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# TITLE *-Cs-[IM3-M] Barrett, C.S.[1956] at 78 K [toxic]
# CELL 6.067000 6.067000 6.067000 90.000000 90.000000 90.000000
# SPCGRP I M 3 M CUBIC STRUCTURE
# ATOM CS 1 0.000000 0.000000 0.000000
# SCATTERING FACTOR COEFFICIENTS: CS F= 0.542 CM-12
# Reference: Acta Crystallographica (1956) 9, 671-677
#
# Physical parameters:
# sigma_coh 3.69 coherent scattering cross section (single atom) in [barn]
# sigma_inc 0.21 incoherent scattering cross section (single atom) in [barn]
# sigma_abs 29.0 absorption scattering cross section (single atom) in [barn]
# density 1.93 in [g/cm^3]
# weight 132.90 in [g/mol] (single atom)
# multiplicity 2 in [atoms/unit cell]
# Vc 223.32 volume of unit cell in [A^3]
# v_sound 1090 in [m/s] in liquid
# T_m 301.6 melting temperature in [K]
# T_b 944 boiling temperature in [K]
# At_number 55 atomic number Z
# lattice_a 6.067 lattice parameter a in [Angs]
#
# Format parameters: Lazy format <http://icsd.ill.fr>
# 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 0 6.69 13.39 4.2900 0.0543 13.58 1 1 0 1000.0 1.1 1.07 0.00 0.00 12 74.12
2 0 0 9.49 18.97 3.0335 0.1087 27.17 2 0 0 245.0 1.1 1.05 0.00 0.00 6 37.32
2 1 1 11.65 23.29 2.4768 0.1630 40.75 2 1 1 640.3 1.0 1.04 0.00 0.00 24 25.05
2 2 0 13.48 26.96 2.1450 0.2173 54.34 2 2 0 235.3 1.0 1.03 0.00 0.00 12 18.93
3 1 0 15.11 30.21 1.9186 0.2717 67.92 3 1 0 369.1 1.0 1.01 0.00 0.00 24 15.25
2 2 2 16.59 33.18 1.7514 0.3260 81.50 2 2 2 100.5 1.0 1.00 0.00 0.00 8 12.80
3 2 1 17.96 35.92 1.6215 0.3803 95.09 3 2 1 506.9 1.0 0.99 0.00 0.00 48 11.06
4 0 0 19.25 38.50 1.5167 0.4347 108.67 4 0 0 54.4 1.0 0.97 0.00 0.00 6 9.75
3 3 0 20.47 40.93 1.4300 0.4890 122.25 3 3 0 94.8 1.0 0.96 0.00 0.00 12 8.73
4 1 1 20.47 40.93 1.4300 0.4890 122.25 4 1 1 189.6 1.0 0.96 0.00 0.00 24 8.73
4 2 0 21.63 43.25 1.3566 0.5434 135.84 4 2 0 167.3 0.9 0.95 0.00 0.00 24 7.92
3 3 2 22.74 45.48 1.2935 0.5977 149.42 3 3 2 149.2 0.9 0.93 0.00 0.00 24 7.26
4 2 2 23.81 47.62 1.2384 0.6520 163.01 4 2 2 134.2 0.9 0.92 0.00 0.00 24 6.71
4 3 1 24.85 49.70 1.1898 0.7064 176.59 4 3 1 243.1 0.9 0.91 0.00 0.00 48 6.24
5 1 0 24.85 49.70 1.1898 0.7064 176.59 5 1 0 121.5 0.9 0.91 0.00 0.00 24 6.24
5 2 1 26.83 53.67 1.1077 0.8150 203.76 5 2 1 202.9 0.9 0.88 0.00 0.00 48 5.50
4 4 0 27.79 55.58 1.0725 0.8694 217.34 4 4 0 46.7 0.9 0.87 0.00 0.00 12 5.20
5 3 0 28.72 57.44 1.0405 0.9237 230.92 5 3 0 86.3 0.9 0.86 0.00 0.00 24 4.94
4 3 3 28.72 57.44 1.0405 0.9237 230.92 4 3 3 86.3 0.9 0.86 0.00 0.00 24 4.94
4 4 2 29.64 59.27 1.0112 0.9780 244.51 4 4 2 80.0 0.8 0.85 0.00 0.00 24 4.71
6 0 0 29.64 59.27 1.0112 0.9780 244.51 6 0 0 20.0 0.8 0.85 0.00 0.00 6 4.71
6 1 1 30.53 61.07 0.9842 1.0324 258.09 6 1 1 74.4 0.8 0.84 0.00 0.00 24 4.50
5 3 2 30.53 61.07 0.9842 1.0324 258.09 5 3 2 148.9 0.8 0.84 0.00 0.00 48 4.50
6 2 0 31.41 62.83 0.9593 1.0867 271.68 6 2 0 69.5 0.8 0.83 0.00 0.00 24 4.31
5 4 1 32.28 64.57 0.9362 1.1410 285.26 5 4 1 130.0 0.8 0.81 0.00 0.00 48 4.15
6 2 2 33.14 66.28 0.9146 1.1954 298.84 6 2 2 60.9 0.8 0.80 0.00 0.00 24 4.00
6 3 1 33.98 67.97 0.8945 1.2497 312.43 6 3 1 114.6 0.8 0.79 0.00 0.00 48 3.86
4 4 4 34.82 69.64 0.8757 1.3040 326.01 4 4 4 18.0 0.8 0.78 0.00 0.00 8 3.74
7 1 0 35.64 71.29 0.8580 1.3584 339.60 7 1 0 50.9 0.8 0.77 0.00 0.00 24 3.62
5 4 3 35.64 71.29 0.8580 1.3584 339.60 5 4 3 101.9 0.8 0.77 0.00 0.00 48 3.62
5 5 0 35.64 71.29 0.8580 1.3584 339.60 5 5 0 25.5 0.8 0.77 0.00 0.00 12 3.62
6 4 0 36.46 72.92 0.8413 1.4127 353.18 6 4 0 48.2 0.8 0.76 0.00 0.00 24 3.52
6 3 3 37.27 74.55 0.8256 1.4671 366.76 6 3 3 45.6 0.8 0.75 0.00 0.00 24 3.43
5 5 2 37.27 74.55 0.8256 1.4671 366.76 5 5 2 45.6 0.8 0.75 0.00 0.00 24 3.43
7 2 1 37.27 74.55 0.8256 1.4671 366.76 7 2 1 91.2 0.8 0.75 0.00 0.00 48 3.43
6 4 2 38.08 76.15 0.8107 1.5214 380.35 6 4 2 86.6 0.7 0.74 0.00 0.00 48 3.34
7 3 0 38.88 77.75 0.7966 1.5757 393.93 7 3 0 41.1 0.7 0.73 0.00 0.00 24 3.26
7 3 2 40.46 80.92 0.7705 1.6844 421.10 7 3 2 74.6 0.7 0.71 0.00 0.00 48 3.12
6 5 1 40.46 80.92 0.7705 1.6844 421.10 6 5 1 74.6 0.7 0.71 0.00 0.00 48 3.12
8 0 0 41.25 82.49 0.7584 1.7387 434.68 8 0 0 8.9 0.7 0.70 0.00 0.00 6 3.06
8 1 1 42.03 84.06 0.7468 1.7931 448.27 8 1 1 34.0 0.7 0.69 0.00 0.00 24 3.00
7 4 1 42.03 84.06 0.7468 1.7931 448.27 7 4 1 67.9 0.7 0.69 0.00 0.00 48 3.00
5 5 4 42.03 84.06 0.7468 1.7931 448.27 5 5 4 34.0 0.7 0.69 0.00 0.00 24 3.00
6 4 4 42.81 85.62 0.7357 1.8474 461.85 6 4 4 32.5 0.7 0.68 0.00 0.00 24 2.95
8 2 0 42.81 85.62 0.7357 1.8474 461.85 8 2 0 32.5 0.7 0.68 0.00 0.00 24 2.95
6 5 3 43.59 87.18 0.7251 1.9017 475.43 6 5 3 62.2 0.7 0.67 0.00 0.00 48 2.90
8 2 2 44.37 88.74 0.7150 1.9561 489.02 8 2 2 29.8 0.7 0.66 0.00 0.00 24 2.86
6 6 0 44.37 88.74 0.7150 1.9561 489.02 6 6 0 14.9 0.7 0.66 0.00 0.00 12 2.86
8 3 1 45.15 90.30 0.7053 2.0104 502.60 8 3 1 57.3 0.7 0.66 0.00 0.00 48 2.82
7 4 3 45.15 90.30 0.7053 2.0104 502.60 7 4 3 57.3 0.7 0.66 0.00 0.00 48 2.82
7 5 0 45.15 90.30 0.7053 2.0104 502.60 7 5 0 28.6 0.7 0.66 0.00 0.00 24 2.82
6 6 2 45.93 91.86 0.6959 2.0647 516.19 6 6 2 27.5 0.6 0.65 0.00 0.00 24 2.79
7 5 2 46.71 93.41 0.6870 2.1191 529.77 7 5 2 52.9 0.6 0.64 0.00 0.00 48 2.75
8 4 0 47.49 94.97 0.6783 2.1734 543.35 8 4 0 25.5 0.6 0.63 0.00 0.00 24 2.72
9 1 0 48.27 96.54 0.6700 2.2277 556.94 9 1 0 24.6 0.6 0.62 0.00 0.00 24 2.70
8 3 3 48.27 96.54 0.6700 2.2277 556.94 8 3 3 24.6 0.6 0.62 0.00 0.00 24 2.70
8 4 2 49.05 98.11 0.6620 2.2821 570.52 8 4 2 47.4 0.6 0.61 0.00 0.00 48 2.67
9 2 1 49.84 99.68 0.6542 2.3364 584.10 9 2 1 45.8 0.6 0.60 0.00 0.00 48 2.65
7 6 1 49.84 99.68 0.6542 2.3364 584.10 7 6 1 45.8 0.6 0.60 0.00 0.00 48 2.65
6 5 5 49.84 99.68 0.6542 2.3364 584.10 6 5 5 22.9 0.6 0.60 0.00 0.00 24 2.65
6 6 4 50.63 101.27 0.6467 2.3908 597.69 6 6 4 22.1 0.6 0.60 0.00 0.00 24 2.64
7 5 4 51.43 102.86 0.6395 2.4451 611.27 7 5 4 42.8 0.6 0.59 0.00 0.00 48 2.62
8 5 1 51.43 102.86 0.6395 2.4451 611.27 8 5 1 42.8 0.6 0.59 0.00 0.00 48 2.62
9 3 0 51.43 102.86 0.6395 2.4451 611.27 9 3 0 21.4 0.6 0.59 0.00 0.00 24 2.62
9 3 2 53.04 106.07 0.6258 2.5538 638.44 9 3 2 40.3 0.6 0.57 0.00 0.00 48 2.60
7 6 3 53.04 106.07 0.6258 2.5538 638.44 7 6 3 40.3 0.6 0.57 0.00 0.00 48 2.60
8 4 4 53.85 107.70 0.6192 2.6081 652.02 8 4 4 19.6 0.6 0.56 0.00 0.00 24 2.60
8 5 3 54.67 109.34 0.6129 2.6624 665.61 8 5 3 38.1 0.6 0.56 0.00 0.00 48 2.60
9 4 1 54.67 109.34 0.6129 2.6624 665.61 9 4 1 38.1 0.6 0.56 0.00 0.00 48 2.60
7 7 0 54.67 109.34 0.6129 2.6624 665.61 7 7 0 9.5 0.6 0.56 0.00 0.00 12 2.60
8 6 0 55.50 111.00 0.6067 2.7168 679.19 8 6 0 18.5 0.5 0.55 0.00 0.00 24 2.60
10 0 0 55.50 111.00 0.6067 2.7168 679.19 10 0 0 4.6 0.5 0.55 0.00 0.00 6 2.60
7 7 2 56.34 112.68 0.6007 2.7711 692.77 7 7 2 18.1 0.5 0.54 0.00 0.00 24 2.60
10 1 1 56.34 112.68 0.6007 2.7711 692.77 10 1 1 18.1 0.5 0.54 0.00 0.00 24 2.60
10 2 0 57.19 114.38 0.5949 2.8254 706.36 10 2 0 17.6 0.5 0.53 0.00 0.00 24 2.61
8 6 2 57.19 114.38 0.5949 2.8254 706.36 8 6 2 35.3 0.5 0.53 0.00 0.00 48 2.61
9 5 0 58.05 116.10 0.5893 2.8798 719.94 9 5 0 17.2 0.5 0.53 0.00 0.00 24 2.62
9 4 3 58.05 116.10 0.5893 2.8798 719.94 9 4 3 34.5 0.5 0.53 0.00 0.00 48 2.62
10 2 2 58.92 117.84 0.5838 2.9341 733.53 10 2 2 16.9 0.5 0.52 0.00 0.00 24 2.64
6 6 6 58.92 117.84 0.5838 2.9341 733.53 6 6 6 5.6 0.5 0.52 0.00 0.00 8 2.64
10 3 1 59.81 119.62 0.5785 2.9884 747.11 10 3 1 33.1 0.5 0.51 0.00 0.00 48 2.66
7 6 5 59.81 119.62 0.5785 2.9884 747.11 7 6 5 33.1 0.5 0.51 0.00 0.00 48 2.66
9 5 2 59.81 119.62 0.5785 2.9884 747.11 9 5 2 33.1 0.5 0.51 0.00 0.00 48 2.66
8 5 5 61.63 123.27 0.5682 3.0971 774.28 8 5 5 16.0 0.5 0.50 0.00 0.00 24 2.72
7 7 4 61.63 123.27 0.5682 3.0971 774.28 7 7 4 16.0 0.5 0.50 0.00 0.00 24 2.72
8 7 1 61.63 123.27 0.5682 3.0971 774.28 8 7 1 32.0 0.5 0.50 0.00 0.00 48 2.72
8 6 4 62.58 125.15 0.5633 3.1514 787.86 8 6 4 31.6 0.5 0.49 0.00 0.00 48 2.76
10 4 0 62.58 125.15 0.5633 3.1514 787.86 10 4 0 15.8 0.5 0.49 0.00 0.00 24 2.76
9 6 1 63.54 127.08 0.5585 3.2058 801.45 9 6 1 31.3 0.5 0.49 0.00 0.00 48 2.80
10 3 3 63.54 127.08 0.5585 3.2058 801.45 10 3 3 15.6 0.5 0.49 0.00 0.00 24 2.80
10 4 2 64.53 129.05 0.5538 3.2601 815.03 10 4 2 31.0 0.5 0.48 0.00 0.00 48 2.85
11 1 0 65.54 131.09 0.5493 3.3145 828.61 11 1 0 15.4 0.5 0.47 0.00 0.00 24 2.92
9 5 4 65.54 131.09 0.5493 3.3145 828.61 9 5 4 30.8 0.5 0.47 0.00 0.00 48 2.92
8 7 3 65.54 131.09 0.5493 3.3145 828.61 8 7 3 30.8 0.5 0.47 0.00 0.00 48 2.92
9 6 3 67.68 135.36 0.5405 3.4231 855.78 9 6 3 30.8 0.5 0.46 0.00 0.00 48 3.08
11 2 1 67.68 135.36 0.5405 3.4231 855.78 11 2 1 30.8 0.5 0.46 0.00 0.00 48 3.08
10 5 1 67.68 135.36 0.5405 3.4231 855.78 10 5 1 30.8 0.5 0.46 0.00 0.00 48 3.08
8 8 0 68.81 137.62 0.5363 3.4775 869.36 8 8 0 7.8 0.5 0.45 0.00 0.00 12 3.18
11 3 0 69.99 139.99 0.5321 3.5318 882.95 11 3 0 15.7 0.4 0.45 0.00 0.00 24 3.31
9 7 0 69.99 139.99 0.5321 3.5318 882.95 9 7 0 15.7 0.4 0.45 0.00 0.00 24 3.31
8 8 2 71.24 142.47 0.5281 3.5861 896.53 8 8 2 16.0 0.4 0.44 0.00 0.00 24 3.47
10 4 4 71.24 142.47 0.5281 3.5861 896.53 10 4 4 16.0 0.4 0.44 0.00 0.00 24 3.47
10 5 3 72.55 145.11 0.5241 3.6405 910.12 10 5 3 32.9 0.4 0.44 0.00 0.00 48 3.66
11 3 2 72.55 145.11 0.5241 3.6405 910.12 11 3 2 32.9 0.4 0.44 0.00 0.00 48 3.66
9 7 2 72.55 145.11 0.5241 3.6405 910.12 9 7 2 32.9 0.4 0.44 0.00 0.00 48 3.66
7 7 6 72.55 145.11 0.5241 3.6405 910.12 7 7 6 16.5 0.4 0.44 0.00 0.00 24 3.66
8 6 6 73.96 147.93 0.5202 3.6948 923.70 8 6 6 17.1 0.4 0.43 0.00 0.00 24 3.92
10 6 0 73.96 147.93 0.5202 3.6948 923.70 10 6 0 17.1 0.4 0.43 0.00 0.00 24 3.92
8 7 5 75.50 150.99 0.5165 3.7491 937.28 8 7 5 36.2 0.4 0.42 0.00 0.00 48 4.26
11 4 1 75.50 150.99 0.5165 3.7491 937.28 11 4 1 36.2 0.4 0.42 0.00 0.00 48 4.26
10 6 2 77.19 154.39 0.5128 3.8035 950.87 10 6 2 39.3 0.4 0.42 0.00 0.00 48 4.74
9 6 5 79.13 158.26 0.5091 3.8578 964.45 9 6 5 44.3 0.4 0.41 0.00 0.00 48 5.50
12 0 0 81.48 162.95 0.5056 3.9121 978.04 12 0 0 6.8 0.4 0.41 0.00 0.00 6 6.90
8 8 4 81.48 162.95 0.5056 3.9121 978.04 8 8 4 27.0 0.4 0.41 0.00 0.00 24 6.90
9 7 4 84.75 169.49 0.5021 3.9665 991.62 9 7 4 84.1 0.4 0.40 0.00 0.00 48 11.02
12 1 1 84.75 169.49 0.5021 3.9665 991.62 12 1 1 42.0 0.4 0.40 0.00 0.00 24 11.02
11 5 0 84.75 169.49 0.5021 3.9665 991.62 11 5 0 42.0 0.4 0.40 0.00 0.00 24 11.02
9 8 1 84.75 169.49 0.5021 3.9665 991.62 9 8 1 84.1 0.4 0.40 0.00 0.00 48 11.02
11 4 3 84.75 169.49 0.5021 3.9665 991.62 11 4 3 84.1 0.4 0.40 0.00 0.00 48 11.02
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