#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:52:46 +0300 (Thu, 07 Jun 2018) $ #$Revision: 984 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100043.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100043 loop_ _publ_author_name 'Gatehouse, B. M.' 'Miskin, B. K.' _publ_section_title ; The crystal structure of brazilianite, NaAl3(PO4)2(OH)4 Locality: Corrego Frio pegmatite, Minas Gerais, Brazil ; _journal_issue 5 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1311 _journal_page_last 1317 _journal_paper_doi 10.1107/S0567740874004730 _journal_volume 30 _journal_year 1974 _chemical_compound_source R050319 _chemical_formula_sum 'Al3 H4 Na O12 P2' _chemical_name_mineral Brazilianite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 97.37 _cell_angle_gamma 90 _cell_length_a 11.233 _cell_length_b 10.142 _cell_length_c 7.097 _cell_volume 801.847 _exptl_crystal_density_diffrn 2.998 _cod_original_formula_sum 'P2 Al3 Na O12 H4' _cod_database_code 9007592 _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 R050319.rod _rod_data_source.block 3500000 _rod_database.code 2100043 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 9007592 COD http://www.crystallography.net/cod/9007592.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 135.7440 0.0000000E+00 136.2261 0.5494080 136.7083 0.2665860 137.1904 0.4834900 137.6725 1.960739 138.1546 3.564240 138.6367 5.280350 139.1188 6.711777 139.6010 7.553024 140.0831 7.764252 140.5652 8.687576 141.0473 10.10696 141.5294 12.45735 142.0115 16.34209 142.4937 22.11346 142.9758 28.61053 143.4579 35.77887 143.9400 43.85110 144.4221 51.25191 144.9042 58.18907 145.3864 64.37332 145.8685 69.16487 146.3506 72.54987 146.8327 74.65721 147.3148 75.68135 147.7969 76.20630 148.2791 74.31390 148.7612 68.90326 149.2433 61.25583 149.7254 54.18692 150.2075 47.25963 150.6896 41.24744 151.1718 36.48846 151.6539 33.23689 152.1360 30.82220 152.6181 29.42786 153.1002 28.95825 153.5823 28.98680 154.0645 29.71161 154.5466 30.64079 155.0287 31.53171 155.5108 31.80774 155.9929 32.71878 156.4750 34.67000 156.9572 37.46674 157.4393 40.29314 157.9214 42.21454 158.4035 44.59158 158.8856 48.27289 159.3677 53.88672 159.8499 60.39050 160.3320 67.23407 160.8141 74.70148 161.2962 83.55913 161.7783 94.11267 162.2604 106.0668 162.7426 119.2264 163.2247 134.7753 163.7068 149.1725 164.1889 161.8117 164.6710 172.4593 165.1531 179.9789 165.6353 182.8623 166.1174 182.7075 166.5995 181.2320 167.0816 176.7050 167.5637 172.7825 168.0458 171.1587 168.5280 172.1274 169.0101 177.0772 169.4922 187.0816 169.9743 200.8233 170.4564 217.0629 170.9385 239.3806 171.4207 259.8726 171.9028 274.4724 172.3849 283.3592 172.8670 282.8631 173.3491 266.6473 173.8312 239.2041 174.3134 208.9761 174.7955 176.4290 175.2776 144.9171 175.7597 118.6293 176.2418 97.72255 176.7239 80.94687 177.2061 67.33401 177.6882 56.51872 178.1703 47.73865 178.6524 41.33951 179.1345 36.43036 179.6166 31.55298 180.0988 26.50328 180.5809 21.87817 181.0630 18.57629 181.5451 16.33253 182.0272 14.21637 182.5093 11.36000 182.9915 8.263016 183.4736 6.398911 183.9557 6.082565 184.4378 6.144989 184.9199 4.648895 185.4020 1.871338 185.8842 0.3682100 186.3663 0.5952910 186.8484 0.6281740 187.3305 1.293045 187.8126 1.238205 188.2947 0.6511690 188.7769 0.4729460 189.2590 2.092316 189.7411 3.332016 190.2232 3.528214 190.7053 2.828506 191.1874 2.208496 191.6696 1.765335 192.1517 1.379272 192.6338 0.9004060 193.1159 0.3350680 193.5980 0.4694370 194.0801 1.937531 194.5623 3.995178 195.0444 5.469193 195.5265 6.142105 196.0086 6.293655 196.4907 6.524384 196.9728 6.861694 197.4550 7.028885 197.9371 6.899292 198.4192 6.473892 198.9013 5.658386 199.3834 4.387268 199.8655 2.786621 200.3477 1.128052 200.8298 0.5797120 201.3119 2.377350 201.7940 4.476028 202.2761 6.956741 202.7582 8.793320 203.2404 9.791245 203.7225 10.16840 204.2046 10.70593 204.6867 11.67087 205.1688 11.87871 205.6509 10.32571 206.1331 6.694000 206.6152 3.383881 207.0973 0.7297210 207.5794 1.544037 208.0615 4.321747 208.5436 7.737381 209.0258 11.31923 209.5079 14.82137 209.9900 18.27946 210.4721 21.34247 210.9542 23.70430 211.4363 25.74112 211.9185 28.74123 212.4006 32.84514 212.8827 37.64484 213.3648 42.89552 213.8469 48.80986 214.3290 54.51180 214.8112 59.61615 215.2933 64.50717 215.7754 70.99643 216.2575 79.91452 216.7396 88.88882 217.2217 96.67294 217.7038 103.4805 218.1860 108.5072 218.6681 112.0606 219.1502 113.7278 219.6323 111.6197 220.1144 104.7702 220.5965 95.84219 221.0787 86.01547 221.5608 74.50204 222.0429 64.27432 222.5250 55.48685 223.0071 48.13135 223.4892 42.57401 223.9714 39.15103 224.4535 36.91675 224.9356 35.40082 225.4177 34.75131 225.8998 34.49164 226.3819 34.58014 226.8641 35.03973 227.3462 35.97223 227.8283 37.49359 228.3104 39.29749 228.7925 41.21954 229.2746 43.30856 229.7568 45.49585 230.2389 47.88855 230.7210 50.37863 231.2031 52.48410 231.6852 53.83685 232.1673 55.34128 232.6495 57.37094 233.1316 59.80759 233.6137 63.04697 234.0958 67.18765 234.5779 72.08020 235.0600 77.27026 235.5422 82.92047 236.0243 88.72562 236.5064 94.57251 236.9885 100.4513 237.4706 106.3925 237.9527 112.3370 238.4349 118.2879 238.9170 124.1626 239.3991 129.8146 239.8812 135.6092 240.3633 141.7802 240.8454 148.6741 241.3276 155.1038 241.8097 161.1240 242.2918 166.5731 242.7739 171.0353 243.2560 174.4501 243.7381 176.9019 244.2203 178.4955 244.7024 179.2590 245.1845 179.1731 245.6666 177.4716 246.1487 175.2475 246.6308 174.3793 247.1130 174.2263 247.5951 176.4145 248.0772 181.2576 248.5593 188.3441 249.0414 199.9605 249.5235 217.2473 250.0057 238.3037 250.4878 260.7805 250.9699 286.1886 251.4520 310.6205 251.9341 334.7757 252.4162 361.8822 252.8984 373.3396 253.3805 367.0957 253.8626 346.5750 254.3447 315.8276 254.8268 269.1776 255.3089 222.8616 255.7911 180.8632 256.2732 142.6375 256.7553 111.6165 257.2374 89.03726 257.7195 72.38806 258.2017 58.71213 258.6838 48.07245 259.1659 39.90976 259.6480 34.49606 260.1301 31.95923 260.6122 28.99930 261.0944 25.13214 261.5765 21.55695 262.0586 19.58463 262.5407 19.63281 263.0228 20.10220 263.5049 20.82791 263.9871 21.91785 264.4692 23.02213 264.9513 23.80164 265.4334 24.94827 265.9155 27.35913 266.3976 31.45248 266.8798 35.24701 267.3619 38.33701 267.8440 40.81155 268.3261 43.10928 268.8082 45.12949 269.2903 47.17426 269.7725 49.44040 270.2546 51.87228 270.7367 54.63666 271.2188 57.81631 271.7009 61.31161 272.1830 64.87393 272.6652 68.60770 273.1473 72.03229 273.6294 74.95038 274.1115 77.39743 274.5936 79.06879 275.0757 79.96054 275.5579 80.01657 276.0400 79.23779 276.5221 77.82651 277.0042 74.76968 277.4863 68.94418 277.9684 60.12061 278.4506 51.65875 278.9327 43.74594 279.4148 36.36096 279.8969 29.24484 280.3790 22.26300 280.8611 16.47076 281.3433 12.62213 281.8254 10.69925 282.3075 9.291107 282.7896 8.309387 283.2717 7.912018 283.7538 8.509430 284.2360 10.12500 284.7181 11.97900 285.2002 13.50192 285.6823 14.82843 286.1644 17.43185 286.6465 21.52969 287.1287 26.02222 287.6108 29.13028 288.0929 30.96527 288.5750 33.62442 289.0571 38.05789 289.5392 43.96973 290.0214 50.20853 290.5035 56.78308 290.9856 63.39105 291.4677 69.66043 291.9498 75.66550 292.4319 81.72556 292.9141 88.39719 293.3962 95.00021 293.8783 100.1258 294.3604 103.7487 294.8425 105.8251 295.3246 106.0694 295.8068 104.7063 296.2889 102.5314 296.7710 99.83707 297.2531 96.27713 297.7352 90.93484 298.2173 83.99295 298.6995 76.74677 299.1816 69.84601 299.6637 63.37173 300.1458 57.61554 300.6279 52.48792 301.1100 48.25858 301.5922 45.40317 302.0743 43.81235 302.5564 43.05716 303.0385 43.21277 303.5206 43.92459 304.0027 44.59995 304.4849 45.05234 304.9670 45.89236 305.4491 47.72052 305.9312 50.38480 306.4133 53.52289 306.8954 56.81992 307.3776 60.58347 307.8597 65.01270 308.3418 70.15372 308.8239 76.09467 309.3060 83.64114 309.7881 91.99316 310.2703 99.62921 310.7524 105.4811 311.2345 110.8536 311.7166 116.9478 312.1987 123.7237 312.6808 129.5157 313.1630 134.1380 313.6451 137.0351 314.1272 137.6278 314.6093 134.7507 315.0914 130.4616 315.5735 125.8662 316.0557 120.7836 316.5378 114.2970 317.0199 104.7798 317.5020 94.47641 317.9841 84.80557 318.4662 75.96265 318.9484 68.29507 319.4305 62.53406 319.9126 58.11896 320.3947 53.56897 320.8768 47.96231 321.3589 42.49503 321.8411 37.82758 322.3232 34.45724 322.8053 31.00943 323.2874 27.08505 323.7695 22.97427 324.2516 19.13193 324.7338 15.81479 325.2159 12.64667 325.6980 9.258942 326.1801 5.294495 326.6622 2.558334 327.1443 1.850784 327.6265 2.029388 328.1086 1.961166 328.5907 1.254013 329.0728 0.7844540 329.5549 0.8548430 330.0370 1.444702 330.5192 1.504364 331.0013 0.2731320 331.4834 0.8382570 331.9655 0.8443910 332.4476 0.9584960 332.9297 2.591171 333.4119 3.866455 333.8940 4.838058 334.3761 5.710602 334.8582 6.479645 335.3403 7.066772 335.8224 7.376358 336.3046 7.213455 336.7867 7.572266 337.2688 8.699341 337.7509 10.18279 338.2330 11.22089 338.7151 11.76440 339.1973 11.93884 339.6794 11.62392 340.1615 10.79491 340.6436 10.57927 341.1257 11.06163 341.6078 12.00653 342.0899 13.21782 342.5721 14.69836 343.0542 16.22392 343.5363 17.75264 344.0184 19.25981 344.5005 20.54187 344.9826 21.52423 345.4648 22.75432 345.9469 24.80978 346.4290 27.63112 346.9111 30.50615 347.3932 33.31644 347.8753 36.10863 348.3575 38.85785 348.8396 41.56033 349.3217 44.39429 349.8038 47.09552 350.2859 50.00143 350.7680 54.13426 351.2502 59.81775 351.7323 65.92499 352.2144 71.01941 352.6965 75.46533 353.1786 80.20906 353.6607 86.25134 354.1429 92.62665 354.6250 98.18814 355.1071 102.8859 355.5892 106.9828 356.0713 110.9979 356.5534 114.4861 357.0356 116.7881 357.5177 117.6894 357.9998 117.3122 358.4819 115.7489 358.9640 112.9852 359.4461 108.9143 359.9283 102.8475 360.4104 95.78461 360.8925 88.51642 361.3746 81.10092 361.8567 73.70071 362.3388 65.90222 362.8210 58.18457 363.3031 51.45956 363.7852 46.26349 364.2673 41.93065 364.7494 38.19493 365.2315 35.05484 365.7137 32.39783 366.1958 29.99628 366.6779 28.16216 367.1600 27.24374 367.6421 28.58479 368.1242 29.49417 368.6064 29.29617 369.0885 27.92552 369.5706 26.58861 370.0527 24.89990 370.5348 23.53838 371.0169 23.00391 371.4991 24.12653 371.9812 24.63858 372.4633 23.99483 372.9454 22.65259 373.4275 22.29391 373.9096 23.43935 374.3918 24.66983 374.8739 25.31029 375.3560 25.25833 375.8381 25.19571 376.3202 25.27199 376.8023 25.13766 377.2845 24.16006 377.7666 22.21820 378.2487 20.09743 378.7308 18.07727 379.2129 16.10400 379.6950 13.96951 380.1772 11.64893 380.6593 9.212372 381.1414 6.546814 381.6235 3.724731 382.1056 1.250061 382.5877 0.7382510 383.0699 2.348969 383.5520 3.817413 384.0341 5.132416 384.5162 6.094666 384.9983 6.376862 385.4804 6.250549 385.9626 6.351257 386.4447 6.792969 386.9268 7.228790 387.4089 7.267487 387.8910 7.017670 388.3731 6.752014 388.8553 6.736877 389.3374 6.704346 389.8195 6.356598 390.3016 5.686707 390.7837 4.883209 391.2658 4.147675 391.7480 3.323517 392.2301 2.219238 392.7122 0.5309140 393.1943 1.101471 393.6764 2.277344 394.1585 3.138275 394.6407 4.060333 395.1228 5.016937 395.6049 6.227570 396.0870 7.869385 396.5691 10.06622 397.0512 12.28561 397.5334 14.39038 398.0155 16.47665 398.4976 18.63754 398.9797 20.48813 399.4618 22.88763 399.9439 26.33099 400.4261 30.80414 400.9082 34.50586 401.3903 36.90866 401.8724 39.03125 402.3545 41.47751 402.8366 44.09952 403.3188 47.33813 403.8009 51.61703 404.2830 56.35773 404.7651 60.01404 405.2472 62.24792 405.7293 64.23398 406.2115 66.36911 406.6936 68.62372 407.1757 71.36227 407.6578 74.88467 408.1399 78.10757 408.6220 79.64890 409.1042 79.54266 409.5863 79.25583 410.0684 79.13956 410.5505 79.11316 411.0326 79.32065 411.5147 79.73328 411.9969 79.39850 412.4790 77.15448 412.9611 73.69257 413.4432 70.86414 413.9253 69.12100 414.4074 67.15613 414.8896 63.17093 415.3717 57.85291 415.8538 52.82730 416.3359 49.34399 416.8180 46.22195 417.3001 42.35458 417.7823 37.70578 418.2644 33.24808 418.7465 29.03345 419.2286 25.55923 419.7107 23.31683 420.1928 22.58228 420.6750 22.67899 421.1571 23.31003 421.6392 24.51453 422.1213 26.44406 422.6034 29.39197 423.0855 32.77158 423.5677 36.46695 424.0498 40.58569 424.5319 44.28403 425.0140 46.84198 425.4961 49.35608 425.9782 53.00262 426.4604 58.06812 426.9425 63.89545 427.4246 70.51047 427.9067 77.89044 428.3888 85.32138 428.8709 92.41882 429.3531 100.2406 429.8352 109.4749 430.3173 120.0142 430.7994 131.7932 431.2815 144.9306 431.7636 159.0908 432.2458 173.5142 432.7279 188.1835 433.2100 203.1628 433.6921 218.1956 434.1742 233.6603 434.6563 250.8511 435.1385 270.0404 435.6206 289.4036 436.1027 308.0131 436.5848 325.6486 437.0669 341.9572 437.5490 357.3616 438.0312 370.2767 438.5133 379.8634 438.9954 385.8022 439.4775 387.2029 439.9596 382.9375 440.4417 374.3556 440.9239 362.4593 441.4060 347.3251 441.8881 329.2740 442.3702 306.6843 442.8523 282.3589 443.3344 258.7739 443.8166 235.8476 444.2987 214.5757 444.7808 195.0892 445.2629 177.4828 445.7450 161.8854 446.2271 148.3585 446.7093 137.1176 447.1914 128.4705 447.6735 122.8548 448.1556 118.5342 448.6377 115.3609 449.1198 113.6008 449.6020 113.6581 450.0841 116.0104 450.5662 119.1100 451.0483 122.4088 451.5304 126.2746 452.0125 132.7909 452.4947 142.9591 452.9768 152.8952 453.4589 160.0657 453.9410 164.4530 454.4231 170.5267 454.9052 178.9370 455.3874 187.5228 455.8695 193.0447 456.3516 196.0072 456.8337 199.9294 457.3158 206.2961 457.7979 214.0470 458.2801 221.7657 458.7622 229.3410 459.2443 236.2852 459.7264 241.2530 460.2085 245.7183 460.6906 251.7260 461.1728 259.8339 461.6549 268.2075 462.1370 275.6177 462.6191 282.3124 463.1012 288.4464 463.5833 294.5508 464.0655 299.6885 464.5476 303.8463 465.0297 306.8393 465.5118 307.4270 465.9939 305.8985 466.4760 301.3372 466.9582 293.1248 467.4403 279.7950 467.9224 265.1563 468.4045 249.3581 468.8866 232.3859 469.3687 213.8294 469.8509 193.4061 470.3330 172.3990 470.8151 150.7442 471.2972 128.6122 471.7793 107.6793 472.2614 87.60693 472.7436 69.14621 473.2257 52.72919 473.7078 38.30746 474.1899 25.90689 474.6720 15.58197 475.1541 6.887817 475.6363 0.8257750 476.1184 7.513031 476.6005 12.84955 477.0826 16.56512 477.5647 18.93518 478.0468 20.25348 478.5290 20.57385 479.0111 20.37808 479.4932 20.14191 479.9753 19.52109 480.4574 18.13138 480.9395 15.91156 481.4217 12.85056 481.9038 8.304901 482.3859 3.119690 482.8680 1.391479 483.3501 4.040283 483.8322 6.672546 484.3144 10.36334 484.7965 14.94171 485.2786 18.40485 485.7607 20.70526 486.2428 21.52936 486.7249 20.61578 487.2071 17.02130 487.6892 13.66614 488.1713 10.38367 488.6534 7.468323 489.1355 5.346375 489.6176 4.154785 490.0998 3.363708 490.5819 2.724121 491.0640 2.407166 491.5461 3.324219 492.0282 5.577637 492.5103 8.423157 492.9925 10.95380 493.4746 13.53723 493.9567 17.83624 494.4388 24.14496 494.9209 31.58032 495.4030 39.98615 495.8852 48.79358 496.3673 56.82001 496.8494 63.04541 497.3315 68.71552 497.8136 75.03021 498.2957 81.86426 498.7779 88.42224 499.2600 94.43549 499.7421 100.0203 500.2242 105.4453 500.7063 111.0443 501.1884 115.4169 501.6706 117.0906 502.1527 117.7904 502.6348 119.2097 503.1169 122.9735 503.5990 125.7888 504.0811 126.9621 504.5633 126.8886 505.0454 126.9630 505.5275 126.8795 506.0096 127.4644 506.4917 129.2815 506.9738 132.5143 507.4560 134.9759 507.9381 136.5914 508.4202 137.6287 508.9023 138.0881 509.3844 138.0255 509.8665 138.5916 510.3487 140.3143 510.8308 142.1844 511.3129 142.3384 511.7950 141.0598 512.2772 139.6586 512.7593 138.9774 513.2414 138.4761 513.7235 137.4021 514.2056 135.7668 514.6877 134.1815 515.1699 133.4489 515.6520 132.7241 516.1341 131.1240 516.6162 127.8538 517.0983 124.8578 517.5804 122.6526 518.0626 121.1254 518.5447 120.0948 519.0268 119.6703 519.5089 119.5870 519.9910 119.5426 520.4731 119.6021 520.9553 120.9512 521.4374 124.0300 521.9195 127.7118 522.4016 131.3001 522.8837 134.5657 523.3658 138.7578 523.8480 143.8823 524.3301 149.9944 524.8122 157.4479 525.2943 166.1296 525.7764 174.6873 526.2585 182.7883 526.7407 190.5296 527.2228 198.3904 527.7049 206.3106 528.1870 213.6722 528.6691 219.7650 529.1512 225.3703 529.6334 231.6893 530.1155 238.8997 530.5976 245.3069 531.0797 249.8265 531.5618 253.1501 532.0439 255.9526 532.5261 259.1462 533.0082 260.7961 533.4903 259.8784 533.9724 256.8779 534.4545 253.1883 534.9366 249.5531 535.4188 244.7443 535.9009 238.4134 536.3830 230.6375 536.8651 222.4794 537.3472 214.1025 537.8293 205.1202 538.3115 195.0038 538.7936 183.6724 539.2757 173.5331 539.7578 164.7803 540.2399 157.4191 540.7220 151.4780 541.2042 146.7673 541.6863 142.5158 542.1684 138.1290 542.6505 134.4477 543.1326 133.0706 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