#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:37:09 +0300 (Thu, 26 Apr 2018) $ #$Revision: 510 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000062.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_1000062 loop_ _publ_author_name 'Lam, A. E.' 'Groat, L. A.' 'Ercit, T. S.' _publ_section_title ; The crystal structure of dugganite, Pb3Zn3TeAs2O14 ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 823 _journal_page_last 830 _journal_volume 36 _journal_year 1998 _chemical_compound_source R060498 _chemical_formula_sum 'As6 O18 Pb3 Te Zn3' _chemical_name_mineral Dugganite _space_group_IT_number 150 _symmetry_space_group_name_Hall 'P 3 2"' _symmetry_space_group_name_H-M 'P 3 2 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 8.460 _cell_length_b 8.460 _cell_length_c 5.206 _cell_volume 322.683 _exptl_crystal_density_diffrn 8.660 _cod_original_formula_sum 'Te As6 Pb3 Zn3 O18' _cod_database_code 9004474 _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 R060498.rod _rod_data_source.block 3500000 _rod_database.code 1000062 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 9004474 COD http://www.crystallography.net/cod/9004474.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 93.97052 0.0000000E+00 94.45264 11.77100 94.93475 14.20215 95.41687 16.82788 95.89898 21.85767 96.38110 29.79175 96.86321 38.33618 97.34533 42.17993 97.82745 36.21338 98.30956 30.74878 98.79168 23.33008 99.27380 21.25488 99.75591 24.37183 100.2380 26.69946 100.7201 27.60986 101.2023 22.68652 101.6844 15.59546 102.1665 10.69775 102.6486 10.74219 103.1307 11.04419 103.6128 8.573242 104.0950 3.140869 104.5771 1.432129 105.0592 2.698242 105.5413 1.867188 106.0234 0.5339360 106.5055 0.5666500 106.9877 0.9772950 107.4698 1.981689 107.9519 11.00073 108.4340 18.58447 108.9161 22.62744 109.3982 23.35010 109.8804 21.15479 110.3625 15.63135 110.8446 5.425537 111.3267 0.2724610 111.8088 0.9479980 112.2909 3.885254 112.7731 6.616943 113.2552 8.721680 113.7373 10.61597 114.2194 12.82471 114.7015 15.36719 115.1836 18.05493 115.6658 22.14771 116.1479 25.91016 116.6300 27.37427 117.1121 25.79712 117.5942 22.37671 118.0763 20.14990 118.5584 19.75391 119.0406 19.00537 119.5227 16.58301 120.0048 13.18677 120.4869 10.69385 120.9690 9.916504 121.4511 10.84912 121.9333 12.97241 122.4154 16.92480 122.8975 20.79810 123.3796 22.84204 123.8617 22.78687 124.3438 22.99268 124.8260 25.84985 125.3081 29.17212 125.7902 30.83325 126.2723 29.85034 126.7544 27.16162 127.2365 24.85596 127.7187 22.49463 128.2008 21.35840 128.6829 21.98364 129.1650 23.73022 129.6471 25.86475 130.1292 27.99585 130.6114 30.08667 131.0935 31.83301 131.5756 33.50220 132.0577 34.59253 132.5398 34.68726 133.0219 34.04028 133.5041 33.21704 133.9862 32.62842 134.4683 32.31445 134.9504 32.58447 135.4325 34.06714 135.9146 35.48535 136.3968 35.78516 136.8789 34.91235 137.3610 33.94727 137.8431 34.38867 138.3252 36.92871 138.8073 38.81616 139.2895 38.87158 139.7716 38.34009 140.2537 38.68628 140.7358 40.40430 141.2179 41.56079 141.7000 40.05103 142.1821 36.38745 142.6643 33.12964 143.1464 31.05908 143.6285 30.01440 144.1106 29.24365 144.5927 28.65942 145.0748 28.21387 145.5570 28.04395 146.0391 28.23047 146.5212 28.41992 147.0033 28.23926 147.4854 27.73340 147.9675 26.99658 148.4497 25.89868 148.9318 24.52637 149.4139 22.64380 149.8960 20.24121 150.3781 18.09497 150.8602 17.77197 151.3424 20.57935 151.8245 25.08789 152.3066 27.19141 152.7887 28.57104 153.2708 30.57007 153.7529 33.71338 154.2351 37.47974 154.7172 40.60742 155.1993 42.78979 155.6814 44.64648 156.1635 46.29663 156.6456 47.58325 157.1278 48.26904 157.6099 48.22949 158.0920 47.66333 158.5741 47.30615 159.0562 47.72290 159.5383 47.62476 160.0205 46.24194 160.5026 44.10742 160.9847 42.32520 161.4668 41.43579 161.9489 41.45068 162.4310 42.20874 162.9131 44.85840 163.3953 47.43433 163.8774 48.83545 164.3595 49.03174 164.8416 48.47754 165.3237 47.19360 165.8058 45.60303 166.2880 44.58472 166.7701 44.58154 167.2522 44.82275 167.7343 44.45386 168.2164 43.37402 168.6985 41.98853 169.1807 40.33911 169.6628 38.76074 170.1449 37.51318 170.6270 36.83252 171.1091 36.43677 171.5912 35.62524 172.0734 34.08276 172.5555 32.72412 173.0376 32.51416 173.5197 32.58057 174.0018 31.43335 174.4839 27.78540 174.9661 22.26929 175.4482 18.99438 175.9303 20.81104 176.4124 21.79956 176.8945 19.75879 177.3766 15.80200 177.8588 12.05835 178.3409 10.11035 178.8230 9.983887 179.3051 9.508789 179.7872 8.886597 180.2693 7.752563 180.7515 5.568848 181.2336 2.660645 181.7157 0.1754150 182.1978 2.336426 182.6799 3.850586 183.1620 4.104614 183.6441 2.161621 184.1263 0.1358640 184.6084 1.110352 185.0905 1.492188 185.5726 1.157959 186.0547 9.2162997E-02 186.5368 1.856445 187.0190 2.835571 187.5011 2.105591 187.9832 0.9392090 188.4653 0.1501460 188.9474 0.1687010 189.4296 0.1269530 189.9117 0.3964840 190.3938 1.350220 190.8759 1.687866 191.3580 1.238892 191.8401 0.1197510 192.3223 2.037354 192.8044 5.573364 193.2865 8.517578 193.7686 7.896118 194.2507 4.822754 194.7328 2.704468 195.2150 3.222900 195.6971 5.270142 196.1792 6.761353 196.6613 7.587524 197.1434 7.647461 197.6255 6.250366 198.1077 3.972778 198.5898 2.424683 199.0719 2.953003 199.5540 4.988281 200.0361 6.089722 200.5182 5.553711 201.0004 4.971313 201.4825 5.018799 201.9646 5.674927 202.4467 6.913086 202.9288 9.300049 203.4109 12.69678 203.8930 14.27209 204.3752 11.63892 204.8573 9.608032 205.3394 10.54907 205.8215 13.61340 206.3036 16.59265 206.7857 17.64722 207.2679 16.66858 207.7500 16.09351 208.2321 15.57397 208.7142 15.73767 209.1963 17.47424 209.6784 20.27612 210.1606 22.82312 210.6427 23.60754 211.1248 22.10791 211.6069 21.58765 212.0890 22.08691 212.5711 23.45227 213.0533 26.24768 213.5354 30.01758 214.0175 33.59705 214.4996 35.94885 214.9817 36.94763 215.4638 37.21008 215.9460 35.48425 216.4281 34.28162 216.9102 35.26221 217.3923 38.14380 217.8744 41.26221 218.3565 43.13184 218.8387 43.58765 219.3208 43.93384 219.8029 43.92664 220.2850 44.02820 220.7671 44.36597 221.2492 44.99744 221.7314 46.23889 222.2135 48.67676 222.6956 52.35962 223.1777 54.42981 223.6598 53.33521 224.1419 51.78027 224.6240 52.01453 225.1062 54.09094 225.5883 56.22229 226.0704 56.76270 226.5525 55.95007 227.0346 55.95520 227.5167 58.02051 227.9989 60.28857 228.4810 60.71155 228.9631 59.14270 229.4452 57.70093 229.9273 58.34058 230.4094 60.30859 230.8916 61.48779 231.3737 60.81055 231.8558 59.59033 232.3379 59.55139 232.8200 60.90613 233.3021 61.87927 233.7843 60.94580 234.2664 58.96362 234.7485 57.09595 235.2306 55.25623 235.7127 53.96338 236.1948 54.34436 236.6770 56.94214 237.1591 59.00745 237.6412 58.39526 238.1233 56.67346 238.6054 55.56616 239.0875 55.83313 239.5697 56.54321 240.0518 56.21118 240.5339 54.68848 241.0160 52.79858 241.4981 50.45129 241.9802 48.25940 242.4624 46.86108 242.9445 46.59729 243.4266 46.74268 243.9087 45.99829 244.3908 43.96069 244.8729 41.83069 245.3550 39.65588 245.8372 37.84473 246.3193 36.80432 246.8014 36.66016 247.2835 36.99487 247.7656 37.26855 248.2477 37.91235 248.7299 37.28882 249.2120 33.97864 249.6941 30.24182 250.1762 27.96497 250.6583 27.66187 251.1404 28.14124 251.6226 27.31726 252.1047 24.49963 252.5868 21.88269 253.0689 19.62915 253.5510 17.69910 254.0331 16.13733 254.5153 14.92651 254.9974 13.84644 255.4795 12.47168 255.9616 10.37598 256.4437 8.969116 256.9258 8.893555 257.4080 8.993530 257.8901 8.348389 258.3722 6.861206 258.8543 5.246826 259.3364 4.637329 259.8185 6.054077 260.3007 5.810791 260.7828 2.410767 261.2649 1.143555 261.7470 3.086792 262.2291 3.233521 262.7112 2.338135 263.1934 1.117065 263.6755 0.8129880 264.1576 1.596924 264.6397 0.3659670 265.1218 1.075073 265.6039 1.620483 266.0861 1.315918 266.5682 1.061401 267.0503 1.911255 267.5324 4.340210 268.0145 4.547363 268.4966 0.4306640 268.9788 3.504883 269.4609 4.981689 269.9430 4.208008 270.4251 2.623657 270.9072 1.285522 271.3893 0.2006840 271.8715 0.2596440 272.3536 0.3673100 272.8357 1.005981 273.3178 1.040771 273.7999 0.6711430 274.2820 0.5740970 274.7642 1.260376 275.2463 2.650024 275.7284 3.621216 276.2105 4.210449 276.6926 4.445068 277.1747 3.865601 277.6568 2.920532 278.1389 2.703613 278.6211 3.934448 279.1032 6.161499 279.5853 7.399536 280.0674 7.093262 280.5495 6.702759 281.0316 6.620117 281.5138 6.680298 281.9959 6.442261 282.4780 5.622314 282.9601 4.715454 283.4422 5.200562 283.9243 8.234009 284.4065 10.30334 284.8886 10.36548 285.3707 9.131592 285.8528 7.429932 286.3349 5.446899 286.8170 3.566406 287.2992 2.476074 287.7813 2.326416 288.2634 2.366455 288.7455 2.589111 289.2276 2.904541 289.7097 3.263550 290.1919 3.661499 290.6740 3.950562 291.1561 3.925659 291.6382 3.561035 292.1203 3.042603 292.6024 2.135376 293.0846 1.217651 293.5667 0.6311040 294.0488 0.4162600 294.5309 0.5159910 295.0130 1.014282 295.4951 1.900269 295.9773 2.371094 296.4594 1.684937 296.9415 1.077759 297.4236 1.836060 297.9057 3.861450 298.3878 5.615479 298.8700 5.900146 299.3521 4.921021 299.8342 4.439941 300.3163 4.687012 300.7984 5.202026 301.2805 5.990601 301.7627 6.916138 302.2448 7.260986 302.7269 6.335571 303.2090 4.819702 303.6911 4.736328 304.1732 6.807495 304.6554 8.983643 305.1375 10.43237 305.6196 11.30737 306.1017 11.93115 306.5838 12.34387 307.0659 12.72449 307.5481 13.40820 308.0302 14.38586 308.5123 15.60437 308.9944 17.35693 309.4765 19.27490 309.9586 20.45044 310.4408 20.44922 310.9229 20.54919 311.4050 22.92419 311.8871 27.67578 312.3692 31.43384 312.8513 32.46155 313.3335 32.63379 313.8156 34.22363 314.2977 37.57849 314.7798 41.62036 315.2619 45.59302 315.7440 49.45972 316.2262 52.89673 316.7083 56.12244 317.1904 58.72803 317.6725 59.65247 318.1546 59.08521 318.6367 59.62244 319.1188 63.52832 319.6010 69.86487 320.0831 74.15442 320.5652 75.21497 321.0473 75.63330 321.5294 76.69067 322.0115 78.19727 322.4937 79.62610 322.9758 80.66382 323.4579 81.50220 323.9400 82.67053 324.4221 84.53760 324.9042 85.88257 325.3864 85.81543 325.8685 85.03638 326.3506 85.05786 326.8327 86.27930 327.3148 87.57996 327.7969 86.88916 328.2791 83.78345 328.7612 81.53503 329.2433 81.60278 329.7254 82.44531 330.2075 82.24438 330.6896 80.67285 331.1718 78.67334 331.6539 77.05127 332.1360 75.78442 332.6181 74.95398 333.1002 74.66675 333.5823 74.75183 334.0645 75.27917 334.5466 76.14624 335.0287 76.75769 335.5108 76.55774 335.9929 75.74084 336.4750 75.72693 336.9572 77.48499 337.4393 78.92310 337.9214 78.76770 338.4035 77.59338 338.8856 76.82336 339.3677 77.16162 339.8499 78.18567 340.3320 78.75183 340.8141 78.47217 341.2962 78.56421 341.7783 79.37817 342.2604 80.55994 342.7426 81.89624 343.2247 83.37463 343.7068 84.55103 344.1889 84.50562 344.6710 82.19312 345.1531 81.44739 345.6353 83.61707 346.1174 86.59509 346.5995 88.94617 347.0816 90.46851 347.5637 91.50134 348.0458 92.34460 348.5280 93.00720 349.0101 93.03076 349.4922 91.93274 349.9743 90.80554 350.4564 90.09167 350.9385 89.73608 351.4207 89.60095 351.9028 89.64807 352.3849 89.72754 352.8670 89.07324 353.3491 86.49487 353.8312 84.67554 354.3134 84.24536 354.7955 84.62000 355.2776 85.40686 355.7597 86.42822 356.2418 87.12207 356.7239 86.45935 357.2061 83.42957 357.6882 81.02893 358.1703 79.95837 358.6524 78.92737 359.1345 76.91870 359.6166 73.93909 360.0987 70.77515 360.5808 68.12830 361.0630 65.99548 361.5451 64.36829 362.0272 64.02588 362.5093 63.35730 362.9914 61.67004 363.4735 59.26404 363.9557 56.81738 364.4378 54.74707 364.9199 52.91321 365.4020 50.65869 365.8841 47.25977 366.3662 44.47925 366.8484 42.55139 367.3305 41.30286 367.8126 40.98279 368.2947 41.55640 368.7768 41.96887 369.2589 40.08191 369.7411 34.08252 370.2232 30.82898 370.7053 33.84534 371.1874 36.71338 371.6695 35.58826 372.1516 30.81506 372.6338 25.42261 373.1159 21.95691 373.5980 20.37622 374.0801 19.21729 374.5622 18.49841 375.0443 18.23145 375.5265 19.15649 376.0086 20.33923 376.4907 20.21521 376.9728 17.79517 377.4549 14.18298 377.9370 11.87720 378.4192 11.31311 378.9013 10.83850 379.3834 9.598755 379.8655 8.508911 380.3476 8.587158 380.8297 10.01367 381.3119 11.43262 381.7940 11.33582 382.2761 9.758301 382.7582 8.314087 383.2403 7.218750 383.7224 6.310547 384.2046 5.563477 384.6867 4.917847 385.1688 4.122925 385.6509 2.627930 386.1330 0.9693600 386.6151 0.6818850 387.0973 2.262939 387.5794 3.391602 388.0615 1.945313 388.5436 0.5970460 389.0257 2.171509 389.5078 2.314819 389.9900 1.578735 390.4721 0.1691890 390.9542 1.826172 391.4363 3.773560 391.9184 5.626953 392.4005 7.116211 392.8827 7.977539 393.3648 8.261719 393.8469 7.854004 394.3290 6.104248 394.8111 3.842407 395.2932 2.477295 395.7754 2.250366 396.2575 2.424194 396.7396 2.554077 397.2217 2.579468 397.7038 2.067139 398.1859 0.3375240 398.6681 1.359009 399.1501 2.019165 399.6323 1.903564 400.1144 2.129028 400.5965 3.424316 401.0786 5.150391 401.5607 5.296509 402.0428 2.939087 402.5250 0.9158940 403.0071 0.2386470 403.4892 0.8171390 403.9713 0.8898930 404.4534 0.5404050 404.9355 0.4357910 405.4177 1.540283 405.8998 4.385742 406.3819 5.610840 406.8640 4.156128 407.3461 2.322266 407.8282 0.8881840 408.3104 5.2490002E-03 408.7925 0.1790770 409.2746 0.4967040 409.7567 1.765381 410.2388 2.368896 410.7209 1.307617 411.2031 0.8752440 411.6852 1.648560 412.1673 2.904175 412.6494 4.019653 413.1315 4.804077 413.6136 5.378296 414.0958 6.015503 414.5779 6.979614 415.0600 6.944580 415.5421 4.665405 416.0242 2.531128 416.5063 1.446045 416.9885 1.264648 417.4706 1.433105 417.9527 1.497314 418.4348 1.735596 418.9169 3.373779 419.3990 7.455688 419.8812 10.59265 420.3633 10.85620 420.8454 10.22888 421.3275 10.59241 421.8096 12.41162 422.2917 14.52380 422.7739 15.71667 423.2560 16.02539 423.7381 16.38232 424.2202 16.95276 424.7023 17.53027 425.1844 17.96973 425.6666 18.27991 426.1487 18.49878 426.6308 18.49976 427.1129 18.47852 427.5950 18.56018 428.0771 18.70850 428.5593 19.68799 429.0414 22.78015 429.5235 26.50696 430.0056 27.62488 430.4877 25.06152 430.9698 22.33813 431.4520 21.19946 431.9341 21.14478 432.4162 21.10181 432.8983 20.77856 433.3804 20.71936 433.8625 21.70483 434.3447 23.92017 434.8268 25.67749 435.3089 26.60034 435.7910 27.31421 436.2731 28.40576 436.7552 29.68115 437.2374 30.40942 437.7195 30.13135 438.2016 29.06201 438.6837 28.04175 439.1658 26.71912 439.6479 25.90210 440.1301 25.76721 440.6122 26.10278 441.0943 26.74927 441.5764 27.68359 442.0585 29.03979 442.5406 30.98608 443.0227 33.65796 443.5049 35.25781 443.9870 35.50720 444.4691 35.12695 444.9512 33.58105 445.4333 31.53870 445.9154 30.23645 446.3976 30.30652 446.8797 31.19141 447.3618 31.68127 447.8439 31.39307 448.3260 31.65454 448.8081 33.42444 449.2903 35.17688 449.7724 35.55322 450.2545 34.67908 450.7366 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