#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:45 +0300 (Thu, 26 Apr 2018) $ #$Revision: 504 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000058.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_1000058 loop_ _publ_author_name 'Ballirano, P.' 'Bosi, F.' _publ_section_title ; Thermal behavior of afghanite, an ABABACAC member of the cancrinite group ; _journal_name_full 'American Mineralogist' _journal_page_first 630 _journal_page_last 640 _journal_paper_doi 10.2138/am.2012.3898 _journal_volume 97 _journal_year 2012 _chemical_compound_source 'Case Collina, Latium, Italy' _chemical_formula_sum 'Al12 Ca5.515 Cl3 K2.505 Na7.5 O60 S3 Si12' _chemical_name_mineral Afghanite _space_group_IT_number 159 _symmetry_space_group_name_Hall 'P 3 -2c' _symmetry_space_group_name_H-M 'P 3 1 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 12.7961 _cell_length_b 12.7961 _cell_length_c 21.4094 _cell_volume 3035.920 _exptl_crystal_density_diffrn 2.532 _cod_original_cell_volume 3035.921 _cod_original_formula_sum 'Na7.5 K2.505 Ca5.515 Si12 Al12 O60 S3 Cl3' _cod_database_code 9016533 _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 R060422.rod _rod_data_source.block 3500000 _rod_database.code 1000058 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 9016533 COD http://www.crystallography.net/cod/9016533.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 121.4609 0.0000000E+00 121.9430 0.8964840 122.4251 1.070557 122.9073 0.8852540 123.3894 1.152832 123.8715 1.543213 124.3536 2.164673 124.8357 4.408691 125.3178 6.970093 125.8000 7.712524 126.2821 6.493042 126.7642 3.821655 127.2463 1.449951 127.7284 4.3212999E-02 128.2105 0.6614990 128.6927 0.6142580 129.1748 0.1232910 129.6569 1.490601 130.1390 4.102783 130.6211 8.432739 131.1032 11.16638 131.5854 9.208496 132.0675 5.479614 132.5496 2.434448 133.0317 0.8594970 133.5138 0.6346440 133.9959 1.686523 134.4781 5.246582 134.9602 8.118530 135.4423 9.399414 135.9244 9.570190 136.4065 9.162964 136.8886 8.404053 137.3708 7.357056 137.8529 6.968018 138.3350 8.001465 138.8171 8.966431 139.2992 9.454346 139.7813 9.581177 140.2635 9.703491 140.7456 10.15430 141.2277 11.01343 141.7098 11.41101 142.1919 10.60608 142.6740 10.03979 143.1561 11.05896 143.6383 13.51660 144.1204 15.53247 144.6025 14.85840 145.0846 10.88708 145.5667 8.451294 146.0488 9.066162 146.5310 10.70569 147.0131 10.92603 147.4952 9.056274 147.9773 7.060913 148.4594 7.681152 148.9415 10.43384 149.4237 12.92175 149.9058 14.03796 150.3879 14.20264 150.8700 14.52637 151.3521 15.13708 151.8342 16.05359 152.3164 17.36182 152.7985 19.00269 153.2806 20.58008 153.7627 22.11511 154.2448 23.63098 154.7269 23.87097 155.2091 21.12476 155.6912 18.14282 156.1733 16.11340 156.6554 15.19678 157.1375 15.11743 157.6196 15.56653 158.1018 16.53198 158.5839 18.12415 159.0660 21.72766 159.5481 24.96338 160.0302 25.95239 160.5123 24.37170 160.9945 21.63306 161.4766 20.17712 161.9587 20.43909 162.4408 21.55896 162.9229 24.44836 163.4050 27.68347 163.8871 29.88025 164.3693 30.53857 164.8514 30.21716 165.3335 30.23291 165.8156 30.86963 166.2977 31.44885 166.7798 31.92200 167.2620 32.29919 167.7441 32.65698 168.2262 33.07422 168.7083 33.38110 169.1904 32.98743 169.6725 31.41296 170.1547 30.15295 170.6368 30.18579 171.1189 31.11707 171.6010 31.44995 172.0831 30.01721 172.5652 28.03931 173.0474 27.93054 173.5295 30.65210 174.0116 33.73706 174.4937 35.04785 174.9758 34.67810 175.4579 34.06616 175.9401 33.69690 176.4222 33.74194 176.9043 34.09387 177.3864 34.85791 177.8685 35.50574 178.3506 34.99451 178.8328 32.75232 179.3149 31.75305 179.7970 34.26160 180.2791 37.83301 180.7612 40.33447 181.2433 40.93018 181.7255 40.43469 182.2076 40.60364 182.6897 41.82275 183.1718 43.02124 183.6539 44.48499 184.1360 45.67236 184.6181 45.92139 185.1003 44.85010 185.5824 42.70264 186.0645 40.62830 186.5466 38.17224 187.0287 36.68713 187.5108 36.75342 187.9930 37.71924 188.4751 38.90723 188.9572 39.95032 189.4393 40.75537 189.9214 40.90002 190.4035 40.42542 190.8857 39.32080 191.3678 36.67322 191.8499 33.48193 192.3320 31.50586 192.8141 31.93652 193.2962 34.39490 193.7784 35.96667 194.2605 36.58789 194.7426 36.65417 195.2247 35.58264 195.7068 33.94373 196.1889 33.48779 196.6711 35.62854 197.1532 39.52917 197.6353 41.37183 198.1174 39.80664 198.5995 37.79211 199.0816 37.00659 199.5638 37.31482 200.0459 37.55090 200.5280 36.74280 201.0101 35.30798 201.4922 34.70862 201.9743 35.78748 202.4565 37.11450 202.9386 37.70288 203.4207 37.59180 203.9028 36.61267 204.3849 33.21191 204.8670 29.24609 205.3492 27.75049 205.8313 30.55908 206.3134 34.49573 206.7955 35.56860 207.2776 33.41272 207.7597 30.56519 208.2419 26.80994 208.7240 23.22070 209.2061 21.21338 209.6882 21.71570 210.1703 23.42371 210.6524 23.99048 211.1346 22.89685 211.6167 21.96716 212.0988 22.40601 212.5809 23.01294 213.0630 22.50757 213.5451 20.27026 214.0273 17.02185 214.5094 14.35376 214.9915 12.08154 215.4736 10.98047 215.9557 11.86292 216.4378 13.36536 216.9200 14.22070 217.4021 13.85657 217.8842 12.77979 218.3663 11.98120 218.8484 11.31384 219.3305 10.81824 219.8127 10.81787 220.2948 10.97827 220.7769 10.91406 221.2590 10.40552 221.7411 9.508789 222.2232 8.562988 222.7054 7.175049 223.1875 6.331299 223.6696 6.743164 224.1517 7.483032 224.6338 7.282715 225.1159 5.540161 225.5980 2.964966 226.0802 1.645020 226.5623 2.880371 227.0444 3.874023 227.5265 4.345947 228.0086 4.495483 228.4907 4.636353 228.9729 4.922852 229.4550 5.117798 229.9371 4.523438 230.4192 2.269287 230.9013 0.6293950 231.3834 0.1401370 231.8656 0.4356690 232.3477 1.060913 232.8298 1.886108 233.3119 2.802246 233.7940 3.622437 234.2761 4.489624 234.7583 4.972290 235.2404 4.603027 235.7225 3.826294 236.2046 3.415039 236.6867 3.632324 237.1688 4.275879 237.6510 5.144043 238.1331 6.334961 238.6152 7.200806 239.0973 7.615234 239.5794 7.542725 240.0615 6.789063 240.5437 5.102417 241.0258 3.114380 241.5079 1.491211 241.9900 0.1682130 242.4721 0.5139160 242.9542 7.1533002E-02 243.4364 1.424561 243.9185 2.208374 244.4006 2.007080 244.8827 1.476318 245.3648 1.101929 245.8469 0.8968510 246.3290 1.143188 246.8112 2.549927 247.2933 4.567505 247.7754 5.396973 248.2575 4.252563 248.7396 2.802246 249.2217 2.239868 249.7039 2.424316 250.1860 2.950684 250.6681 3.991943 251.1502 5.267212 251.6323 5.727783 252.1144 5.122437 252.5966 3.960205 253.0787 2.060181 253.5608 0.1177980 254.0429 1.515503 254.5250 1.128906 255.0071 0.5327150 255.4893 1.490967 255.9714 1.544189 256.4535 1.145386 256.9356 7.9590000E-02 257.4177 1.161621 257.8998 1.689941 258.3820 0.7075200 258.8641 1.199219 259.3462 1.900879 259.8283 0.7880860 260.3104 0.6087650 260.7925 2.315308 261.2747 3.820190 261.7568 4.345093 262.2389 3.367432 262.7210 1.436401 263.2031 6.9335997E-02 263.6852 0.8026120 264.1674 0.8809810 264.6495 0.7684330 265.1316 2.759033 265.6137 3.495972 266.0958 2.252563 266.5779 0.1829830 267.0601 2.015747 267.5422 3.266968 268.0243 3.757935 268.5064 3.138428 268.9885 2.075562 269.4706 1.079468 269.9528 0.3398440 270.4349 0.1571040 270.9170 0.3947750 271.3991 0.1131590 271.8812 9.3018003E-02 272.3633 0.7973630 272.8455 1.483398 273.3276 1.328613 273.8097 0.2418210 274.2918 0.9207760 274.7739 0.6588130 275.2560 2.419067 275.7382 3.909302 276.2202 2.714355 276.7024 1.108765 277.1845 0.5827640 277.6666 1.296265 278.1487 2.367188 278.6308 2.699341 279.1129 1.969604 279.5951 1.631592 280.0772 1.992188 280.5593 2.417847 281.0414 2.778442 281.5235 2.931641 282.0056 2.597534 282.4878 1.398560 282.9699 0.8935550 283.4520 2.212280 283.9341 2.082886 284.4162 1.713989 284.8983 1.270752 285.3805 0.9235840 285.8626 0.9638670 286.3447 1.644043 286.8268 2.957153 287.3089 4.380859 287.7910 6.456177 288.2732 7.999756 288.7553 8.399292 289.2374 8.059326 289.7195 7.713867 290.2016 7.799072 290.6837 8.219238 291.1659 8.464233 291.6480 7.102051 292.1301 7.202637 292.6122 10.51880 293.0943 15.26147 293.5764 18.92322 294.0586 20.36621 294.5407 20.27332 295.0228 20.46912 295.5049 20.72510 295.9870 21.59033 296.4691 23.02747 296.9513 25.09985 297.4334 28.23877 297.9155 32.51111 298.3976 36.98694 298.8797 40.05225 299.3618 40.70581 299.8440 41.63928 300.3261 42.48865 300.8082 43.92114 301.2903 46.65112 301.7724 50.67737 302.2545 55.32007 302.7367 59.99731 303.2188 65.02649 303.7009 68.42383 304.1830 68.98840 304.6651 69.12915 305.1472 70.17285 305.6294 72.18274 306.1115 74.73047 306.5936 77.55713 307.0757 80.73083 307.5578 82.92810 308.0399 83.07166 308.5221 83.50171 309.0042 85.26636 309.4863 88.15332 309.9684 91.47607 310.4505 94.82019 310.9326 98.17847 311.4148 101.4537 311.8969 104.9048 312.3790 108.1067 312.8611 110.2874 313.3432 112.2679 313.8253 115.6504 314.3075 121.2238 314.7896 128.0719 315.2717 133.9263 315.7538 137.4838 316.2359 142.1666 316.7180 149.0902 317.2001 156.8661 317.6823 164.1580 318.1644 170.5522 318.6465 176.1088 319.1286 180.8214 319.6107 183.6285 320.0928 188.6049 320.5750 197.3650 321.0571 207.1787 321.5392 216.0685 322.0213 223.7111 322.5034 230.8406 322.9855 238.1223 323.4677 245.7190 323.9498 253.3906 324.4319 260.6404 324.9140 268.4218 325.3961 277.6744 325.8782 287.9856 326.3604 298.2311 326.8425 307.6699 327.3246 316.3202 327.8067 324.5248 328.2888 331.3679 328.7709 338.8690 329.2531 347.8597 329.7352 357.8000 330.2173 367.9418 330.6994 377.9873 331.1815 387.7771 331.6636 396.8654 332.1458 404.3231 332.6279 412.1018 333.1100 420.1794 333.5921 428.4584 334.0742 436.7645 334.5563 445.0284 335.0385 453.9266 335.5206 464.5645 336.0027 478.3752 336.4848 490.1813 336.9669 499.1907 337.4490 507.2256 337.9312 514.9116 338.4133 522.6355 338.8954 531.1127 339.3775 541.2413 339.8596 553.3611 340.3417 563.4266 340.8239 568.8013 341.3060 575.0464 341.7881 585.2192 342.2702 597.7603 342.7523 609.0768 343.2344 616.7886 343.7166 621.8235 344.1987 628.6448 344.6808 639.6963 345.1629 649.8501 345.6450 658.0781 346.1271 665.3716 346.6093 672.7742 347.0914 680.5881 347.5735 688.6743 348.0556 696.6016 348.5377 704.6359 349.0198 712.2186 349.5020 719.4989 349.9841 726.1656 350.4662 731.7429 350.9483 736.3318 351.4304 740.6293 351.9125 745.4026 352.3947 750.8127 352.8768 755.5890 353.3589 759.4280 353.8410 762.8993 354.3231 766.2373 354.8052 769.3622 355.2874 772.1956 355.7695 774.7703 356.2516 776.8843 356.7337 777.3784 357.2158 775.2180 357.6979 772.6182 358.1800 770.2571 358.6621 767.5596 359.1443 763.9045 359.6264 759.0254 360.1085 753.2571 360.5906 747.1305 361.0727 740.6835 361.5548 733.7527 362.0370 727.4016 362.5191 719.8350 363.0012 709.2073 363.4833 695.6859 363.9654 681.7883 364.4475 670.3223 364.9297 661.5074 365.4118 651.3633 365.8939 639.5682 366.3760 626.6116 366.8581 612.2798 367.3402 597.0394 367.8224 581.7825 368.3045 567.2319 368.7866 552.9835 369.2687 537.7819 369.7508 521.4705 370.2329 504.5573 370.7151 486.4924 371.1972 468.2836 371.6793 450.8275 372.1614 434.6085 372.6435 418.5846 373.1256 401.1993 373.6078 382.3020 374.0899 364.7375 374.5720 349.8334 375.0541 335.8746 375.5362 321.6719 376.0183 307.1460 376.5005 292.7434 376.9826 278.1921 377.4647 263.8676 377.9468 251.3955 378.4289 241.7578 378.9110 231.9899 379.3932 219.0731 379.8753 204.6583 380.3574 191.9977 380.8395 182.7271 381.3216 175.0564 381.8037 167.0669 382.2859 158.7397 382.7680 150.2883 383.2501 141.6279 383.7322 133.0370 384.2143 124.7078 384.6964 116.5363 385.1786 109.1951 385.6607 103.7028 386.1428 99.42603 386.6249 94.55505 387.1070 88.55994 387.5891 82.28662 388.0713 76.65332 388.5534 71.60803 389.0355 66.78638 389.5176 62.21277 389.9997 57.77258 390.4818 53.24146 390.9640 48.61926 391.4461 44.32971 391.9282 40.59265 392.4103 37.45984 392.8924 34.96973 393.3745 33.53467 393.8567 32.21057 394.3388 30.44629 394.8209 28.54346 395.3030 27.40308 395.7851 27.47388 396.2672 27.58923 396.7494 25.43982 397.2315 19.28284 397.7136 15.06409 398.1957 14.56628 398.6778 15.03027 399.1599 14.00452 399.6420 11.38123 400.1241 8.796387 400.6063 7.812012 401.0884 8.504028 401.5705 8.102295 402.0526 5.871094 402.5347 3.551147 403.0168 1.112549 403.4990 0.9388430 403.9811 1.495239 404.4632 1.7090000E-02 404.9453 2.394409 405.4274 2.562988 405.9095 1.667236 406.3917 4.402954 406.8738 4.705811 407.3559 4.160889 407.8380 3.738159 408.3201 3.643555 408.8022 3.704956 409.2844 3.802490 409.7665 3.952148 410.2486 3.899048 410.7307 3.335083 411.2128 2.920410 411.6949 2.872681 412.1771 3.105957 412.6592 3.537354 413.1413 4.185059 413.6234 4.814209 414.1055 4.919189 414.5876 4.451904 415.0698 3.603394 415.5519 1.752075 416.0340 2.5146000E-02 416.5161 0.7979740 416.9982 0.5224610 417.4803 0.1965330 417.9625 0.8652340 418.4446 2.328369 418.9267 3.068115 419.4088 2.440552 419.8909 2.076172 420.3730 3.456665 420.8552 5.815430 421.3373 7.593506 421.8194 8.097290 422.3015 7.991455 422.7836 7.809326 423.2657 7.510986 423.7479 7.720947 424.2300 8.917480 424.7121 10.61963 425.1942 11.97522 425.6763 12.83118 426.1584 14.04932 426.6406 16.51526 427.1227 19.48035 427.6048 21.61450 428.0869 22.69458 428.5690 23.42407 429.0511 24.20605 429.5333 25.11426 430.0154 26.96240 430.4975 30.35522 430.9796 33.95959 431.4617 37.40625 431.9438 40.59436 432.4260 43.06641 432.9081 44.42041 433.3902 45.46228 433.8723 48.24451 434.3544 54.78540 434.8365 59.89172 435.3187 61.94873 435.8008 63.30249 436.2829 66.09094 436.7650 70.36475 437.2471 74.72217 437.7292 77.99573 438.2114 80.24048 438.6935 81.35046 439.1756 80.38098 439.6577 79.38416 440.1398 77.77112 440.6219 76.43909 441.1040 77.17249 441.5862 80.79688 442.0683 85.84424 442.5504 89.46936 443.0325 91.16797 443.5146 92.41809 443.9967 92.86121 444.4789 93.45068 444.9610 94.66614 445.4431 96.39648 445.9252 98.31409 446.4073 100.3566 446.8894 102.5256 447.3716 104.2415 447.8537 104.8944 448.3358 106.0400 448.8179 109.0352 449.3000 112.7174 449.7821 115.9246 450.2643 118.4030 450.7464 120.0551 451.2285 120.8154 451.7106 120.7144 452.1927 119.8240 452.6748 118.1399 453.1570 115.7073 453.6391 112.0310 454.1212 107.4417 454.6033 103.5529 455.0854 101.0425 455.5675 99.17542 456.0497 97.63599 456.5318 96.28076 457.0139 94.32910 457.4960 91.31665 457.9781 87.54480 458.4602 83.73267 458.9424 79.67493 459.4245 76.02344 459.9066 72.85950 460.3887 70.17505 460.8708 68.30334 461.3529 67.10632 461.8351 65.57068 462.3172 62.61877 462.7993 58.15918 463.2814 54.81982 463.7635 54.03088 464.2456 52.50000 464.7278 48.53296 465.2099 43.73914 465.6920 40.64062 466.1741 40.13318 466.6562 40.45105 467.1383 38.30005 467.6205 32.25269 468.1026 28.12720 468.5847 28.03027 469.0668 28.21191 469.5489 26.95496 470.0310 24.53967 470.5132 22.07776 470.9953 20.11560 471.4774 18.68359 471.9595 18.14624 472.4416 18.95581 472.9237 19.10107 473.4059 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