e-01 1.5 8 [ 116] 46 1 3 6 0.91748 114.1807 7.86515e-01 4.7 8 [ 117] 35 1 5 3 0.90758 116.1387 4.74909e-02 0.3 8 [ 118] 42 1 4 5 0.90639 116.3800 5.33866e-01 3.2 8 [ 119] 29 4 3 2 0.90519 116.6258 4.06276e-01 2.4 8 [ 120] 53 0 2 7 0.90130 117.4316 3.92912e-03 0.0 4 [ 121] 26 5 0 1 0.89531 118.7037 2.41644e-02 0.1 4 [ 122] 33 2 5 2 0.89397 118.9956 1.64674e+00 9.8 8 [ 123] 34 3 4 3 0.89159 119.5169 1.16790e-02 0.1 8 [ 124] 26 5 1 0 0.88937 120.0086 2.30940e-03 0.0 4 [ 125] 46 3 1 6 0.88714 120.5083 4.71935e-02 0.3 8 [ 126] 54 1 2 7 0.88387 121.2556 1.25453e-01 0.7 8 [ 127] 27 5 1 1 0.88174 121.7485 4.91725e-02 0.3 8 [ 128] 36 4 2 4 0.88026 122.0962 1.19562e-01 0.7 8 [ 129] 54 2 1 7 0.87336 123.7538 2.73493e-01 1.6 8 [ 130] 34 4 3 3 0.86702 125.3432 3.19510e+00 19.0 8 [ 131] 49 2 3 6 0.86547 125.7410 5.39242e-02 0.3 8 [ 132] 43 3 3 5 0.86434 126.0353 5.05991e-01 3.0 8 [ 133] 30 5 1 2 0.85999 127.1841 4.43128e-01 2.6 8 [ 134] 38 2 5 3 0.85714 127.9557 5.34948e-01 3.2 8 [ 135] 45 2 4 5 0.85614 128.2307 1.14850e-01 0.7 8 [ 136] 42 1 5 4 0.85505 128.5341 4.68992e-02 0.3 8 [ 137] 42 4 1 5 0.85369 128.9146 1.24141e+00 7.4 8 [ 138] 29 5 2 0 0.85115 129.6331 3.67775e-01 2.2 4 [ 139] 49 3 2 6 0.84920 130.1958 1.47845e-02 0.1 8 [ 140] 36 0 6 0 0.84728 130.7576 6.10429e-01 3.6 2 [ 141] 30 5 2 1 0.84446 131.6003 8.20509e-01 4.9 8 [ 142] 32 4 4 0 0.84411 131.7056 1.51144e-03 0.0 4 [ 143] 64 0 0 8 0.84344 131.9104 1.07098e-01 0.6 2 [ 144] 34 3 5 0 0.84259 132.1704 3.99807e-01 2.4 4 [ 145] 52 0 4 6 0.84221 132.2863 2.89854e-03 0.0 4 [ 146] 41 3 4 4 0.84164 132.4630 3.51627e-04 0.0 8 [ 147] 37 0 6 1 0.84068 132.7595 6.19893e-01 3.7 4 [ 148] 34 5 0 3 0.83823 133.5332 2.18727e+00 13.0 4 [ 149] 33 4 4 1 0.83758 133.7383 1.45685e-03 0.0 8 [ 150] 57 2 2 7 0.83709 133.8969 8.60932e-03 0.1 8 [ 151] 35 3 5 1 0.83609 134.2188 1.55353e+00 9.3 8 [ 152] 37 1 6 0 0.83276 135.3187 2.30973e-02 0.1 4 [ 153] 53 1 4 6 0.82794 136.9707 2.73269e+00 16.3 8 [ 154] 35 5 1 3 0.82706 137.2809 5.75494e-01 3.4 8 [ 155] 38 1 6 1 0.82649 137.4842 2.61031e-01 1.6 8 [ 156] 33 5 2 2 0.82529 137.9120 1.07764e+00 6.4 8 [ 157] 59 1 3 7 0.82380 138.4538 1.07149e-01 0.6 8 [ 158] 40 0 6 2 0.82176 139.2099 5.27006e-01 3.1 4 [ 159] 41 4 3 4 0.82088 139.5441 3.67967e-01 2.2 8 [ 160] 45 4 2 5 0.81972 139.9871 6.17810e-01 3.7 8 [ 161] 36 4 4 2 0.81887 140.3136 1.44909e-01 0.9 8 [ 162] 66 1 1 8 0.81829 140.5382 5.15057e-01 3.1 8 [ 163] 38 3 5 2 0.81748 140.8582 1.17579e+00 7.0 8 [ 164] 45 2 5 4 0.81248 142.8907 7.81898e-01 4.7 8 [ 165] 58 3 0 7 0.81179 143.1832 1.06550e-02 0.1 4 [ 166] 41 1 6 2 0.80849 144.6147 1.11576e+00 6.6 8 [ 167] 59 3 1 7 0.80163 147.8296 4.62143e-01 2.8 8 [ 168] 68 0 2 8 0.80052 148.3882 1.88946e+00 11.3 4 [ 169] 51 1 5 5 0.79924 149.0412 9.03996e-01 5.4 8 [ 170] 34 5 3 0 0.79712 150.1616 8.22229e-01 4.9 4 [ 171] 52 4 0 6 0.79680 150.3346 7.99466e-01 4.8 4 [ 172] 38 5 2 3 0.79606 150.7418 4.18054e-02 0.2 8 [ 173] 54 3 3 6 0.79552 151.0408 4.90820e+00 29.3 8 [ 174] 40 2 6 0 0.79329 152.3174 4.89855e-01 2.9 4 [ 175] 45 0 6 3 0.79289 152.5506 1.73176e-01 1.0 4 [ 176] 35 5 3 1 0.79162 153.3157 1.33176e-01 0.8 8 [ 177] 41 4 4 3 0.79029 154.1398 1.88442e+00 11.2 8 [ 178] 68 2 0 8 0.79013 154.2426 1.99914e-01 1.2 4 [ 179] 56 2 4 6 0.78912 154.8922 1.58179e-01 0.9 16 [ 180] 50 3 4 5 0.78826 155.4601 4.15924e+00 24.8 16 [ 181] 41 2 6 1 0.78786 155.7269 3.26570e-01 1.9 8 [ 182] 53 4 1 6 0.78719 156.1835 2.81158e+00 16.8 8 [ 183] 42 5 1 4 0.78672 156.5089 4.21305e-01 2.5 8 [ 184] 62 2 3 7 0.78553 157.3579 1.29338e+00 7.7 8 [ 185] 46 1 6 3 0.78095 161.0120 3.83211e+00 22.8 8 [ 186] 69 2 1 8 0.78075 161.1833 3.00036e+00 17.9 8 [ 187] 38 5 3 2 0.77576 166.3317 3.19830e-01 1.9 8 [ 188] 62 3 2 7 0.77331 169.8037 1.16393e-04 0.0 8 [ 189] 44 2 6 2 0.77223 171.8026 1.44521e+00 8.6 8 [ 190] 50 4 3 5 0.77112 174.5407 3.13891e+00 18.7 8