#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:03:04 +0300 (Thu, 26 Apr 2018) $ #$Revision: 632 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100013.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_8100013 loop_ _publ_author_name 'Nagl, A.' _publ_section_title ; The crystal structure of a thallium sulfosalt, Tl8Pb4Sb21As19S68 Locality: Jas Roux, France ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 85 _journal_page_last 106 _journal_volume 150 _journal_year 1979 _chemical_compound_source R140106 _chemical_formula_sum 'As19 Pb4 S68 Sb21 Tl8' _chemical_name_mineral Chabourneite _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 83.98 _cell_angle_beta 89.06 _cell_angle_gamma 83.20 _cell_length_a 16.320 _cell_length_b 21.3180 _cell_length_c 8.543 _cell_volume 2934.986 _exptl_crystal_density_diffrn 4.880 _cod_original_formula_sum 'Tl8 Pb4 Sb21 As19 S68' _cod_database_code 9011429 _raman_determination_method experimental _raman_measurement_device.location 'Arizona University' _raman_measurement_device.company 'Thermo Scientific' _raman_measurement_device.model 'Nicolet Almega XR' _raman_measurement_device.optics_type microscope _raman_measurement_device.microscope_system dispersive _raman_measurement_device.microscope_objective_magnification 50 _raman_measurement_device.microscope_numerical_aperture 0.5 _raman_measurement_device.excitation_laser_type helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 1 _raman_measurement_device.diffraction_grating 400 _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 _raman_measurement.pressure 100 _raman_measurement.background_subtraction no _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.baseline_correction no _raman_measurement.baseline_correction_details ; No baseline correction method was applied. ; _raman_measurement.integration_time 10 _rod_data_source.file R140106.rod _rod_data_source.block 3500000 _rod_database.code 8100013 loop_ _raman_complementary.id _raman_complementary.method 1 XRD loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.standard 1 neon_lamp loop_ _rod_related_entry.id _rod_related_entry.code _rod_related_entry.database _rod_related_entry.uri _rod_related_entry.description 1 9011429 COD http://www.crystallography.net/cod/9011429.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 91.55994 0.0000000E+00 92.04205 79.09961 92.52417 200.2581 93.00629 317.0029 93.48840 402.0359 93.97052 439.4158 94.45264 430.1650 94.93475 396.3264 95.41687 356.0464 95.89898 310.1077 96.38110 268.1979 96.86321 245.8645 97.34533 220.2249 97.82745 185.2463 98.30956 156.5719 98.79168 128.2273 99.27380 98.62891 99.75591 71.64026 100.2380 48.48022 100.7201 28.28284 101.2023 9.942383 101.6844 4.799438 102.1665 13.10364 102.6486 11.40283 103.1307 6.302490 103.6128 4.138550 104.0950 5.645874 104.5771 6.792969 105.0592 5.665283 105.5413 2.931519 106.0234 0.9218750 106.5055 6.325317 106.9877 12.73401 107.4698 18.07239 107.9519 21.47180 108.4340 24.54822 108.9161 27.27014 109.3982 30.06702 109.8804 33.88452 110.3625 40.49548 110.8446 50.96448 111.3267 61.29749 111.8088 68.89392 112.2909 77.05408 112.7731 86.92114 113.2552 98.90405 113.7373 113.1925 114.2194 129.9587 114.7015 150.8085 115.1836 172.1039 115.6658 193.1313 116.1479 214.9584 116.6300 238.3179 117.1121 263.4919 117.5942 291.0051 118.0763 323.2877 118.5584 360.5800 119.0406 397.5687 119.5227 433.2649 120.0048 468.0994 120.4869 501.8848 120.9690 534.4523 121.4511 565.6064 121.9333 595.6287 122.4154 624.2839 122.8975 652.1338 123.3796 679.0658 123.8617 705.0303 124.3438 730.9023 124.8260 756.8353 125.3081 782.7794 125.7902 809.2047 126.2723 836.6292 126.7544 863.7886 127.2365 887.4692 127.7187 907.2190 128.2008 926.4487 128.6829 955.1807 129.1650 988.3104 129.6471 1020.038 130.1292 1045.116 130.6114 1061.270 131.0935 1067.125 131.5756 1058.614 132.0577 1038.381 132.5398 1006.589 133.0219 967.1987 133.5041 925.1161 133.9862 881.9813 134.4683 837.8293 134.9504 790.5020 135.4325 738.3326 135.9146 684.9514 136.3968 632.2449 136.8789 580.5266 137.3610 529.2776 137.8431 478.2220 138.3252 426.7742 138.8073 378.4849 139.2895 333.1704 139.7716 291.1062 140.2537 252.7556 140.7358 218.5160 141.2179 187.4896 141.7000 158.7947 142.1821 132.1052 142.6643 108.4858 143.1464 87.68408 143.6285 70.16919 144.1106 57.73218 144.5927 52.14502 145.0748 50.86060 145.5570 50.02759 146.0391 49.65820 146.5212 53.05029 147.0033 64.06055 147.4854 83.42578 147.9675 103.4868 148.4497 121.3323 148.9318 140.7722 149.4139 166.2253 149.8960 195.8057 150.3781 228.9995 150.8602 265.1057 151.3424 305.6196 151.8245 346.7205 152.3066 387.3064 152.7887 428.6296 153.2708 472.8047 153.7529 520.2417 154.2351 569.0510 154.7172 614.4136 155.1993 657.0415 155.6814 694.3408 156.1635 729.7683 156.6456 759.0449 157.1278 777.1726 157.6099 781.8137 158.0920 773.2664 158.5741 751.3037 159.0562 715.3689 159.5383 668.7297 160.0205 608.4614 160.5026 538.4509 160.9847 465.2178 161.4668 391.2910 161.9489 317.4556 162.4310 248.7773 162.9131 185.4070 163.3953 126.9417 163.8774 72.96191 164.3595 23.46802 164.8416 19.75073 165.3237 54.61377 165.8058 81.98511 166.2880 105.1362 166.7701 124.7603 167.2522 140.1262 167.7343 150.0063 168.2164 154.0137 168.6985 154.3213 169.1807 151.6062 169.6628 146.1538 170.1449 137.6599 170.6270 125.9294 171.1091 111.1697 171.5912 93.49219 172.0734 71.56055 172.5555 48.95947 173.0376 27.79272 173.5197 6.713623 174.0018 16.36963 174.4839 42.66553 174.9661 71.88379 175.4482 101.9834 175.9303 134.0994 176.4124 165.9453 176.8945 195.5386 177.3766 224.4670 177.8588 255.1289 178.3409 289.5620 178.8230 327.8743 179.3051 366.5193 179.7872 404.8765 180.2693 444.2031 180.7515 484.8118 181.2336 526.7119 181.7157 569.3032 182.1978 612.0811 182.6799 654.8962 183.1620 699.3928 183.6441 746.6333 184.1263 794.1611 184.6084 840.8599 185.0905 886.5818 185.5726 931.6985 186.0547 976.5732 186.5368 1021.258 187.0190 1062.406 187.5011 1100.061 187.9832 1134.027 188.4653 1164.721 188.9474 1191.977 189.4296 1214.390 189.9117 1230.055 190.3938 1238.754 190.8759 1243.200 191.3580 1244.133 191.8401 1240.651 192.3223 1231.885 192.8044 1217.744 193.2865 1198.074 193.7686 1170.318 194.2507 1136.367 194.7328 1100.402 195.2150 1063.268 195.6971 1024.915 196.1792 984.8257 196.6613 942.3000 197.1434 899.4133 197.6255 857.0679 198.1077 815.2532 198.5898 775.0176 199.0719 736.5793 199.5540 699.8833 200.0361 664.8418 200.5182 630.0737 201.0004 599.2773 201.4825 575.3845 201.9646 556.4951 202.4467 538.5828 202.9288 518.3455 203.4109 496.0737 203.8930 477.0750 204.3752 462.3730 204.8573 450.6333 205.3394 442.6077 205.8215 437.1580 206.3036 431.7190 206.7857 423.6980 207.2679 412.7834 207.7500 405.2817 208.2321 403.3137 208.7142 403.0601 209.1963 404.1431 209.6784 406.0891 210.1606 408.1731 210.6427 409.6516 211.1248 410.3035 211.6069 412.1511 212.0890 415.6113 212.5711 419.7205 213.0533 423.8037 213.5354 428.1143 214.0175 433.6213 214.4996 441.3354 214.9817 451.6545 215.4638 461.6138 215.9460 470.6738 216.4281 479.9731 216.9102 490.0884 217.3923 501.0024 217.8744 512.4697 218.3565 524.0796 218.8387 535.7434 219.3208 549.2710 219.8029 564.2153 220.2850 581.1584 220.7671 601.6936 221.2492 625.3174 221.7314 648.5247 222.2135 667.7363 222.6956 681.0640 223.1777 696.2751 223.6598 715.2878 224.1419 735.4600 224.6240 755.3621 225.1062 775.0828 225.5883 794.2297 226.0704 812.0984 226.5525 829.2439 227.0346 848.7778 227.5167 873.1406 227.9989 898.9314 228.4810 921.9497 228.9631 941.9836 229.4452 963.7993 229.9273 991.0732 230.4094 1022.872 230.8916 1056.547 231.3737 1093.788 231.8558 1130.983 232.3379 1163.170 232.8200 1189.734 233.3021 1215.509 233.7843 1243.656 234.2664 1273.070 234.7485 1302.406 235.2306 1332.966 235.7127 1361.901 236.1948 1384.875 236.6770 1400.952 237.1591 1415.375 237.6412 1433.059 238.1233 1449.985 238.6054 1461.545 239.0875 1466.555 239.5697 1465.241 240.0518 1457.014 240.5339 1440.272 241.0160 1421.458 241.4981 1405.171 241.9802 1387.299 242.4624 1363.033 242.9445 1330.161 243.4266 1292.272 243.9087 1255.788 244.3908 1222.357 244.8729 1185.766 245.3550 1142.882 245.8372 1097.258 246.3193 1051.323 246.8014 1005.722 247.2835 961.0911 247.7656 917.7327 248.2477 875.7192 248.7299 835.2056 249.2120 795.9905 249.6941 758.3167 250.1762 722.6011 250.6583 688.8838 251.1404 656.8921 251.6226 625.5100 252.1047 593.6660 252.5868 565.6331 253.0689 543.5227 253.5510 523.5598 254.0331 503.1804 254.5153 481.7322 254.9974 459.8298 255.4795 437.9453 255.9616 414.9924 256.4437 394.8496 256.9258 378.3660 257.4080 363.5730 257.8901 348.9578 258.3722 334.3669 258.8543 320.7571 259.3364 309.6985 259.8185 302.8689 260.3007 294.3198 260.7828 281.6672 261.2649 269.3660 261.7470 260.1028 262.2291 254.1287 262.7112 250.2012 263.1934 246.7131 263.6755 242.9797 264.1576 242.5486 264.6397 245.4937 265.1218 250.9224 265.6039 258.4255 266.0861 267.9390 266.5682 279.6011 267.0503 293.5930 267.5324 309.9958 268.0145 328.5500 268.4966 349.4136 268.9788 371.7654 269.4609 394.1506 269.9430 417.3137 270.4251 443.8174 270.9072 476.0454 271.3893 514.0098 271.8715 552.9851 272.3536 590.8494 272.8357 631.4243 273.3178 675.4045 273.7999 723.2292 274.2820 775.6833 274.7642 833.5332 275.2463 896.5901 275.7284 961.7227 276.2105 1027.500 276.6926 1096.532 277.1747 1169.882 277.6568 1247.666 278.1389 1329.441 278.6211 1414.972 279.1032 1504.198 279.5853 1598.263 280.0674 1697.400 280.5495 1800.164 281.0316 1906.121 281.5138 2015.410 281.9959 2128.813 282.4780 2246.773 282.9601 2368.406 283.4422 2489.271 283.9243 2608.884 284.4065 2729.376 284.8886 2852.959 285.3707 2977.077 285.8528 3097.667 286.3349 3213.408 286.8170 3326.208 287.2992 3440.609 287.7813 3557.468 288.2634 3671.400 288.7455 3780.427 289.2276 3885.920 289.7097 3988.465 290.1919 4088.366 290.6740 4186.196 291.1561 4282.180 291.6382 4375.109 292.1203 4474.135 292.6024 4582.990 293.0846 4696.762 293.5667 4810.041 294.0488 4922.613 294.5309 5037.807 295.0130 5158.749 295.4951 5286.043 295.9773 5417.013 296.4594 5552.415 296.9415 5690.833 297.4236 5833.639 297.9057 5979.597 298.3878 6123.055 298.8700 6260.440 299.3521 6391.082 299.8342 6516.929 300.3163 6642.099 300.7984 6757.996 301.2805 6861.679 301.7627 6952.652 302.2448 7031.518 302.7269 7100.409 303.2090 7155.188 303.6911 7187.824 304.1732 7196.754 304.6554 7190.067 305.1375 7172.757 305.6196 7142.773 306.1017 7094.463 306.5838 7025.436 307.0659 6937.539 307.5481 6833.532 308.0302 6714.758 308.5123 6583.878 308.9944 6440.615 309.4765 6286.328 309.9586 6123.431 310.4408 5952.312 310.9229 5775.815 311.4050 5598.492 311.8871 5419.915 312.3692 5241.241 312.8513 5062.761 313.3335 4884.025 313.8156 4703.781 314.2977 4522.377 314.7798 4338.058 315.2619 4148.458 315.7440 3952.824 316.2262 3753.056 316.7083 3547.569 317.1904 3339.114 317.6725 3129.591 318.1546 2918.464 318.6367 2707.239 319.1188 2494.655 319.6010 2283.453 320.0831 2079.754 320.5652 1879.136 321.0473 1688.956 321.5294 1511.345 322.0115 1347.412 322.4937 1198.032 322.9758 1065.303 323.4579 947.3699 323.9400 842.4402 324.4221 750.3442 324.9042 667.1484 325.3864 592.1074 325.8685 524.7122 326.3506 463.5394 326.8327 408.2943 327.3148 358.3850 327.7969 313.4723 328.2791 273.4906 328.7612 237.0120 329.2433 205.0514 329.7254 176.1024 330.2075 148.3430 330.6896 121.4148 331.1718 96.27612 331.6539 73.83972 332.1360 54.46387 332.6181 36.58923 333.1002 20.52588 333.5823 5.844482 334.0645 7.996094 334.5466 20.82227 335.0287 32.23694 335.5108 41.67725 335.9929 49.32581 336.4750 56.47510 336.9572 63.81738 337.4393 70.21527 337.9214 75.40350 338.4035 79.34644 338.8856 81.64594 339.3677 81.96210 339.8499 80.94275 340.3320 80.23456 340.8141 80.54523 341.2962 79.86115 341.7783 78.03406 342.2604 74.91626 342.7426 69.98431 343.2247 63.07812 343.7068 55.18182 344.1889 47.61261 344.6710 40.56042 345.1531 33.24329 345.6353 25.73505 346.1174 17.88135 346.5995 9.509338 347.0816 0.6295170 347.5637 8.596313 348.0458 18.04535 348.5280 27.73889 349.0101 37.46613 349.4922 47.50208 349.9743 57.28857 350.4564 66.35748 350.9385 74.97852 351.4207 83.87445 351.9028 93.52551 352.3849 103.6011 352.8670 112.6924 353.3491 120.5784 353.8312 127.7822 354.3134 133.6826 354.7955 139.1945 355.2776 145.5813 355.7597 153.2499 356.2418 161.2713 356.7239 168.1236 357.2061 173.7674 357.6882 178.0676 358.1703 181.1437 358.6524 182.9193 359.1345 184.0073 359.6166 184.0292 360.0987 181.4037 360.5808 174.2435 361.0630 162.0344 361.5451 150.0957 362.0272 139.6174 362.5093 128.2104 362.9914 114.2211 363.4735 98.70374 363.9557 84.08038 364.4378 71.82288 364.9199 61.38397 365.4020 50.35626 365.8841 37.01672 366.3662 25.61450 366.8484 16.52185 367.3305 9.580872 367.8126 5.139404 368.2947 3.198547 368.7768 2.348083 369.2589 0.1471560 369.7411 4.526611 370.2232 7.390808 370.7053 7.483459 371.1874 6.601379 371.6695 5.492371 372.1516 4.268616 372.6338 2.916138 373.1159 1.405334 373.5980 0.2710570 374.0801 2.169067 374.5622 4.689697 375.0443 6.917847 375.5265 8.082550 376.0086 8.865448 376.4907 10.38748 376.9728 13.24417 377.4549 16.95941 377.9370 20.54099 378.4192 24.04666 378.9013 27.25876 379.3834 29.90439 379.8655 32.36993 380.3476 34.92035 380.8297 37.61133 381.3119 40.39487 381.7940 43.21124 382.2761 46.06134 382.7582 49.08389 383.2403 52.37900 383.7224 55.77560 384.2046 59.29904 384.6867 62.84894 385.1688 66.04303 385.6509 68.65933 386.1330 70.79529 386.6151 72.42099 387.0973 73.25211 387.5794 74.62784 388.0615 78.03088 388.5436 82.26752 389.0257 85.61102 389.5078 87.44781 389.9900 88.85068 390.4721 90.60904 390.9542 92.71106 391.4363 95.15701 391.9184 97.90695 392.4005 100.5594 392.8827 102.8210 393.3648 104.7232 393.8469 105.9572 394.3290 106.3019 394.8111 105.8806 395.2932 104.8423 395.7754 103.1938 396.2575 101.5551 396.7396 100.6930 397.2217 100.6247 397.7038 100.0986 398.1859 99.09909 398.6681 97.50827 399.1501 95.00262 399.6323 91.90863 400.1144 89.19141 400.5965 87.38828 401.0786 86.47003 401.5607 86.18063 402.0428 86.71231 402.5250 87.40869 403.0071 88.21304 403.4892 89.11459 403.9713 90.07983 404.4534 91.12311 404.9355 92.33997 405.4177 93.60818 405.8998 94.62509 406.3819 96.25043 406.8640 99.33636 407.3461 102.1438 407.8282 103.3924 408.3104 103.6306 408.7925 104.4024 409.2746 106.7298 409.7567 110.1779 410.2388 112.7231 410.7209 113.4139 411.2031 114.3951 411.6852 116.0386 412.1673 117.9370 412.6494 119.8011 413.1315 121.5122 413.6136 122.9507 414.0958 123.8490 414.5779 123.9612 415.0600 124.5105 415.5421 126.0721 416.0242 127.5540 416.5063 128.3668 416.9885 128.7472 417.4706 129.3247 417.9527 130.4987 418.4348 132.1568 418.9169 133.9707 419.3990 136.1216 419.8812 138.0200 420.3633 139.2101 420.8454 140.2253 421.3275 141.6157 421.8096 143.5226 422.2917 145.4814 422.7739 147.0580 423.2560 148.1551 423.7381 148.4429 424.2202 147.3256 424.7023 145.9853 425.1844 145.6908 425.6666 146.1152 426.1487 145.8611 426.6308 143.6742 427.1129 140.7245 427.5950 138.9842 428.0771 138.6805 428.5593 138.1041 429.0414 136.4274 429.5235 133.8142 430.0056 130.7546 430.4877 127.0267 430.9698 123.4087 431.4520 120.2626 431.9341 117.5316 432.4162 115.1294 432.8983 113.0251 433.3804 111.0731 433.8625 109.1990 434.3447 107.4656 434.8268 105.7205 435.3089 104.0943 435.7910 102.3878 436.2731 100.4153 436.7552 98.21664 437.2374 95.89056 437.7195 93.44418 438.2016 91.03711 438.6837 89.28970 439.1658 88.93848 439.6479 88.31885 440.1301 86.98285 440.6122 85.51630 441.0943 84.48386 441.5764 83.98520 442.0585 83.78293 442.5406 83.70465 443.0227 83.86548 443.5049 83.21878 443.9870 80.87463 444.4691 78.60770 444.9512 77.09149 445.4333 75.99466 445.9154 74.63812 446.3976 72.61240 446.8797 70.41321 447.3618 69.36279 447.8439 70.07083 448.3260 70.08102 448.8081 68.01923 449.2903 65.80679 449.7724 64.70471 450.2545 64.74655 450.7366 65.07834 451.2187 65.26541 451.7008 65.24692 452.1830 64.63611 452.6651 63.18048 453.1472 61.73465 453.6293 60.78168 454.1114 60.16449 454.5935 59.76184 455.0757 59.73538 455.5578 59.56339 456.0399 58.70477 456.5220 57.29858 457.0041 55.87143 457.4862 54.42914 457.9684 53.31201 458.4505 53.22028 458.9326 54.14960 459.4147 54.75244 459.8968 54.83722 460.3789 54.46716 460.8611 53.43701 461.3432 51.89560 461.8253 50.53687 462.3074 49.77441 462.7895 49.52365 463.2716 49.44818 463.7538 49.91196 464.2359 50.06815 464.7180 49.78186 465.2001 49.16949 465.6822 48.21469 466.1643 46.97635 466.6465 45.79010 467.1286 45.08716 467.6107 44.96777 468.0928 44.36487 468.5749 42.34479 469.0570 40.82227 469.5392 40.81989 470.0213 41.50977 470.5034 41.58374 470.9855 40.44757 471.4676 38.77341 471.9497 37.79895 472.4319 37.72742 472.9140 37.44849 473.3961 36.50787 473.8782 35.58734 474.3603 35.21384 474.8424 35.25186 475.3246 35.08524 475.8067 34.17239 476.2888 32.87735 476.7709 31.96942 477.2530 31.47733 477.7351 31.23688 478.2173 31.44440 478.6994 31.70236 479.1815 31.35675 479.6636 30.23550 480.1457 29.06183 480.6278 28.19269 481.1100 27.50989 481.5920 26.69708 482.0742 25.68027 482.5563 24.97061 483.0384 25.23279 483.5205 26.42389 484.0026 26.65417 484.4847 25.05273 484.9669 23.48337 485.4490 22.77084 485.9311 22.61151 486.4132 22.46579 486.8953 22.13037 487.3774 21.61832 487.8596 20.91492 488.3417 19.82300 488.8238 19.10046 489.3059 18.93051 489.7880 18.86868 490.2701 18.86368 490.7523 18.79291 491.2344 18.39169 491.7165 17.44476 492.1986 16.24341 492.6807 15.66678 493.1628 16.02502 493.6450 16.21075 494.1271 16.18845 494.6092 15.77194 495.0913 14.37280 495.5734 12.17493 496.0555 10.57022 496.5377 11.07278 497.0198 12.87817 497.5019 13.71774 497.9840 13.42682 498.4661 12.81870 498.9482 12.26788 499.4304 11.70932 499.9125 10.90527 500.3946 9.474976 500.8767 8.633087 501.3588 9.508972 501.8409 11.23578 502.3231 12.28180 502.8052 12.30685 503.2873 11.87885 503.7694 11.53363 504.2515 11.29645 504.7336 11.03555 505.2158 10.89542 505.6979 10.59845 506.1800 9.890442 506.6621 9.005737 507.1442 8.259430 507.6263 7.780670 508.1085 7.645905 508.5906 8.117889 509.0727 9.604553 509.5548 10.26263 510.0369 9.196747 510.5190 8.156158 511.0012 7.670227 511.4833 7.721313 511.9654 8.243103 512.4475 9.303070 512.9296 10.56631 513.4117 11.46640 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