#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:21:20 +0300 (Thu, 24 May 2018) $ #$Revision: 668 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100016.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_8100016 loop_ _publ_author_name 'Edenharter, A.' 'Nowacki, W.' 'Takeuchi, Y.' _publ_section_title ; Verfeinerung der kristallstruktur von bournonit [SbS3)2|Cu(IV)2PB(VII)Pb(VIII)] und von seligmannit [(AsS3)2)|Cu(IV)2Pb(VII)PB(VIII)] Locality: Kanton Graubunden ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 397 _journal_page_last 417 _journal_volume 131 _journal_year 1970 _chemical_compound_source R050364 _chemical_formula_sum 'Cu Pb S3 Sb' _chemical_name_mineral Bournonite _space_group_IT_number 31 _symmetry_space_group_name_Hall 'P -2 -2bc' _symmetry_space_group_name_H-M 'P n 21 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.153 _cell_length_b 8.692 _cell_length_c 7.793 _cell_volume 552.258 _exptl_crystal_density_diffrn 5.878 _cod_original_formula_sum 'Pb Sb Cu S3' _cod_database_code 9008197 _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 other _raman_measurement_device.excitation_laser_wavelength 532 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 15 _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 R050364.rod _rod_data_source.block 3500000 _rod_database.code 8100016 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 9008197 COD http://www.crystallography.net/cod/9008197.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 157.9214 0.0000000E+00 158.4035 2.9724000E-02 158.8856 9.9045001E-02 159.3677 0.1213260 159.8499 0.1500400 160.3320 0.1924780 160.8141 0.2457200 161.2962 0.3109890 161.7783 0.2915530 162.2604 0.3253020 162.7426 0.5315280 163.2247 1.303032 163.7068 1.930073 164.1889 2.043045 164.6710 1.660263 165.1531 1.218735 165.6353 0.7652400 166.1174 0.4161490 166.5995 0.2980270 167.0816 0.7464790 167.5637 1.260952 168.0458 1.427177 168.5280 1.246021 169.0101 1.139191 169.4922 1.550434 169.9743 2.317856 170.4564 2.818134 170.9385 2.834133 171.4207 2.640991 171.9028 2.338169 172.3849 1.894321 172.8670 1.544445 173.3491 1.596909 173.8312 1.857410 174.3134 1.952156 174.7955 1.549217 175.2776 0.9627800 175.7597 0.5497020 176.2418 0.3287890 176.7239 0.2430150 177.2061 0.2778210 177.6882 0.4046900 178.1703 0.5527460 178.6524 0.7325520 179.1345 0.8888930 179.6166 0.9721070 180.0988 0.9903300 180.5809 0.9090840 181.0630 0.5608710 181.5451 8.6372003E-02 182.0272 0.1204410 182.5093 0.1618080 182.9915 0.6786730 183.4736 1.025703 183.9557 1.374451 184.4378 1.772205 184.9199 1.859734 185.4020 1.866329 185.8842 1.994331 186.3663 2.505512 186.8484 3.281071 187.3305 3.604382 187.8126 3.331978 188.2947 2.803295 188.7769 2.521595 189.2590 2.476128 189.7411 2.538261 190.2232 2.677212 190.7053 2.873989 191.1874 3.031914 191.6696 3.134274 192.1517 3.208557 192.6338 3.349743 193.1159 3.558189 193.5980 3.687233 194.0801 3.582664 194.5623 3.257511 195.0444 3.072319 195.5265 3.108475 196.0086 3.232361 196.4907 3.157204 196.9728 2.867916 197.4550 2.508675 197.9371 2.105618 198.4192 1.645760 198.9013 1.369976 199.3834 1.343910 199.8655 1.482193 200.3477 1.581074 200.8298 1.643517 201.3119 1.658184 201.7940 1.621605 202.2761 1.539852 202.7582 1.377254 203.2404 1.111168 203.7225 0.7772670 204.2046 0.4583130 204.6867 0.1417730 205.1688 0.1178400 205.6509 0.2817340 206.1331 0.3461000 206.6152 0.3405630 207.0973 0.2396850 207.5794 8.4797002E-02 208.0615 1.6697001E-02 208.5436 8.9240998E-02 209.0258 4.3770000E-02 209.5079 0.2634600 209.9900 0.9561460 210.4721 1.298416 210.9542 1.118624 211.4363 0.5882210 211.9185 0.3012330 212.4006 0.3455890 212.8827 0.4437730 213.3648 0.4170490 213.8469 0.2209400 214.3290 6.3257001E-02 214.8112 3.7718002E-02 215.2933 8.9648999E-02 215.7754 0.1406290 216.2575 0.1195140 216.7396 0.1339340 217.2217 0.2803970 217.7039 0.6517660 218.1860 0.8594930 218.6681 0.8202690 219.1502 0.6075080 219.6323 0.4886190 220.1144 0.4890940 220.5966 0.5430180 221.0787 0.6100730 221.5608 0.6700690 222.0429 0.8105240 222.5250 1.099117 223.0071 1.466194 223.4893 1.629166 223.9714 1.481686 224.4535 1.300430 224.9356 1.246794 225.4177 1.413574 225.8998 1.479317 226.3820 1.383379 226.8641 1.180887 227.3462 1.082703 227.8283 1.180033 228.3104 1.241278 228.7925 1.118763 229.2747 0.6413400 229.7568 0.3729150 230.2389 0.4167540 230.7210 0.6659180 231.2031 0.7782360 231.6852 0.6917530 232.1674 0.5603750 232.6495 0.4498900 233.1316 0.3374600 233.6137 0.2986560 234.0958 0.3634220 234.5779 0.4993500 235.0601 0.6271550 235.5422 0.8024220 236.0243 0.8920210 236.5064 0.8118840 236.9885 0.4202370 237.4706 0.1745890 237.9528 0.1110780 238.4349 0.1872430 238.9170 0.3189490 239.3991 0.5881860 239.8812 0.7686460 240.3633 0.7726540 240.8455 0.4726140 241.3276 0.2973420 241.8097 0.2961940 242.2918 0.4005070 242.7739 0.4602430 243.2560 0.4305950 243.7382 0.4255640 244.2203 0.4804400 244.7024 0.5730150 245.1845 0.7938580 245.6666 1.230970 246.1487 1.753998 246.6309 2.122540 247.1130 2.309359 247.5951 2.383867 248.0772 2.336775 248.5593 2.097166 249.0414 1.994184 249.5236 2.054230 250.0057 2.234308 250.4878 2.471867 250.9699 2.789499 251.4520 3.123514 251.9341 3.430925 252.4163 3.678562 252.8984 4.086634 253.3805 4.759701 253.8626 5.516716 254.3447 6.082470 254.8268 6.440695 255.3090 6.654898 255.7911 6.702837 256.2732 6.552929 256.7553 6.468254 257.2374 6.372597 257.7195 6.421762 258.2017 6.873283 258.6838 7.994661 259.1659 8.910814 259.6480 9.360926 260.1301 9.321402 260.6122 9.360565 261.0944 9.471073 261.5765 9.668760 262.0586 9.987057 262.5407 10.46550 263.0228 10.93087 263.5049 11.33467 263.9871 11.69135 264.4692 12.11612 264.9513 12.61305 265.4334 13.19604 265.9155 13.93096 266.3976 14.89552 266.8798 15.67862 267.3619 16.12587 267.8440 16.26627 268.3261 16.51427 268.8082 16.90435 269.2903 17.45016 269.7725 18.14483 270.2546 18.97869 270.7367 19.85551 271.2188 20.80891 271.7009 21.79858 272.1830 22.60830 272.6652 23.18406 273.1473 23.69010 273.6294 24.24336 274.1115 24.85185 274.5936 25.44595 275.0757 26.01646 275.5579 26.57767 276.0400 27.12310 276.5221 27.62291 277.0042 28.21955 277.4863 29.01490 277.9684 30.02024 278.4506 31.10127 278.9327 32.30479 279.4148 33.50922 279.8969 34.36969 280.3790 34.82118 280.8611 35.39263 281.3433 36.43747 281.8254 37.95580 282.3075 39.30015 282.7896 40.41751 283.2717 41.45403 283.7538 42.61118 284.2360 43.88823 284.7181 45.29176 285.2002 46.95456 285.6823 48.81847 286.1644 50.36367 286.6465 51.57510 287.1287 52.46858 287.6108 53.06308 288.0929 53.35842 288.5750 53.32770 289.0571 52.92281 289.5392 52.17744 290.0214 51.31173 290.5035 50.36349 290.9856 49.04350 291.4677 46.85750 291.9498 43.92554 292.4319 41.06224 292.9141 38.46881 293.3962 36.10197 293.8783 33.89623 294.3604 31.86339 294.8425 29.88721 295.3246 27.73636 295.8068 25.51756 296.2889 23.64821 296.7710 22.28711 297.2531 21.21872 297.7352 20.06775 298.2173 18.86513 298.6995 17.83932 299.1816 17.25810 299.6637 16.97438 300.1458 16.68674 300.6279 16.31388 301.1100 15.96968 301.5922 15.79186 302.0743 15.76830 302.5564 15.85079 303.0385 16.04748 303.5206 16.31523 304.0027 16.56365 304.4849 16.74751 304.9670 17.03539 305.4491 17.71327 305.9312 18.63407 306.4133 19.44995 306.8954 19.87334 307.3776 20.13422 307.8597 20.51414 308.3418 21.04864 308.8239 21.70072 309.3060 22.34853 309.7881 23.05575 310.2703 23.87224 310.7524 24.80901 311.2345 25.88072 311.7166 26.99262 312.1987 28.16633 312.6808 29.43888 313.1630 31.01715 313.6451 32.66245 314.1272 34.13082 314.6093 35.06589 315.0914 36.04653 315.5735 37.34997 316.0557 38.94125 316.5378 40.62627 317.0199 42.52076 317.5020 44.35180 317.9841 45.93692 318.4662 47.10385 318.9484 48.16606 319.4305 49.33099 319.9126 50.48021 320.3947 51.30167 320.8768 51.74905 321.3589 51.81373 321.8411 51.45409 322.3232 50.55639 322.8053 49.51166 323.2874 48.53940 323.7695 47.43985 324.2516 45.89626 324.7338 43.42373 325.2159 40.90304 325.6980 38.66238 326.1801 36.83395 326.6622 34.75704 327.1443 32.02903 327.6265 29.15213 328.1086 26.64579 328.5907 24.67051 329.0728 22.93048 329.5549 21.45059 330.0370 20.22786 330.5192 18.98809 331.0013 17.68553 331.4834 16.40118 331.9655 15.17074 332.4476 13.95443 332.9297 12.85062 333.4119 11.85154 333.8940 10.97246 334.3761 10.33463 334.8582 10.11558 335.3403 9.880354 335.8224 9.372879 336.3046 8.431681 336.7867 7.715294 337.2688 7.325628 337.7509 7.094086 338.2330 6.623861 338.7151 5.807854 339.1973 5.106207 339.6794 4.724348 340.1615 4.681746 340.6436 4.634720 341.1257 4.616381 341.6078 4.527576 342.0900 4.164383 342.5721 3.504440 343.0542 2.977055 343.5363 2.767767 344.0184 2.792522 344.5005 2.658401 344.9827 2.347698 345.4648 2.021603 345.9469 1.849010 346.4290 1.805708 346.9111 1.723911 347.3932 1.549288 347.8754 1.349373 348.3575 1.279799 348.8396 1.328737 349.3217 1.365021 349.8038 1.302748 350.2859 1.163345 350.7681 0.9745670 351.2502 0.7178020 351.7323 0.4936800 352.2144 0.4635690 352.6965 0.5710790 353.1786 0.6477060 353.6608 0.5456020 354.1429 0.3965510 354.6250 0.3855880 355.1071 0.5234000 355.5892 0.6627300 356.0714 0.6960750 356.5535 0.6588410 357.0356 0.6024130 357.5177 0.5602150 357.9998 0.4920360 358.4819 0.3493970 358.9641 0.1462310 359.4462 3.6892999E-02 359.9283 0.1652360 360.4104 0.2525700 360.8925 0.3088970 361.3746 0.3310660 361.8568 0.3325610 362.3389 0.2832370 362.8210 0.2163470 363.3031 0.2074060 363.7852 0.4103870 364.2673 0.8899140 364.7495 0.4782200 365.2316 0.2295530 365.7137 0.1351120 366.1958 0.6577750 366.6779 0.3844160 367.1600 0.4311000 367.6422 0.4918140 368.1243 0.1090000 368.6064 0.5461190 369.0885 0.1717950 369.5706 0.1219260 370.0527 7.6081000E-02 370.5349 4.2536002E-02 371.0170 0.1176060 371.4991 1.8534999E-02 371.9812 4.1873999E-02 372.4633 3.0882999E-02 372.9454 2.7088000E-02 373.4276 4.5111999E-02 373.9097 1.3090000E-03 374.3918 4.4236999E-02 374.8739 5.1626999E-02 375.3560 1.9073000E-02 375.8381 2.9673001E-02 376.3203 0.1066010 376.8024 0.1834800 377.2845 0.2097050 377.7666 0.1753940 378.2487 0.1448090 378.7308 0.1268740 379.2130 0.1270420 379.6951 0.2147470 380.1772 0.4092050 380.6593 0.5952250 381.1414 0.6745720 381.6235 0.6514850 382.1057 0.5503710 382.5878 0.3443890 383.0699 0.1053530 383.5520 5.3840999E-02 384.0341 0.1331060 384.5162 0.1134450 384.9984 0.1348910 385.4805 0.4750410 385.9626 0.5742050 386.4447 0.3644590 386.9268 0.1032850 387.4089 5.3722002E-02 387.8911 0.1529630 388.3732 0.2620750 388.8553 0.2997100 389.3374 0.3306470 389.8195 0.4311380 390.3016 0.5962880 390.7838 0.7503930 391.2659 0.8774450 391.7480 0.9546400 392.2301 0.9557280 392.7122 0.8469850 393.1943 0.6984200 393.6765 0.4970560 394.1586 0.2754330 394.6407 0.1298010 395.1228 0.1254530 395.6049 0.1774870 396.0870 0.2524920 396.5692 0.3576590 397.0513 0.4489940 397.5334 0.5416480 398.0155 0.6085030 398.4976 0.6152420 398.9797 0.4708900 399.4619 0.3597250 399.9440 0.3279220 400.4261 0.3749330 400.9082 0.4080080 401.3903 0.4311960 401.8724 0.4362710 402.3546 0.4081180 402.8367 0.2954580 403.3188 0.2716580 403.8009 0.3991550 404.2830 0.5981150 404.7651 0.6427760 405.2473 0.4679350 405.7294 0.3257800 406.2115 0.3459650 406.6936 0.5354600 407.1757 0.6263390 407.6578 0.5923970 408.1400 0.5313930 408.6221 0.5723140 409.1042 0.7122610 409.5863 0.8203170 410.0684 0.8713530 410.5505 0.8622760 411.0327 0.7286620 411.5148 0.4759140 411.9969 0.3007150 412.4790 0.4275080 412.9611 0.7310790 413.4432 0.8998780 413.9254 0.8761430 414.4075 0.7824750 414.8896 0.7425030 415.3717 0.7347250 415.8538 0.7086440 416.3359 0.6015660 416.8181 0.4899150 417.3002 0.4484950 417.7823 0.4721250 418.2644 0.5095260 418.7465 0.5524740 419.2286 0.5892710 419.7108 0.6066500 420.1929 0.5922810 420.6750 0.5782610 421.1571 0.5897220 421.6392 0.5948560 422.1213 0.5281560 422.6035 0.3600060 423.0856 0.2261670 423.5677 0.1778820 424.0498 0.1976330 424.5319 0.2597330 425.0140 0.3633310 425.4962 0.4748690 425.9783 0.5923170 426.4604 0.6936320 426.9425 0.7562120 427.4246 0.7329080 427.9067 0.6422250 428.3889 0.5561140 428.8710 0.4593910 429.3531 0.3937770 429.8352 0.3979140 430.3173 0.5027580 430.7994 0.5427140 431.2816 0.4921750 431.7637 0.3986280 432.2458 0.3379510 432.7279 0.3126070 433.2100 0.3192060 433.6921 0.3792880 434.1743 0.4660940 434.6564 0.4640260 435.1385 0.3694280 435.6206 0.2814840 436.1027 0.2923360 436.5848 0.3763020 437.0670 0.4770350 437.5491 0.6057590 438.0312 0.6957010 438.5133 0.6132890 438.9954 0.4222420 439.4775 0.3000350 439.9597 0.4078600 440.4418 0.5802180 440.9239 0.6618830 441.4060 0.6344480 441.8881 0.6046200 442.3702 0.6153290 442.8524 0.6826430 443.3345 0.8034870 443.8166 1.120707 444.2987 1.326481 444.7808 1.240041 445.2629 0.9556670 445.7451 0.7551910 446.2272 0.7355750 446.7093 0.7686990 447.1914 0.8270010 447.6735 0.9476200 448.1556 0.9790890 448.6378 0.7777700 449.1199 0.5695780 449.6020 0.6120570 450.0841 1.104400 450.5662 1.458288 451.0483 1.547422 451.5305 1.432594 452.0126 1.387261 452.4947 1.424604 452.9768 1.477367 453.4589 1.507627 453.9410 1.514462 454.4232 1.528145 454.9053 1.543974 455.3874 1.581415 455.8695 1.702961 456.3516 1.890370 456.8337 1.999691 457.3159 1.944485 457.7980 1.820318 458.2801 1.815929 458.7622 1.914756 459.2443 1.994602 459.7264 2.011356 460.2086 1.962503 460.6907 1.805032 461.1728 1.496574 461.6549 1.257685 462.1370 1.314785 462.6191 1.530236 463.1013 1.702461 463.5834 1.684588 464.0655 1.675776 464.5476 1.805467 465.0297 2.050347 465.5118 2.210156 465.9940 2.155660 466.4761 2.053854 466.9582 1.999593 467.4403 2.055854 467.9224 2.057011 468.4045 1.972367 468.8867 1.842463 469.3688 1.721272 469.8509 1.610826 470.3330 1.510745 470.8151 1.414539 471.2972 1.325442 471.7794 1.286289 472.2615 1.305980 472.7436 1.349602 473.2257 1.418018 473.7078 1.512959 474.1899 1.506416 474.6721 1.371058 475.1542 1.181956 475.6363 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0.2581630 500.7064 9.2619002E-02 501.1885 4.7961000E-02 501.6706 8.8032000E-02 502.1527 8.0711000E-02 502.6348 7.8295000E-02 503.1169 0.1028160 503.5991 0.1128900 504.0812 8.4711999E-02 504.5633 3.6536999E-02 505.0454 4.7536999E-02 505.5275 0.1794590 506.0096 0.2619760 506.4918 0.2001710 506.9739 2.6590001E-02 507.4560 0.1409620 507.9381 0.1194300 508.4202 4.8939001E-02 508.9023 6.2000001E-04 509.3845 2.4219999E-02 509.8666 1.0972000E-02 510.3487 0.1396180 510.8308 0.2822860 511.3129 0.2633160 511.7950 0.1227190 512.2772 4.7501002E-02 512.7593 0.2206050 513.2414 0.4645560 513.7235 0.5712120 514.2056 0.5379600 514.6877 0.4328510 515.1699 0.1745490 515.6520 7.0317000E-02 516.1341 0.1295660 516.6162 0.1428390 517.0983 0.3858470 517.5804 0.4940730 518.0626 0.4961260 518.5447 0.4385370 519.0268 0.2162660 519.5089 5.5789001E-02 519.9910 1.6837999E-02 520.4731 9.3015000E-02 520.9553 0.1974060 521.4374 0.3780760 521.9195 0.5141640 522.4016 0.5036740 522.8837 0.2911190 523.3658 0.2413440 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