#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:35:38 +0300 (Thu, 24 May 2018) $ #$Revision: 754 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000258.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_1000258 loop_ _publ_author_name 'Rastsvetaeva, R. K.' 'Ivanova, A. G.' 'Chukanov, N. V.' 'Verin, I. A.' _publ_section_title ; Crystal structure of alloriite Locality: Sabatino volcanic complex, Latium, Italy ; _journal_name_full 'Doklady Earth Sciences' _journal_page_first 815 _journal_page_last 819 _journal_paper_doi 10.1134/S1028334X07050340 _journal_volume 415 _journal_year 2007 _chemical_compound_source R070560 _chemical_formula_sum 'C0.31 H18 Al12 Ca2.23 Cl0.17 K2.16 Na11.61 O61.79 S2.7 Si12' _chemical_name_mineral Alloriite _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 12.892 _cell_length_b 12.892 _cell_length_c 21.340 _cell_volume 3071.607 _exptl_crystal_density_diffrn 2.384 _cod_original_formula_sum 'Si12 Al12 O61.79 Ca2.23 K2.16 Na11.61 S2.7 C.31 Cl.17 H18' _cod_database_code 9013996 _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 R070560.rod _rod_data_source.block 3500000 _rod_database.code 1000258 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 9013996 COD http://www.crystallography.net/cod/9013996.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 169.5593 0.0000000E+00 170.0414 3.151733 170.5236 13.61206 171.0057 24.17151 171.4878 30.14624 171.9699 32.20068 172.4520 33.07788 172.9341 33.72949 173.4163 34.19739 173.8984 34.68176 174.3805 35.56348 174.8626 35.73157 175.3447 33.35425 175.8268 28.96619 176.3090 25.17273 176.7911 23.91736 177.2732 24.34534 177.7553 25.19531 178.2374 26.36133 178.7195 27.49841 179.2017 28.83679 179.6838 30.21716 180.1659 29.91504 180.6480 24.42834 181.1301 16.25879 181.6122 11.27063 182.0944 12.20349 182.5765 16.45398 183.0586 19.89380 183.5407 22.47827 184.0228 25.04395 184.5049 28.98206 184.9871 33.67053 185.4692 36.59399 185.9513 35.78101 186.4334 33.15540 186.9155 33.88708 187.3976 38.25879 187.8798 42.70215 188.3619 43.01282 188.8440 39.80310 189.3261 36.95850 189.8082 35.99426 190.2903 36.04602 190.7725 37.37439 191.2546 41.58984 191.7367 46.06921 192.2188 47.68225 192.7009 46.71277 193.1830 44.35876 193.6652 39.95105 194.1473 34.19019 194.6294 31.75598 195.1115 32.53821 195.5936 34.44287 196.0757 35.14758 196.5579 34.37451 197.0400 31.65479 197.5221 26.98059 198.0042 20.67383 198.4863 15.35205 198.9684 11.36914 199.4506 9.161011 199.9327 9.969116 200.4148 14.09644 200.8969 17.38367 201.3790 17.74854 201.8611 15.05298 202.3433 13.12231 202.8254 12.01050 203.3075 11.53894 203.7896 11.82007 204.2717 13.14526 204.7538 13.69446 205.2360 12.16370 205.7181 8.142456 206.2002 5.829224 206.6823 5.781616 207.1644 6.751221 207.6465 6.352661 208.1287 4.279053 208.6108 2.006836 209.0929 7.8130001E-03 209.5750 1.894409 210.0571 2.414307 210.5392 0.7801510 211.0214 1.587280 211.5035 1.383057 211.9856 2.270142 212.4677 5.910767 212.9498 8.071411 213.4319 8.592041 213.9140 8.060547 214.3962 6.070801 214.8783 3.280884 215.3604 1.344482 215.8425 0.5764160 216.3246 1.4893000E-02 216.8067 0.9146730 217.2889 2.469971 217.7710 2.882324 218.2531 3.043429 218.7352 0.9219970 219.2173 2.167236 219.6994 1.595459 220.1816 0.1927490 220.6637 1.121094 221.1458 0.8301633 221.6279 3.972900 222.1100 1.731201 222.5921 2.540405 223.0743 3.087158 223.5564 2.021362 224.0385 2.264744 224.5206 2.191713 225.0027 1.907593 225.4848 1.375000 225.9670 2.479492 226.4491 3.702620 226.9312 2.562622 227.4133 7.115479 227.8954 10.72180 228.3775 11.44482 228.8597 7.467773 229.3418 5.038086 229.8239 4.125977 230.3060 4.687744 230.7881 7.049561 231.2702 12.75574 231.7524 17.84949 232.2345 20.23779 232.7166 18.23755 233.1987 17.53564 233.6808 19.18933 234.1629 21.90918 234.6451 21.98157 235.1272 17.60986 235.6093 13.36340 236.0914 11.33252 236.5735 12.48486 237.0556 13.89075 237.5378 15.65381 238.0199 17.62585 238.5020 19.53137 238.9841 21.96252 239.4662 23.61584 239.9483 23.69006 240.4305 20.96094 240.9126 19.49133 241.3947 19.52478 241.8768 20.70105 242.3589 22.23108 242.8410 24.31934 243.3232 26.37231 243.8053 28.16394 244.2874 29.82947 244.7695 30.79163 245.2516 30.70251 245.7337 29.99854 246.2159 29.68115 246.6980 29.82471 247.1801 30.31836 247.6622 31.28845 248.1443 33.32922 248.6264 34.12390 249.1086 33.10010 249.5907 31.14355 250.0728 30.08777 250.5549 30.28845 251.0370 30.81506 251.5191 31.31238 252.0013 31.71289 252.4834 32.14233 252.9655 32.41992 253.4476 32.79358 253.9297 33.88867 254.4118 36.36377 254.8940 38.36145 255.3761 38.89246 255.8582 37.38782 256.3403 36.76196 256.8224 37.70117 257.3046 39.05859 257.7867 38.94812 258.2688 37.25305 258.7509 34.38184 259.2330 30.00806 259.7151 23.52649 260.1973 19.33948 260.6794 18.47095 261.1615 19.04370 261.6436 18.22961 262.1257 15.27661 262.6078 12.75317 263.0900 11.53955 263.5721 11.75146 264.0542 11.95117 264.5363 12.29932 265.0184 12.38928 265.5005 11.37585 265.9827 8.526978 266.4648 6.690552 266.9469 6.984863 267.4290 9.404053 267.9111 11.10596 268.3932 12.29724 268.8754 12.56287 269.3575 10.88318 269.8396 6.203247 270.3217 3.057739 270.8038 3.248779 271.2859 6.640259 271.7681 8.372070 272.2502 8.336426 272.7323 7.213989 273.2144 4.953491 273.6965 0.8898930 274.1786 0.9733890 274.6608 1.191162 275.1429 6.506348 275.6250 8.075073 276.1071 4.789551 276.5892 0.9200440 277.0714 0.9814450 277.5535 5.616455 278.0356 9.109863 278.5177 10.24646 278.9998 9.438843 279.4819 8.061646 279.9641 5.874268 280.4462 3.969116 280.9283 4.383545 281.4104 7.524536 281.8925 7.460449 282.3746 9.120061 282.8568 6.327637 283.3389 9.508667 283.8210 7.167358 284.3031 2.777832 284.7852 1.888184 285.2673 6.641724 285.7495 9.881592 286.2316 10.93787 286.7137 10.93091 287.1958 12.53235 287.6779 15.78845 288.1600 18.63135 288.6422 19.17773 289.1243 17.86292 289.6064 18.05457 290.0885 20.45178 290.5706 23.39136 291.0527 24.22485 291.5349 23.05396 292.0170 21.10779 292.4991 18.80212 292.9812 16.25586 293.4633 13.51428 293.9454 10.26941 294.4276 8.128052 294.9097 10.49646 295.3918 16.55798 295.8739 21.43311 296.3560 21.38049 296.8381 18.46167 297.3203 17.67200 297.8024 19.24036 298.2845 21.65161 298.7666 23.99438 299.2487 25.96277 299.7308 26.70898 300.2130 25.85669 300.6951 24.07202 301.1772 21.34509 301.6593 17.69604 302.1414 15.59741 302.6235 18.89099 303.1057 25.00623 303.5878 28.61938 304.0699 26.26636 304.5520 21.94397 305.0341 20.25171 305.5162 20.97021 305.9984 22.11145 306.4805 22.74231 306.9626 22.77710 307.4447 22.10681 307.9268 19.76477 308.4089 17.66479 308.8911 17.83740 309.3732 19.77087 309.8553 21.46472 310.3374 22.50146 310.8195 22.45703 311.3016 20.37866 311.7838 14.64111 312.2659 10.48438 312.7480 12.94983 313.2301 19.83386 313.7122 25.50696 314.1943 26.07178 314.6765 25.30090 315.1586 25.92737 315.6407 28.79980 316.1228 31.88538 316.6049 34.80798 317.0870 37.28638 317.5692 38.73389 318.0513 38.10522 318.5334 36.98169 319.0155 35.93127 319.4976 34.92761 319.9797 34.34155 320.4619 33.55823 320.9440 33.47900 321.4261 35.11169 321.9082 42.01038 322.3903 47.43335 322.8724 48.44031 323.3546 44.86047 323.8367 42.26953 324.3188 43.04126 324.8009 44.58203 325.2830 44.91174 325.7651 42.37451 326.2473 40.21692 326.7294 38.77942 327.2115 38.07263 327.6936 38.06384 328.1757 39.60632 328.6578 41.37500 329.1400 42.77808 329.6221 44.20447 330.1042 44.46936 330.5863 43.05798 331.0684 40.36853 331.5505 37.57910 332.0327 34.36047 332.5148 31.68579 332.9969 29.71582 333.4790 27.78723 333.9611 27.87659 334.4432 31.56567 334.9254 36.38257 335.4075 37.63550 335.8896 33.17932 336.3717 29.14172 336.8538 27.43750 337.3359 28.23132 337.8180 29.64844 338.3001 32.02307 338.7823 34.61035 339.2644 36.68542 339.7465 38.34204 340.2286 38.51001 340.7107 36.26062 341.1928 32.21777 341.6750 28.96851 342.1571 26.54822 342.6392 25.19958 343.1213 25.65320 343.6034 27.83325 344.0855 28.21667 344.5677 25.65491 345.0498 21.50940 345.5319 19.05420 346.0140 18.30908 346.4961 18.31531 346.9782 19.47925 347.4604 21.21619 347.9425 19.92322 348.4246 14.54187 348.9067 8.343384 349.3888 6.478271 349.8709 8.283325 350.3531 9.991089 350.8352 9.770630 351.3173 8.173096 351.7994 5.866455 352.2815 2.797852 352.7636 0.1535640 353.2458 0.9610600 353.7279 0.8769530 354.2100 0.2642820 354.6921 0.5942380 355.1742 1.834473 355.6563 4.933960 356.1385 9.457275 356.6206 11.25940 357.1027 12.80168 357.5848 7.556763 358.0669 12.50745 358.5490 5.956177 359.0312 1.863525 359.5133 4.685181 359.9954 3.536133 360.4775 1.723267 360.9596 0.1657710 361.4417 1.556641 361.9239 1.915039 362.4060 0.8059080 362.8881 0.2235110 363.3702 1.066040 363.8523 1.384888 364.3344 0.6550290 364.8166 3.404175 365.2987 6.639038 365.7808 7.195679 366.2629 4.723877 366.7450 1.881836 367.2271 3.346069 367.7093 7.632813 368.1914 8.055908 368.6735 9.436173 369.1556 8.642212 369.6377 9.362183 370.1198 4.782593 370.6020 1.914551 371.0841 2.163208 371.5662 2.813110 372.0483 2.321533 372.5304 0.7177730 373.0125 2.179199 373.4947 1.303955 373.9768 0.9852290 374.4589 2.598999 374.9410 3.513672 375.4231 3.802368 375.9052 3.393188 376.3874 2.194092 376.8695 0.8492430 377.3516 0.8806150 377.8337 0.5737113 378.3158 0.2685617 378.7979 1.532715 379.2801 1.147339 379.7622 2.402588 380.2443 4.891602 380.7264 6.936035 381.2085 8.503296 381.6906 9.697510 382.1728 10.15295 382.6549 10.10657 383.1370 11.20300 383.6191 14.10364 384.1012 17.59290 384.5833 19.65125 385.0655 20.41858 385.5476 20.97937 386.0297 21.62305 386.5118 22.59485 386.9939 24.46582 387.4760 27.34021 387.9582 30.65173 388.4403 34.05872 388.9224 37.55139 389.4045 41.07446 389.8866 46.41821 390.3687 50.58972 390.8509 49.94958 391.3330 44.90527 391.8151 40.06653 392.2972 38.41846 392.7793 38.19214 393.2614 37.65063 393.7436 35.81055 394.2257 34.35132 394.7078 34.01758 395.1899 34.61951 395.6720 35.65649 396.1541 38.82446 396.6363 40.94495 397.1184 39.91113 397.6005 33.92529 398.0826 29.85815 398.5647 29.60083 399.0468 31.52917 399.5290 33.66553 400.0111 37.76392 400.4932 39.99817 400.9753 38.67554 401.4574 33.81079 401.9395 31.29785 402.4217 31.54578 402.9038 33.64563 403.3859 37.44141 403.8680 44.67957 404.3501 49.26270 404.8322 49.90039 405.3144 47.99817 405.7965 47.14465 406.2786 47.45300 406.7607 48.41309 407.2428 49.89270 407.7249 51.91333 408.2071 54.18530 408.6892 56.84351 409.1713 59.38098 409.6534 61.09570 410.1355 62.00647 410.6176 62.61536 411.0998 62.71631 411.5819 63.01855 412.0640 65.24475 412.5461 69.34058 413.0282 74.28931 413.5103 80.66162 413.9925 87.04419 414.4746 90.01477 414.9567 88.07263 415.4388 84.89490 415.9209 85.42151 416.4030 89.12549 416.8852 92.96106 417.3673 93.77368 417.8494 94.39160 418.3315 97.58423 418.8136 103.4503 419.2957 109.2402 419.7779 113.1973 420.2600 116.5265 420.7421 120.2750 421.2242 125.3143 421.7063 130.2140 422.1884 133.8755 422.6706 136.7126 423.1527 141.1309 423.6348 150.7317 424.1169 160.0336 424.5990 166.4182 425.0811 168.3135 425.5633 170.0583 426.0454 171.6801 426.5275 173.2356 427.0096 174.6766 427.4917 176.8666 427.9738 178.7635 428.4560 179.8688 428.9381 180.0706 429.4202 179.9829 429.9023 179.3033 430.3844 179.0378 430.8665 180.0415 431.3487 182.6267 431.8308 184.6394 432.3129 186.2393 432.7950 186.6309 433.2771 182.7920 433.7592 174.5200 434.2414 168.2927 434.7235 168.5632 435.2056 173.4529 435.6877 175.0964 436.1698 173.2529 436.6519 170.9255 437.1341 170.8977 437.6162 172.7310 438.0983 175.4185 438.5804 179.1567 439.0625 182.9832 439.5446 184.8191 440.0268 185.5237 440.5089 188.1938 440.9910 196.2263 441.4731 206.1160 441.9552 215.2805 442.4373 223.4973 442.9195 230.0500 443.4016 232.0010 443.8837 232.9160 444.3658 237.1331 444.8479 248.1262 445.3300 260.4155 445.8122 272.6294 446.2943 284.6797 446.7764 297.1135 447.2585 311.7031 447.7406 325.3672 448.2227 336.3892 448.7049 342.3821 449.1870 350.2358 449.6691 361.5254 450.1512 373.8569 450.6333 382.8091 451.1154 386.0750 451.5976 391.0869 452.0797 400.0427 452.5618 412.7046 453.0439 425.7390 453.5260 439.4485 454.0081 451.8179 454.4903 460.9041 454.9724 466.6694 455.4545 471.3945 455.9366 474.8958 456.4187 478.3235 456.9008 484.1201 457.3830 492.0017 457.8651 499.0769 458.3472 504.8628 458.8293 508.7844 459.3114 509.5176 459.7935 507.0737 460.2757 503.1545 460.7578 498.1318 461.2399 492.7935 461.7220 488.3738 462.2041 485.8257 462.6862 483.0676 463.1684 479.9697 463.6505 475.6445 464.1326 468.1006 464.6147 453.6042 465.0968 438.1584 465.5789 425.1516 466.0611 414.9255 466.5432 404.0649 467.0253 392.5022 467.5074 380.1626 467.9895 367.0115 468.4716 351.5293 468.9538 336.8813 469.4359 323.4177 469.9180 311.0720 470.4001 299.7842 470.8822 290.7144 471.3643 280.4775 471.8465 267.0437 472.3286 249.8201 472.8107 236.5020 473.2928 228.2153 473.7749 221.5574 474.2570 212.5422 474.7392 201.1050 475.2213 191.9485 475.7034 187.1008 476.1855 184.0513 476.6676 176.6533 477.1497 165.4019 477.6319 155.2795 478.1140 149.1946 478.5961 145.7986 479.0782 144.2593 479.5603 144.7949 480.0424 143.6279 480.5246 135.6670 481.0067 124.7207 481.4888 116.0601 481.9709 112.9866 482.4530 110.1367 482.9352 103.8264 483.4173 95.54785 483.8994 89.76807 484.3815 91.06958 484.8636 92.93970 485.3457 91.78394 485.8279 85.87134 486.3100 80.66553 486.7921 77.80078 487.2742 75.63599 487.7563 72.76562 488.2384 68.10181 488.7206 64.56372 489.2027 62.96826 489.6848 62.43945 490.1669 60.50635 490.6490 57.09570 491.1311 53.61719 491.6133 50.45630 492.0954 47.29688 492.5775 43.73291 493.0596 39.57080 493.5417 36.27051 494.0238 36.64038 494.5060 39.54224 494.9881 39.20215 495.4702 32.79590 495.9523 24.70190 496.4344 21.00391 496.9165 21.04297 497.3987 22.32959 497.8808 24.71973 498.3629 26.93872 498.8450 27.64014 499.3271 26.69800 499.8092 25.29712 500.2914 22.84448 500.7735 20.63818 501.2556 19.93164 501.7377 22.70166 502.2198 25.01245 502.7019 26.10815 503.1841 26.14673 503.6662 25.55762 504.1483 23.89844 504.6304 21.99121 505.1125 20.16040 505.5946 18.47241 506.0768 16.04883 506.5589 11.70386 507.0410 8.541992 507.5231 9.853027 508.0052 16.57202 508.4873 21.54517 508.9695 24.15112 509.4516 24.37085 509.9337 20.45728 510.4158 12.75000 510.8979 7.537598 511.3800 9.096436 511.8622 14.45361 512.3443 17.30811 512.8264 17.68140 513.3085 16.56958 513.7906 12.89185 514.2728 8.840820 514.7549 7.785645 515.2370 11.55615 515.7191 15.29810 516.2012 15.16772 516.6833 12.72754 517.1655 10.33447 517.6476 8.167236 518.1297 6.807617 518.6118 7.167236 519.0939 8.939941 519.5760 9.217041 520.0582 6.285400 520.5403 3.106445 521.0224 0.9738770 521.5045 0.2771000 521.9866 1.237549 522.4688 4.706543 522.9509 7.766357 523.4330 6.938232 523.9151 7.235792 524.3972 2.987793 524.8793 4.271240 525.3615 3.449951 525.8436 2.656250 526.3257 1.881104 526.8078 0.9243160 527.2899 1.035889 527.7720 0.3897289 528.2542 0.8681749 528.7363 0.6020510 529.2184 2.108398 529.7005 3.984375 530.1826 4.795654 530.6647 3.975342 531.1469 4.635547 531.6290 3.295654 532.1111 3.770752 532.5932 2.400635 533.0753 1.387695 533.5574 1.616699 534.0396 2.093262 534.5217 2.827637 535.0038 3.878174 535.4859 3.701904 535.9680 3.816571 536.4501 1.639404 536.9323 2.723389 537.4144 1.806152 537.8965 0.3801270 538.3786 2.019043 538.8607 1.052460 539.3428 1.156722 539.8250 1.232910 540.3071 0.7963870 540.7892 0.9909670 541.2713 0.1975100 541.7534 2.717529 542.2355 2.120140 542.7177 7.973145 543.1998 3.513672 543.6819 3.137939 544.1640 5.371094 544.6461 2.544434 545.1282 0.9609380 545.6104 2.775879 546.0925 3.290527 546.5746 2.808838 547.0567 0.2570800 547.5388 1.944580 548.0209 0.9094240 548.5031 6.020996 548.9852 8.412354 549.4673 5.836914 549.9494 1.981689 550.4315 3.112549 550.9136 9.433350 551.3958 12.78589 551.8779 12.13452 552.3600 10.26782 552.8421 8.835449 553.3242 7.894531 553.8063 6.848389 554.2885 5.621338 554.7706 4.439941 555.2527 3.698486 555.7348 3.324707 556.2169 2.782471 556.6990 1.612793 557.1812 0.5944820 557.6633 1.294434 558.1454 3.249023 558.6275 4.730469 559.1096 4.459961 559.5917 3.503662 560.0739 2.484131 560.5560 1.441895 561.0381 0.9855960 561.5202 1.868164 562.0023 3.133545 562.4844 4.092529 562.9666 4.783447 563.4487 4.903320 563.9308 3.837158 564.4129 2.443115 564.8950 2.026367 565.3771 2.726807 565.8593 4.150146 566.3414 6.771484 566.8235 9.948486 567.3056 10.40454 567.7877 7.716797 568.2698 5.255127 568.7520 5.567871 569.2341 7.813965 569.7162 8.656006 570.1983 7.927979 570.6804 6.876221 571.1625 7.228516 571.6447 7.907715 572.1268 6.691895 572.6089 1.408447 573.0910 2.260010 573.5731 1.813477 574.0552 9.605713 574.5374 14.16724 575.0195 9.589600 575.5016 5.114258 575.9837 4.537354 576.4658 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