#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:41 +0300 (Thu, 26 Apr 2018) $ #$Revision: 503 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000057.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_1000057 loop_ _publ_author_name 'Okada, K.' 'Hirabayashi, J.' 'Ossaka, J.' _publ_section_title ; Crystal structure of natroalunite and crystal chemistry of the alunite group Locality: Sonomi-dake, Makurazaki-city, Kagoshima Prefecture, Japan ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 534 _journal_page_last 540 _journal_volume 1982 _journal_year 1982 _chemical_compound_source R060406 _chemical_formula_sum 'Al3 H6 K0.42 Na0.58 O14 S2' _chemical_name_mineral Natroalunite _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 6.990 _cell_length_b 6.990 _cell_length_c 16.905 _cell_volume 715.320 _exptl_crystal_density_diffrn 2.820 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum '(Na.58 K.42) Al3 S2 O14 H6' _cod_database_code 9009297 _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 R060406.rod _rod_data_source.block 3500000 _rod_database.code 1000057 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 9009297 COD http://www.crystallography.net/cod/9009297.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 165.3335 0.0000000E+00 165.8156 1.452515 166.2977 3.575439 166.7798 4.382324 167.2620 2.765381 167.7441 0.7503660 168.2262 9.6923999E-02 168.7083 0.4437260 169.1904 0.9182130 169.6725 1.941895 170.1547 4.090698 170.6368 5.791504 171.1189 5.795166 171.6010 5.768188 172.0831 5.496948 172.5652 4.683716 173.0474 3.798218 173.5295 2.369263 174.0116 1.090210 174.4937 0.3712160 174.9758 0.8818360 175.4579 1.148804 175.9401 1.330322 176.4222 4.415161 176.9043 5.645020 177.3864 3.973389 177.8685 1.290405 178.3506 0.2702640 178.8328 1.603760 179.3149 2.683838 179.7970 1.992432 180.2791 1.106201 180.7612 1.725098 181.2433 4.786377 181.7255 8.586792 182.2076 8.986572 182.6897 2.742920 183.1718 0.8970950 183.6539 1.481445 184.1360 6.325439 184.6181 10.12769 185.1003 11.19165 185.5824 10.11682 186.0645 9.033813 186.5466 8.068970 187.0287 6.905029 187.5108 5.114868 187.9930 3.225464 188.4751 1.889526 188.9572 1.490845 189.4393 1.927856 189.9214 2.666382 190.4035 4.670898 190.8857 5.929810 191.3678 5.203979 191.8499 3.544189 192.3320 2.980713 192.8141 4.942139 193.2962 8.876709 193.7784 10.36719 194.2605 7.417358 194.7426 4.782959 195.2247 4.204590 195.7068 5.262695 196.1889 6.708130 196.6711 7.947021 197.1532 8.871948 197.6353 9.191284 198.1174 8.378662 198.5995 7.479370 199.0816 6.656738 199.5638 6.027832 200.0459 6.544312 200.5280 9.519165 201.0101 13.83923 201.4922 16.25623 201.9743 15.92200 202.4565 14.42224 202.9386 12.51013 203.4207 10.14148 203.9028 8.827026 204.3849 9.924194 204.8670 12.50171 205.3492 15.40320 205.8313 18.91150 206.3134 22.05322 206.7955 23.54968 207.2776 23.22241 207.7597 22.06689 208.2419 18.70435 208.7240 15.41504 209.2061 15.03564 209.6882 19.25745 210.1703 25.13635 210.6524 26.98669 211.1346 22.54175 211.6167 19.92639 212.0988 22.70483 212.5809 27.89087 213.0630 32.95691 213.5451 36.96008 214.0273 40.01343 214.5094 42.16577 214.9915 42.53625 215.4736 43.62817 215.9557 45.93701 216.4378 49.06213 216.9200 52.96252 217.4021 57.66492 217.8842 62.47546 218.3663 65.33118 218.8484 64.70825 219.3305 64.17749 219.8127 63.50891 220.2948 63.39331 220.7769 64.68481 221.2590 67.77454 221.7411 72.12061 222.2232 76.12769 222.7054 79.50916 223.1875 83.06641 223.6696 86.71960 224.1517 90.27625 224.6338 93.16211 225.1159 95.11572 225.5980 96.90137 226.0802 100.7932 226.5623 109.0471 227.0444 116.8356 227.5265 123.1729 228.0086 129.0389 228.4907 135.7202 228.9729 143.8197 229.4550 152.9343 229.9371 161.4294 230.4192 168.0160 230.9013 175.4910 231.3834 185.3772 231.8656 196.2787 232.3477 206.5481 232.8298 215.7280 233.3119 223.1421 233.7940 227.0674 234.2761 228.0146 234.7583 225.3425 235.2404 217.7260 235.7225 206.5179 236.2046 193.7100 236.6867 179.5664 237.1688 164.9468 237.6510 151.0021 238.1331 137.5712 238.6152 124.4192 239.0973 110.5923 239.5794 96.96387 240.0615 85.67078 240.5437 77.48755 241.0258 71.15894 241.5079 65.49915 241.9900 60.47473 242.4721 55.21790 242.9542 48.21545 243.4364 40.68359 243.9185 36.22729 244.4006 36.58276 244.8827 38.35352 245.3648 38.29504 245.8469 36.60962 246.3290 34.29407 246.8112 31.17749 247.2933 27.86780 247.7754 25.80676 248.2575 25.48022 248.7396 25.81677 249.2217 25.95496 249.7039 25.93677 250.1860 25.93176 250.6681 26.18152 251.1502 26.54248 251.6323 26.53943 252.1144 26.28577 252.5966 25.37793 253.0787 23.00244 253.5608 19.87048 254.0429 17.55383 254.5250 17.32385 255.0071 18.63550 255.4893 19.24634 255.9714 18.51440 256.4535 18.14832 256.9356 19.02246 257.4177 20.69177 257.8998 22.51538 258.3820 24.40186 258.8641 26.07275 259.3462 26.40784 259.8283 24.53418 260.3104 22.70251 260.7925 21.85107 261.2747 21.40686 261.7568 20.58167 262.2389 18.90454 262.7210 16.72253 263.2031 15.08167 263.6852 14.52808 264.1674 13.55945 264.6495 10.58789 265.1316 7.575439 265.6137 6.902222 266.0958 9.678345 266.5779 14.50415 267.0601 18.25146 267.5422 21.22961 268.0243 22.30798 268.5064 20.52368 268.9885 17.56812 269.4706 14.74890 269.9528 12.55164 270.4349 10.92542 270.9170 9.885376 271.3991 10.02258 271.8812 9.583984 272.3633 7.819458 272.8455 5.934692 273.3276 4.641357 273.8097 4.187988 274.2918 4.672852 274.7739 6.660522 275.2560 12.32263 275.7382 14.64355 276.2202 10.93860 276.7024 6.620850 277.1845 5.351196 277.6666 7.446533 278.1487 10.53308 278.6308 11.61462 279.1129 9.697266 279.5951 9.226196 280.0772 11.36707 280.5593 13.66394 281.0414 15.39417 281.5235 16.18774 282.0056 15.41064 282.4878 12.11841 282.9699 5.588989 283.4520 1.719604 283.9341 2.353394 284.4162 3.425049 284.8983 3.674072 285.3805 3.015015 285.8626 1.595093 286.3447 0.6566160 286.8268 3.683472 287.3089 4.882324 287.7910 2.577759 288.2732 0.3900150 288.7553 0.3868410 289.2374 0.3148190 289.7195 0.7060550 290.2016 2.431763 290.6837 5.080078 291.1659 6.314941 291.6480 4.249390 292.1301 2.963135 292.6122 4.369995 293.0943 6.630127 293.5764 6.833618 294.0586 3.571533 294.5407 1.675415 295.0228 4.916748 295.5049 5.144287 295.9870 4.425171 296.4691 2.089111 296.9513 0.8530270 297.4334 3.658691 297.9155 6.034790 298.3976 7.480103 298.8797 7.027710 299.3618 2.891602 299.8440 0.1767580 300.3261 0.5533450 300.8082 0.2336430 301.2903 0.5939940 301.7724 1.746582 302.2545 3.041138 302.7367 4.416992 303.2188 6.245850 303.7009 6.261841 304.1830 2.007080 304.6651 1.922607 305.1472 2.024170 305.6294 1.345215 306.1115 4.983887 306.5936 6.059326 307.0757 4.371826 307.5578 3.905518 308.0399 5.918213 308.5221 7.679810 309.0042 7.993530 309.4863 7.075195 309.9684 5.536743 310.4505 3.637451 310.9326 1.557373 311.4148 0.6770020 311.8969 2.172974 312.3790 3.317871 312.8611 2.772705 313.3432 1.584595 313.8253 1.732422 314.3075 4.228271 314.7896 7.873047 315.2717 9.556763 315.7538 7.775513 316.2359 6.202271 316.7180 4.878662 317.2001 4.011475 317.6823 3.947998 318.1644 4.764526 318.6465 6.062988 319.1286 7.302490 319.6107 8.635010 320.0928 9.404419 320.5750 9.591797 321.0571 9.231812 321.5392 7.908081 322.0213 5.789185 322.5034 3.908325 322.9855 3.257446 323.4677 3.898682 323.9498 5.651978 324.4319 9.614990 324.9140 13.48413 325.3961 16.53223 325.8782 18.55615 326.3604 19.17297 326.8425 17.88879 327.3246 14.98059 327.8067 13.54419 328.2888 14.13184 328.7709 15.35327 329.2531 17.64062 329.7352 20.21899 330.2173 21.87927 330.6994 22.04639 331.1815 21.06543 331.6636 19.83240 332.1458 17.61511 332.6279 16.09290 333.1100 14.97961 333.5921 14.76013 334.0742 16.11450 334.5563 19.17480 335.0385 23.29602 335.5206 27.75012 336.0027 33.63513 336.4848 36.69507 336.9669 34.61157 337.4490 31.83142 337.9312 31.07581 338.4133 32.52808 338.8954 35.07129 339.3775 37.83740 339.8596 40.94165 340.3417 42.80896 340.8239 42.34521 341.3060 41.92078 341.7881 42.77637 342.2702 44.29578 342.7523 45.07300 343.2344 44.18994 343.7166 42.02905 344.1987 40.39209 344.6808 40.33228 345.1629 39.53296 345.6450 37.22900 346.1271 34.53406 346.6093 32.56018 347.0914 31.69421 347.5735 31.62634 348.0556 31.64270 348.5377 32.48376 349.0198 31.99072 349.5020 29.60364 349.9841 26.49817 350.4662 23.09790 350.9483 19.72327 351.4304 17.19824 351.9125 16.23218 352.3947 16.97864 352.8768 15.98889 353.3589 10.86096 353.8410 6.977417 354.3231 6.554688 354.8052 8.844482 355.2874 12.28528 355.7695 16.30371 356.2516 20.44250 356.7337 21.96912 357.2158 18.56299 357.6979 15.55652 358.1800 13.49646 358.6621 12.48120 359.1443 12.83118 359.6264 14.64795 360.1085 17.07568 360.5906 18.44287 361.0727 18.05469 361.5548 18.44519 362.0370 21.00610 362.5191 23.40491 363.0012 24.09619 363.4833 23.21069 363.9654 22.09998 364.4475 22.32861 364.9297 23.99927 365.4118 25.21460 365.8939 25.33130 366.3760 25.67993 366.8581 26.66443 367.3402 28.26440 367.8224 30.47327 368.3045 33.52539 368.7866 36.97900 369.2687 39.54553 369.7508 41.12390 370.2329 41.99414 370.7151 41.62402 371.1972 40.97021 371.6793 41.01245 372.1614 42.08838 372.6435 43.59082 373.1256 45.12085 373.6078 46.76392 374.0899 47.09033 374.5720 43.18250 375.0541 40.32324 375.5362 43.33179 376.0183 51.72290 376.5005 59.96277 376.9826 64.18811 377.4647 65.31616 377.9468 66.72583 378.4289 68.68933 378.9110 70.73633 379.3932 73.05005 379.8753 75.19409 380.3574 76.17029 380.8395 75.23120 381.3216 73.37732 381.8037 71.81531 382.2859 70.55884 382.7680 69.13684 383.2501 67.80835 383.7322 65.80615 384.2143 61.85107 384.6964 55.37964 385.1786 49.01392 385.6607 44.49353 386.1428 41.29407 386.6249 37.96997 387.1070 34.17749 387.5891 30.30176 388.0713 26.45239 388.5534 22.65381 389.0355 20.07678 389.5176 20.10938 389.9997 20.75757 390.4818 19.78320 390.9640 17.15784 391.4461 14.76562 391.9282 14.17200 392.4103 14.82825 392.8924 13.80713 393.3745 8.260254 393.8567 4.267212 394.3388 5.578613 394.8209 9.965332 395.3030 13.27686 395.7851 14.01379 396.2672 12.79663 396.7494 10.44788 397.2315 5.815674 397.7136 2.898926 398.1957 2.671753 398.6778 3.640869 399.1599 5.170532 399.6420 6.876587 400.1241 7.719482 400.6063 6.643799 401.0884 3.570557 401.5705 1.115967 402.0526 0.7452390 402.5347 2.047729 403.0168 3.124146 403.4990 3.567993 403.9811 2.239258 404.4632 1.456177 404.9453 6.050415 405.4274 7.771729 405.9095 3.834595 406.3917 1.719116 406.8738 3.788086 407.3559 6.039429 407.8380 4.994263 408.3201 0.6748050 408.8022 3.843384 409.2844 5.387085 409.7665 3.728027 410.2486 2.651367 410.7307 2.945679 411.2128 3.000977 411.6949 2.433228 412.1771 1.310303 412.6592 0.4018550 413.1413 2.872192 413.6234 5.411011 414.1055 6.331299 414.5876 4.991211 415.0698 3.988892 415.5519 4.333130 416.0340 4.978271 416.5161 5.299805 416.9982 5.203979 417.4803 4.867554 417.9625 4.005127 418.4446 2.846191 418.9267 3.090088 419.4088 5.566162 419.8909 8.180908 420.3730 9.785645 420.8552 10.53845 421.3373 10.61694 421.8194 9.742920 422.3015 8.570435 422.7836 7.913452 423.2657 7.767090 423.7479 7.641113 424.2300 7.539673 424.7121 7.159790 425.1942 5.765503 425.6763 2.964844 426.1584 1.186523 426.6406 2.210327 427.1227 4.728760 427.6048 6.461548 428.0869 6.993652 428.5690 7.397339 429.0511 8.845703 429.5333 11.29834 430.0154 12.61670 430.4975 11.63745 430.9796 10.60779 431.4617 11.07654 431.9438 12.51965 432.4260 13.51440 432.9081 13.37952 433.3902 12.43921 433.8723 11.42249 434.3544 9.957153 434.8365 9.050415 435.3187 9.416992 435.8008 9.889160 436.2829 9.454834 436.7650 8.046021 437.2471 6.179321 437.7292 4.164551 438.2114 1.946045 438.6935 1.414795 439.1756 4.849854 439.6577 7.465332 440.1398 7.415161 440.6219 6.158691 441.1040 5.802490 441.5862 7.239868 442.0683 9.510620 442.5504 10.95996 443.0325 11.55945 443.5146 11.43481 443.9967 9.435547 444.4789 7.700562 444.9610 7.452393 445.4431 8.549438 445.9252 10.12512 446.4073 11.97327 446.8894 13.75183 447.3716 13.92786 447.8537 11.83337 448.3358 9.783447 448.8179 8.507935 449.3000 7.912842 449.7821 8.130371 450.2643 9.339355 450.7464 10.61072 451.2285 10.91968 451.7106 10.50488 452.1927 10.72595 452.6748 12.06433 453.1570 13.63513 453.6391 14.66333 454.1212 15.20813 454.6033 15.31445 455.0854 14.34180 455.5675 13.40564 456.0497 13.71375 456.5318 15.11145 457.0139 16.56873 457.4960 17.68396 457.9781 18.37463 458.4602 18.32556 458.9424 17.21838 459.4245 16.17517 459.9066 14.16492 460.3887 12.89319 460.8708 15.18115 461.3529 21.08923 461.8351 27.09119 462.3172 29.68030 462.7993 28.41504 463.2814 27.10596 463.7635 25.10168 464.2456 23.96033 464.7278 24.58423 465.2099 26.14075 465.6920 27.15540 466.1741 27.09167 466.6562 27.15808 467.1383 30.32703 467.6205 38.88745 468.1026 43.82410 468.5847 41.24304 469.0668 38.20984 469.5489 37.84607 470.0310 39.75525 470.5132 41.82642 470.9953 42.52393 471.4774 42.57202 471.9595 44.13013 472.4416 47.80334 472.9237 50.80164 473.4059 51.34070 473.8880 51.22961 474.3701 52.01416 474.8522 53.87292 475.3343 56.28918 475.8164 59.11389 476.2986 62.14758 476.7807 65.00562 477.2628 67.65344 477.7449 70.22205 478.2270 72.76917 478.7091 75.30701 479.1913 77.86011 479.6734 80.00391 480.1555 82.62537 480.6376 86.30432 481.1197 90.76892 481.6018 95.76709 482.0839 101.2869 482.5660 106.4243 483.0482 110.0654 483.5303 112.2388 484.0124 112.1157 484.4945 109.0857 484.9766 104.5457 485.4587 98.68140 485.9409 91.88782 486.4230 84.77490 486.9051 77.62329 487.3872 70.56323 487.8693 64.11877 488.3514 58.76587 488.8336 53.02319 489.3157 45.55945 489.7978 38.70386 490.2799 34.17896 490.7620 31.90344 491.2441 30.65564 491.7263 29.58008 492.2084 28.73413 492.6905 28.66382 493.1726 30.24890 493.6547 30.51147 494.1368 26.02258 494.6190 20.67822 495.1011 18.82776 495.5832 21.55615 496.0653 25.06287 496.5474 26.79382 497.0295 27.05688 497.5117 26.25952 497.9938 24.00989 498.4759 22.57581 498.9580 24.69080 499.4401 29.47070 499.9222 32.04517 500.4044 29.73511 500.8865 27.61853 501.3686 28.62073 501.8507 31.66321 502.3328 34.61646 502.8149 36.76221 503.2971 38.45618 503.7792 40.24304 504.2613 42.37476 504.7434 43.63086 505.2255 42.84863 505.7076 42.44482 506.1898 44.15784 506.6719 47.07812 507.1540 49.37915 507.6361 50.12561 508.1182 49.52869 508.6003 48.03442 509.0825 45.54565 509.5646 42.40247 510.0467 38.12830 510.5288 33.64990 511.0109 29.28992 511.4930 25.12756 511.9752 21.15979 512.4573 16.88257 512.9394 13.11499 513.4215 12.46289 513.9036 15.62061 514.3857 17.40881 514.8679 15.14050 515.3500 10.95178 515.8321 7.550781 516.3142 5.016357 516.7963 3.006470 517.2784 1.807129 517.7606 0.8326420 518.2427 1.288452 518.7248 4.533691 519.2069 6.466187 519.6890 5.115234 520.1711 1.262207 520.6533 1.175293 521.1354 1.373291 521.6175 1.514771 522.0996 2.422729 522.5817 3.169312 523.0638 2.400391 523.5460 0.1650390 524.0281 1.898926 524.5102 2.080444 524.9923 0.4368900 525.4744 0.4165040 525.9565 0.8729250 526.4387 1.317871 526.9208 0.6981200 527.4029 3.298584 527.8850 4.460327 528.3671 3.696167 528.8492 2.204712 529.3314 0.8583980 529.8135 0.2634280 530.2956 0.1988530 530.7777 1.850220 531.2598 3.543823 531.7419 2.851807 532.2241 0.9664310 532.7062 0.2773440 533.1883 0.4941410 533.6704 0.1208500 534.1525 1.048340 534.6346 2.537476 535.1168 2.877686 535.5989 1.610840 536.0810 0.6127930 536.5631 2.138184 537.0452 6.338379 537.5273 8.400391 538.0095 6.895142 538.4916 5.060425 538.9737 3.804443 539.4558 3.064087 539.9379 2.540161 540.4200 2.170044 540.9022 2.372070 541.3843 4.001953 541.8664 7.570557 542.3485 9.690308 542.8306 8.963501 543.3127 8.243896 543.7948 8.799316 544.2769 9.826050 544.7590 9.758545 545.2411 7.830566 545.7233 6.019409 546.2054 7.442627 546.6875 11.80261 547.1696 14.53137 547.6517 14.28589 548.1339 13.51697 548.6160 14.51550 549.0981 16.65588 549.5802 18.18274 550.0623 17.90527 550.5444 17.84558 551.0266 19.68250 551.5087 22.68701 551.9908 25.25940 552.4729 26.92139 552.9550 27.98511 553.4371 28.92444 553.9193 29.93555 554.4014 29.50439 554.8835 25.91504 555.3656 23.00635 555.8477 22.39331 556.3298 23.25916 556.8120 24.54358 557.2941 25.81274 557.7762 26.81262 558.2583 26.99731 558.7404 26.20288 559.2225 26.04187 559.7047 27.29065 560.1868 28.20044 560.6689 27.46704 561.1510 26.02246 561.6331 25.52527 562.1152 26.70959 562.5974 28.01562 563.0795 28.20312 563.5616 27.31055 564.0437 25.08057 564.5258 21.07422 565.0079 17.48071 565.4901 16.61682 565.9722 18.35583 566.4543 18.97339 566.9364 17.75330 567.4185 16.38428 567.9006 14.40771 568.3828 12.85229 568.8649 13.85352 569.3470 17.61475 569.8291 20.96240 570.3112 19.76404 570.7933 13.60474 571.2755 10.41943 571.7576 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