# TITLE *Tin grey-Sn-[FD3-MS] Thewlis, J.;Davey, A.R.[1992] [Tin-alpha grey below 286.4 K/13.2 C] # CELL 6.489200 6.489200 6.489200 90.000000 90.000000 90.000000 # SPCGRP F D 3 M CUBIC STRUCTURE # ATOM SN 1 0.000000 0.000000 0.000000 # SCATTERING FACTOR COEFFICIENTS: SN F= 0.623 CM-12 # Reference: Nature (1954) 174, 1011-1011 ; Phase Transition (1992) 38, 127-220 # # Physical parameters: # sigma_coh 4.871 coherent scattering cross section in [barn] # sigma_inc 0.022 incoherent scattering cross section in [barn] # sigma_abs 0.626 absorption scattering cross section in [barn] # density 5.77 in [g/cm^3] # weight 118.7 in [g/mol] # nb_atoms 16 in [atoms/unit cell] # T_m 505.08 melting temperature in [K] # T_b 2875 boiling temperature in [K] # At_number 50 atomic number Z # lattice_a 6.4892 lattice parameter a in [Angs] # # Format parameters: Lazy format # column_j 17 multiplicity 'j' # column_d 6 d-spacing 'd' in [Angs] # column_F 13 norm of scattering factor |F| in [barn^0.5] # column_h 1 # column_k 2 # column_l 3 # # H K L THETA 2THETA D VALUE 1/D**2 SIN2*1000 H K L INTENSITY /F(HKL)/ A(HKL) B(HKL) PHA.ANG. MULT LPG 1 1 1 7.67 15.34 3.7465 0.0712 17.81 1 1 1 1000.0 4.9 -4.90 0.00 180.00 8 56.65 2 2 0 12.59 25.18 2.2943 0.1900 47.49 2 2 0 0.0 0.0 0.00 0.00 0.00 12 21.57 3 1 1 14.81 29.61 1.9566 0.2612 65.31 3 1 1 762.7 4.7 4.67 0.00 0.00 24 15.84 2 2 2 15.48 30.96 1.8733 0.2850 71.24 2 2 2 924.1 9.3 9.28 0.00 0.00 8 14.56 4 0 0 17.95 35.90 1.6223 0.3800 94.99 4 0 0 502.2 9.1 9.06 0.00 0.00 6 11.07 3 3 1 19.62 39.25 1.4887 0.4512 112.80 3 3 1 412.2 4.5 4.45 0.00 0.00 24 9.41 4 2 2 22.18 44.35 1.3246 0.5699 142.48 4 2 2 0.0 0.0 0.00 0.00 0.00 24 7.58 5 1 1 23.60 47.20 1.2488 0.6412 160.30 5 1 1 271.1 4.2 -4.25 0.00 180.00 24 6.81 3 3 3 23.60 47.20 1.2488 0.6412 160.30 3 3 3 90.4 4.2 -4.25 0.00 180.00 8 6.81 4 4 0 25.84 51.68 1.1471 0.7599 189.98 4 4 0 439.0 8.2 8.24 0.00 0.00 12 5.85 5 3 1 27.12 54.24 1.0969 0.8312 207.79 5 3 1 391.6 4.0 4.05 0.00 0.00 48 5.41 4 4 2 27.54 55.07 1.0815 0.8549 213.73 4 4 2 0.0 0.0 0.00 0.00 0.00 24 5.28 6 2 0 29.16 58.33 1.0260 0.9499 237.47 6 2 0 0.0 0.0 0.00 0.00 0.00 24 4.82 5 3 3 30.35 60.70 0.9896 1.0211 255.29 5 3 3 149.5 3.9 3.86 0.00 0.00 24 4.54 6 2 2 30.74 61.47 0.9783 1.0449 261.22 6 2 2 579.8 7.7 7.68 0.00 0.00 24 4.45 4 4 4 32.26 64.53 0.9366 1.1399 284.97 4 4 4 171.7 7.5 7.50 0.00 0.00 8 4.15 5 5 1 33.38 66.77 0.9087 1.2111 302.78 5 5 1 118.5 3.7 -3.68 0.00 180.00 24 3.96 7 1 1 33.38 66.77 0.9087 1.2111 302.78 7 1 1 118.5 3.7 3.68 0.00 0.00 24 3.96 6 4 2 35.21 70.42 0.8672 1.3299 332.46 6 4 2 0.0 0.0 0.00 0.00 0.00 48 3.68 5 5 3 36.29 72.58 0.8448 1.4011 350.28 5 5 3 96.5 3.5 3.51 0.00 0.00 24 3.54 7 3 1 36.29 72.58 0.8448 1.4011 350.28 7 3 1 192.9 3.5 3.51 0.00 0.00 48 3.54 8 0 0 38.05 76.11 0.8112 1.5198 379.96 8 0 0 85.8 6.8 6.82 0.00 0.00 6 3.34 7 3 3 39.10 78.20 0.7928 1.5911 397.77 7 3 3 80.2 3.3 -3.35 0.00 180.00 24 3.24 6 4 4 39.45 78.90 0.7869 1.6148 403.71 6 4 4 0.0 0.0 0.00 0.00 0.00 24 3.21 6 6 0 40.83 81.66 0.7648 1.7098 427.45 6 6 0 0.0 0.0 0.00 0.00 0.00 12 3.09 8 2 2 40.83 81.66 0.7648 1.7098 427.45 8 2 2 0.0 0.0 0.00 0.00 0.00 24 3.09 7 5 1 41.86 83.72 0.7493 1.7811 445.27 7 5 1 135.8 3.2 3.19 0.00 0.00 48 3.02 5 5 5 41.86 83.72 0.7493 1.7811 445.27 5 5 5 22.6 3.2 -3.19 0.00 180.00 8 3.02 6 6 2 42.20 84.40 0.7444 1.8048 451.20 6 6 2 266.3 6.3 6.35 0.00 0.00 24 2.99 8 4 0 43.56 87.13 0.7255 1.8998 474.95 8 4 0 246.7 6.2 6.20 0.00 0.00 24 2.91 7 5 3 44.59 89.17 0.7123 1.9710 492.76 7 5 3 116.7 3.0 3.04 0.00 0.00 48 2.85 9 1 1 44.59 89.17 0.7123 1.9710 492.76 9 1 1 58.4 3.0 -3.04 0.00 180.00 24 2.85 8 4 2 44.93 89.85 0.7080 1.9948 498.70 8 4 2 0.0 0.0 0.00 0.00 0.00 48 2.83 6 6 4 46.29 92.57 0.6918 2.0898 522.44 6 6 4 0.0 0.0 0.00 0.00 0.00 24 2.77 9 3 1 47.31 94.62 0.6803 2.1610 540.26 9 3 1 101.7 2.9 2.90 0.00 0.00 48 2.73 8 4 4 49.02 98.04 0.6623 2.2798 569.94 8 4 4 187.8 5.6 5.64 0.00 0.00 24 2.68 9 3 3 50.05 100.11 0.6522 2.3510 587.75 9 3 3 44.9 2.8 2.77 0.00 0.00 24 2.65 7 7 1 50.05 100.11 0.6522 2.3510 587.75 7 7 1 44.9 2.8 2.77 0.00 0.00 24 2.65 7 5 5 50.05 100.11 0.6522 2.3510 587.75 7 5 5 44.9 2.8 2.77 0.00 0.00 24 2.65 10 2 0 51.79 103.58 0.6363 2.4697 617.43 10 2 0 0.0 0.0 0.00 0.00 0.00 24 2.62 8 6 2 51.79 103.58 0.6363 2.4697 617.43 8 6 2 0.0 0.0 0.00 0.00 0.00 48 2.62 9 5 1 52.85 105.69 0.6273 2.5410 635.25 9 5 1 80.3 2.6 -2.64 0.00 180.00 48 2.61 7 7 3 52.85 105.69 0.6273 2.5410 635.25 7 7 3 40.1 2.6 -2.64 0.00 180.00 24 2.61 10 2 2 53.20 106.40 0.6244 2.5647 641.18 10 2 2 158.5 5.2 5.25 0.00 0.00 24 2.60 6 6 6 53.20 106.40 0.6244 2.5647 641.18 6 6 6 52.8 5.2 5.25 0.00 0.00 8 2.60 9 5 3 55.72 111.44 0.6051 2.7310 682.74 9 5 3 72.8 2.5 2.52 0.00 0.00 48 2.60 8 6 4 56.08 112.17 0.6025 2.7547 688.68 8 6 4 0.0 0.0 0.00 0.00 0.00 48 2.60 10 4 2 57.57 115.14 0.5924 2.8497 712.42 10 4 2 0.0 0.0 0.00 0.00 0.00 48 2.62 7 7 5 58.71 117.42 0.5851 2.9209 730.24 7 7 5 33.6 2.4 2.40 0.00 0.00 24 2.64 11 1 1 58.71 117.42 0.5851 2.9209 730.24 11 1 1 33.6 2.4 2.40 0.00 0.00 24 2.64 8 8 0 60.66 121.32 0.5736 3.0397 759.92 8 8 0 64.5 4.7 4.66 0.00 0.00 12 2.69 9 5 5 61.87 123.74 0.5670 3.1109 777.73 9 5 5 31.6 2.3 -2.29 0.00 180.00 24 2.73 11 3 1 61.87 123.74 0.5670 3.1109 777.73 11 3 1 63.2 2.3 2.29 0.00 0.00 48 2.73 9 7 1 61.87 123.74 0.5670 3.1109 777.73 9 7 1 63.2 2.3 2.29 0.00 0.00 48 2.73 10 4 4 62.28 124.56 0.5648 3.1347 783.67 10 4 4 0.0 0.0 0.00 0.00 0.00 24 2.74 8 8 2 62.28 124.56 0.5648 3.1347 783.67 8 8 2 0.0 0.0 0.00 0.00 0.00 24 2.74 10 6 0 63.97 127.94 0.5564 3.2297 807.41 10 6 0 0.0 0.0 0.00 0.00 0.00 24 2.82 8 6 6 63.97 127.94 0.5564 3.2297 807.41 8 6 6 0.0 0.0 0.00 0.00 0.00 24 2.82 11 3 3 65.29 130.58 0.5504 3.3009 825.23 11 3 3 30.5 2.2 -2.18 0.00 180.00 24 2.90 9 7 3 65.29 130.58 0.5504 3.3009 825.23 9 7 3 61.1 2.2 2.18 0.00 0.00 48 2.90 10 6 2 65.74 131.48 0.5484 3.3246 831.16 10 6 2 243.8 4.3 4.34 0.00 0.00 48 2.93 12 0 0 67.61 135.22 0.5408 3.4196 854.91 12 0 0 30.5 4.2 4.24 0.00 0.00 6 3.07 8 8 4 67.61 135.22 0.5408 3.4196 854.91 8 8 4 121.9 4.2 4.24 0.00 0.00 24 3.07 11 5 1 69.10 138.20 0.5352 3.4909 872.72 11 5 1 61.5 2.1 2.08 0.00 0.00 48 3.21 7 7 7 69.10 138.20 0.5352 3.4909 872.72 7 7 7 10.3 2.1 -2.08 0.00 180.00 8 3.21 12 2 2 71.80 143.59 0.5263 3.6096 902.40 12 2 2 0.0 0.0 0.00 0.00 0.00 24 3.55 10 6 4 71.80 143.59 0.5263 3.6096 902.40 10 6 4 0.0 0.0 0.00 0.00 0.00 48 3.55 9 7 5 73.59 147.19 0.5212 3.6809 920.22 9 7 5 67.0 2.0 1.99 0.00 0.00 48 3.85 11 5 3 73.59 147.19 0.5212 3.6809 920.22 11 5 3 67.0 2.0 1.99 0.00 0.00 48 3.85 12 4 0 77.07 154.13 0.5130 3.7996 949.90 12 4 0 154.4 3.9 3.86 0.00 0.00 24 4.70 9 9 1 79.65 159.30 0.5083 3.8708 967.71 9 9 1 45.6 1.9 -1.89 0.00 180.00 24 5.75 8 8 6 80.66 161.31 0.5067 3.8946 973.65 8 8 6 0.0 0.0 0.00 0.00 0.00 24 6.33 12 4 2 80.66 161.31 0.5067 3.8946 973.65 12 4 2 0.0 0.0 0.00 0.00 0.00 48 6.33 10 8 2 87.07 174.15 0.5007 3.9896 997.39 10 8 2 0.0 0.0 0.00 0.00 0.00 48 19.64