#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:33:39 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1145 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100053.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_2100053 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 R050126 _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 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 R050126.rod _rod_data_source.block 3500000 _rod_database.code 2100053 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 134.5977 0.0000000E+00 135.0798 1.988556 135.5619 2.868774 136.0440 1.397491 136.5262 0.3369750 137.0083 0.9735410 137.4904 8.1940003E-02 137.9725 1.492249 138.4546 3.096985 138.9367 4.474884 139.4189 6.087189 139.9010 8.847321 140.3831 13.03162 140.8652 17.86572 141.3473 22.66586 141.8294 28.12088 142.3116 34.96863 142.7937 43.64301 143.2758 53.71573 143.7579 63.75372 144.2400 74.00186 144.7221 83.81998 145.2043 93.32300 145.6864 102.3295 146.1685 110.5158 146.6506 117.7804 147.1327 124.0883 147.6148 128.9062 148.0970 131.8396 148.5791 133.8932 149.0612 134.8464 149.5433 135.0331 150.0254 135.9641 150.5075 139.1165 150.9896 144.2859 151.4718 148.2190 151.9539 149.5428 152.4360 150.3932 152.9181 152.6330 153.4002 156.3751 153.8823 161.3113 154.3645 167.8273 154.8466 175.4155 155.3287 182.9796 155.8108 190.1109 156.2929 196.9981 156.7750 204.1498 157.2572 211.8071 157.7393 219.3582 158.2214 226.1971 158.7035 232.6176 159.1856 239.6139 159.6677 247.7886 160.1499 256.0388 160.6320 266.4305 161.1141 279.6324 161.5962 294.5683 162.0783 311.1663 162.5604 329.3404 163.0426 348.8947 163.5247 369.9198 164.0068 392.5751 164.4889 415.0464 164.9710 439.0063 165.4531 461.4839 165.9353 480.1812 166.4174 495.4095 166.8995 509.6807 167.3816 525.2799 167.8637 539.7235 168.3458 563.8784 168.8280 596.4993 169.3101 637.8580 169.7922 691.1299 170.2743 756.0607 170.7564 825.6682 171.2385 892.8931 171.7207 967.4816 172.2028 1011.512 172.6849 1021.440 173.1670 1000.548 173.6491 947.2775 174.1312 858.5585 174.6133 749.9366 175.0955 643.6985 175.5776 536.8083 176.0597 441.1816 176.5418 360.5080 177.0239 293.5582 177.5060 236.8115 177.9882 190.3878 178.4703 153.1055 178.9524 122.2434 179.4345 97.76990 179.9166 77.01059 180.3987 58.60388 180.8809 42.56213 181.3630 29.81564 181.8451 22.43976 182.3272 17.17963 182.8093 10.71863 183.2914 2.736572 183.7736 4.476074 184.2557 8.520233 184.7378 9.090240 185.2199 8.925598 185.7020 8.368744 186.1841 7.372162 186.6663 5.731689 187.1484 3.597443 187.6305 1.096008 188.1126 1.771820 188.5947 5.050873 189.0768 8.518707 189.5590 12.42923 190.0411 16.31485 190.5232 19.87692 191.0053 24.40201 191.4874 29.96463 191.9695 36.72379 192.4517 42.28494 192.9338 48.03613 193.4159 53.74948 193.8980 59.41626 194.3801 65.22281 194.8622 71.67325 195.3443 78.79178 195.8265 86.57477 196.3086 96.96619 196.7907 105.7314 197.2728 111.5556 197.7549 116.1584 198.2370 121.7522 198.7192 129.2920 199.2013 137.6994 199.6834 143.8768 200.1655 145.3559 200.6476 147.8239 201.1297 152.8253 201.6119 159.4864 202.0940 166.1409 202.5761 171.8353 203.0582 177.6043 203.5403 186.3789 204.0224 198.5799 204.5046 211.9307 204.9867 226.2523 205.4688 241.1234 205.9509 256.1722 206.4330 272.4970 206.9151 287.0013 207.3973 294.9398 207.8794 296.7672 208.3615 292.1708 208.8436 278.9818 209.3257 258.3008 209.8078 235.8667 210.2900 212.2719 210.7721 189.3011 211.2542 168.8076 211.7363 150.9299 212.2184 135.3103 212.7005 121.8420 213.1827 110.5056 213.6648 101.1017 214.1469 93.08707 214.6290 87.59659 215.1111 85.89557 215.5932 88.31534 216.0754 92.92108 216.5575 97.83713 217.0396 102.9530 217.5217 108.9386 218.0038 117.9474 218.4859 126.6897 218.9680 133.4462 219.4502 137.8173 219.9323 139.7091 220.4144 138.6223 220.8965 133.7886 221.3786 128.4125 221.8607 121.6319 222.3429 115.3267 222.8250 110.8122 223.3071 108.3251 223.7892 107.0934 224.2713 105.8458 224.7534 103.8864 225.2356 103.7127 225.7177 105.3165 226.1998 108.4668 226.6819 113.2756 227.1640 119.6494 227.6461 127.1590 228.1283 135.3038 228.6104 145.4030 229.0925 153.5098 229.5746 160.5425 230.0567 165.3868 230.5388 167.5922 231.0210 166.9127 231.5031 163.0305 231.9852 155.3301 232.4673 142.8137 232.9494 127.6843 233.4315 107.4003 233.9137 86.39316 234.3958 67.51657 234.8779 51.60559 235.3600 38.21478 235.8421 26.72522 236.3242 17.27609 236.8064 10.20059 237.2885 6.217682 237.7706 4.067596 238.2527 2.550446 238.7348 1.445953 239.2169 1.595367 239.6991 4.199554 240.1812 10.06308 240.6633 16.15454 241.1454 23.32202 241.6275 30.04138 242.1096 35.24408 242.5918 38.83966 243.0739 40.89093 243.5560 41.50427 244.0381 40.69904 244.5202 37.25293 245.0023 29.79132 245.4845 20.27130 245.9666 10.01129 246.4487 0.9200740 246.9308 10.98795 247.4129 18.64951 247.8950 24.03345 248.3772 27.83984 248.8593 30.71451 249.3414 31.80453 249.8235 29.99094 250.3056 25.10492 250.7877 18.01599 251.2699 7.930969 251.7520 4.021362 252.2341 14.34265 252.7162 23.19534 253.1983 29.61163 253.6804 31.79239 254.1626 29.32886 254.6447 24.82407 255.1268 18.63718 255.6089 11.74731 256.0910 5.804535 256.5731 0.4064030 257.0552 3.295715 257.5374 3.315643 258.0195 0.8483280 258.5016 6.131592 258.9837 11.12738 259.4658 16.21420 259.9479 21.92593 260.4301 28.52490 260.9122 35.63675 261.3943 42.65463 261.8764 49.47125 262.3585 56.86340 262.8406 64.67099 263.3228 73.44403 263.8049 84.00845 264.2870 96.78802 264.7691 110.7536 265.2512 124.4627 265.7333 137.8243 266.2155 151.6255 266.6976 166.1515 267.1797 181.2909 267.6618 197.0575 268.1439 213.4171 268.6260 230.4022 269.1082 248.0363 269.5903 266.3742 270.0724 285.3145 270.5545 303.0407 271.0366 322.5822 271.5187 345.8668 272.0009 373.2095 272.4830 403.7343 272.9651 436.1087 273.4472 469.7289 273.9293 508.6893 274.4114 555.7973 274.8936 607.0941 275.3757 663.7615 275.8578 724.2562 276.3399 783.8455 276.8220 840.9945 277.3041 897.4429 277.7863 937.1127 278.2684 958.2853 278.7505 961.6695 279.2326 944.2222 279.7147 907.7357 280.1968 856.5527 280.6790 791.8803 281.1611 712.9739 281.6432 637.2211 282.1253 563.1410 282.6074 493.8119 283.0895 429.5073 283.5717 370.5969 284.0538 318.3987 284.5359 274.1609 285.0180 237.4868 285.5001 203.8154 285.9822 173.9927 286.4644 146.9199 286.9465 122.7966 287.4286 101.1753 287.9107 81.42151 288.3928 62.96942 288.8749 46.25885 289.3571 33.34280 289.8392 26.65112 290.3213 21.00558 290.8034 15.41565 291.2855 10.38571 291.7676 6.396362 292.2498 3.673553 292.7319 2.369873 293.2140 2.937592 293.6961 6.201324 294.1782 10.28397 294.6603 15.55667 295.1425 21.17752 295.6246 26.46542 296.1067 31.16513 296.5888 35.41580 297.0709 39.53049 297.5530 43.62329 298.0351 47.40604 298.5172 50.29156 298.9994 53.31653 299.4815 57.15295 299.9636 61.94437 300.4457 67.48660 300.9278 73.66907 301.4099 80.85843 301.8921 87.49957 302.3742 92.00592 302.8563 97.46408 303.3384 105.6693 303.8205 116.4801 304.3026 128.3679 304.7848 139.5634 305.2669 150.0718 305.7490 161.9211 306.2311 174.3606 306.7132 188.9673 307.1953 206.4468 307.6775 226.8657 308.1596 249.7946 308.6417 274.8754 309.1238 302.3796 309.6059 333.6930 310.0880 369.9828 310.5702 408.2139 311.0523 447.9763 311.5344 489.2189 312.0165 533.2393 312.4986 580.9457 312.9807 629.7280 313.4629 672.5942 313.9450 710.7538 314.4271 739.5300 314.9092 760.3731 315.3913 771.1898 315.8734 769.2905 316.3556 753.8236 316.8377 727.1494 317.3198 692.7035 317.8019 644.1060 318.2840 598.8973 318.7661 555.9949 319.2483 516.6320 319.7304 481.8409 320.2125 451.4663 320.6946 424.3699 321.1767 399.6372 321.6588 377.6940 322.1410 356.8688 322.6231 336.6346 323.1052 317.7075 323.5873 300.7872 324.0694 285.4910 324.5515 271.0472 325.0337 256.6832 325.5158 242.4542 325.9979 228.9072 326.4800 215.6180 326.9621 203.5604 327.4442 193.6604 327.9264 185.1489 328.4085 176.6607 328.8906 167.3324 329.3727 157.7972 329.8548 150.7309 330.3369 147.8881 330.8191 145.5830 331.3012 143.4634 331.7833 141.6791 332.2654 140.3799 332.7475 139.6310 333.2296 139.4095 333.7118 139.7840 334.1939 141.4729 334.6760 142.3417 335.1581 141.3405 335.6402 140.3550 336.1223 141.1112 336.6045 143.5802 337.0866 146.0265 337.5687 146.3785 338.0508 144.1261 338.5329 142.1801 339.0150 140.9639 339.4972 139.6547 339.9793 137.6984 340.4614 135.3497 340.9435 133.2317 341.4256 131.7998 341.9077 131.0456 342.3898 130.8716 342.8719 131.9766 343.3541 132.8894 343.8362 132.4241 344.3183 131.8297 344.8004 132.7653 345.2825 136.0526 345.7646 141.2399 346.2468 147.1850 346.7289 153.8080 347.2110 161.4593 347.6931 170.1028 348.1752 179.6102 348.6573 189.7173 349.1395 200.4339 349.6216 212.1907 350.1037 225.6481 350.5858 240.7958 351.0679 257.4230 351.5500 275.5484 352.0322 295.0365 352.5143 316.0209 352.9964 338.3968 353.4785 362.1144 353.9606 387.2168 354.4427 413.6447 354.9249 441.3138 355.4070 472.9322 355.8891 502.1228 356.3712 527.8829 356.8533 549.8578 357.3354 568.1589 357.8176 583.4497 358.2997 594.0164 358.7818 595.5470 359.2639 587.2271 359.7460 571.4241 360.2281 546.8585 360.7103 516.7752 361.1924 482.6070 361.6745 444.6660 362.1566 405.0744 362.6387 365.6199 363.1208 325.8758 363.6030 289.4462 364.0851 257.2592 364.5672 228.3918 365.0493 202.6598 365.5314 179.8994 366.0135 159.1301 366.4957 139.5365 366.9778 121.4301 367.4599 106.3119 367.9420 95.22458 368.4241 85.46069 368.9063 75.87912 369.3884 66.39157 369.8705 56.68982 370.3526 46.30475 370.8347 36.08453 371.3168 27.26343 371.7990 19.94772 372.2811 13.15598 372.7632 6.192322 373.2453 0.2325440 373.7274 5.262909 374.2095 8.765625 374.6917 11.18365 375.1738 12.63763 375.6559 13.21564 376.1380 13.48300 376.6201 13.87537 377.1022 13.43735 377.5844 10.68466 378.0665 5.912506 378.5486 1.504089 379.0307 1.641235 379.5128 3.914459 379.9949 5.742279 380.4771 7.123810 380.9592 8.444580 381.4413 9.753326 381.9234 11.25107 382.4055 13.54797 382.8876 17.46329 383.3698 21.46182 383.8519 24.69720 384.3340 27.18539 384.8161 28.91159 385.2982 29.65576 385.7803 29.99551 386.2624 31.13306 386.7445 33.03665 387.2267 35.62131 387.7088 39.11575 388.1909 43.18121 388.6730 47.09540 389.1551 50.73157 389.6372 55.30820 390.1194 62.39749 390.6015 72.51480 391.0836 81.48648 391.5657 88.00705 392.0478 94.50409 392.5299 102.1657 393.0121 111.0722 393.4942 121.0393 393.9763 131.9690 394.4584 143.8142 394.9405 156.7603 395.4226 172.1566 395.9048 186.8756 396.3869 199.5656 396.8690 211.7360 397.3511 225.2839 397.8332 240.7723 398.3153 257.6844 398.7975 275.0128 399.2796 292.5645 399.7617 311.6199 400.2438 333.3357 400.7259 355.1350 401.2080 375.3178 401.6902 394.1418 402.1723 412.7370 402.6544 432.0213 403.1365 451.9387 403.6186 471.7242 404.1007 491.6860 404.5829 510.9748 405.0650 529.9130 405.5471 547.7465 406.0292 563.5065 406.5113 576.8858 406.9934 588.6088 407.4756 600.3871 407.9577 613.2446 408.4398 622.7778 408.9219 627.0638 409.4040 628.9868 409.8861 629.9024 410.3683 629.9830 410.8504 628.8090 411.3325 626.0699 411.8146 621.7098 412.2967 615.6367 412.7788 607.4473 413.2610 598.0952 413.7431 588.3716 414.2252 577.7953 414.7073 565.4951 415.1894 550.8597 415.6715 534.9464 416.1537 518.8118 416.6358 502.3823 417.1179 486.3440 417.6000 471.0362 418.0821 456.0512 418.5642 440.5368 419.0464 424.4622 419.5285 409.2432 420.0106 395.9356 420.4927 383.9926 420.9748 372.2328 421.4569 360.3831 421.9391 349.3115 422.4212 340.3622 422.9033 332.7173 423.3854 323.6958 423.8675 311.6809 424.3496 299.5043 424.8318 289.4384 425.3139 280.9250 425.7960 272.1340 426.2781 262.5049 426.7602 251.9297 427.2423 239.8258 427.7245 225.5864 428.2066 212.1797 428.6887 200.1401 429.1708 189.2018 429.6529 179.3123 430.1350 170.4048 430.6172 161.8562 431.0992 152.9606 431.5814 143.5837 432.0635 135.0957 432.5456 127.5238 433.0277 120.7636 433.5098 114.9866 433.9919 109.9824 434.4741 105.3072 434.9562 100.8159 435.4383 96.95123 435.9204 94.54343 436.4025 94.79108 436.8846 93.99268 437.3668 91.56064 437.8489 88.58911 438.3310 85.64285 438.8131 82.77908 439.2952 79.89389 439.7773 77.00967 440.2595 74.05020 440.7416 70.11035 441.2237 64.67456 441.7058 58.89951 442.1879 53.11914 442.6700 47.21439 443.1522 40.78238 443.6343 33.65439 444.1164 26.79337 444.5985 21.66809 445.0806 18.47983 445.5627 14.60040 446.0449 8.477417 446.5270 2.952728 447.0091 3.9703000E-02 447.4912 0.8837280 447.9733 1.224701 448.4554 1.720367 448.9376 2.294861 449.4197 2.758636 449.9018 3.077271 450.3839 3.602295 450.8660 4.851746 451.3481 6.214172 451.8303 6.562378 452.3124 5.488861 452.7945 4.496643 453.2766 4.494568 453.7587 5.110565 454.2408 5.481567 454.7230 5.374390 455.2051 5.456390 455.6872 6.450439 456.1693 8.437836 456.6514 10.46585 457.1335 13.28168 457.6157 15.43115 458.0978 15.64923 458.5799 14.50986 459.0620 13.47354 459.5441 13.23672 460.0262 13.58450 460.5084 14.05719 460.9905 15.06161 461.4726 15.51947 461.9547 15.48907 462.4368 14.88516 462.9189 13.19431 463.4011 10.70956 463.8832 8.613861 464.3653 8.007629 464.8474 8.780396 465.3295 9.179779 465.8116 9.472137 466.2938 8.954865 466.7759 6.421783 467.2580 3.566101 467.7401 2.347290 468.2222 3.385712 468.7043 5.330353 469.1865 6.475525 469.6686 6.756256 470.1507 7.129242 470.6328 7.603882 471.1149 8.290466 471.5970 9.430206 472.0792 10.81973 472.5613 11.95566 473.0434 12.75119 473.5255 13.04990 474.0076 12.50699 474.4897 11.10690 474.9719 9.543518 475.4540 8.499847 475.9361 6.980988 476.4182 3.430176 476.9003 2.426178 477.3824 8.210327 477.8645 12.57816 478.3466 16.60583 478.8288 21.35168 479.3109 27.01468 479.7930 34.23428 480.2751 43.95160 480.7572 55.70929 481.2393 66.36972 481.7215 75.42188 482.2036 84.03583 482.6857 91.79346 483.1678 99.60632 483.6499 109.4001 484.1320 121.5172 484.6142 133.5475 485.0963 142.1401 485.5784 146.2946 486.0605 151.6768 486.5426 160.6821 487.0247 168.3696 487.5069 172.0209 487.9890 173.2233 488.4711 174.7445 488.9532 177.8954 489.4353 182.3342 489.9174 187.4160 490.3996 193.2422 490.8817 199.2501 491.3638 204.3630 491.8459 210.4901 492.3280 218.9097 492.8102 229.4373 493.2923 240.9229 493.7744 252.6590 494.2565 265.7139 494.7386 278.5701 495.2207 293.7878 495.7029 309.4044 496.1850 325.2027 496.6671 340.9932 497.1492 356.7499 497.6313 372.5764 498.1134 387.7484 498.5956 401.8593 499.0777 415.1243 499.5598 427.7018 500.0419 439.6199 500.5240 451.6012 501.0061 464.6156 501.4883 478.2800 501.9704 488.5342 502.4525 493.9691 502.9346 498.0406 503.4167 500.9542 503.8988 503.2318 504.3810 505.8026 504.8631 508.9967 505.3452 512.0101 505.8273 513.4111 506.3094 512.4808 506.7915 513.6318 507.2737 519.5455 507.7558 524.7297 508.2379 526.4373 508.7200 526.3823 509.2021 527.6132 509.6842 531.6402 510.1664 537.0357 510.6485 541.0500 511.1306 543.2311 511.6127 546.5192 512.0948 552.5067 512.5769 558.5827 513.0590 562.5392 513.5411 564.9066 514.0233 567.8016 514.5054 573.2432 514.9875 578.9092 515.4696 580.9611 515.9517 579.7328 516.4338 579.5327 516.9160 582.1070 517.3981 586.3783 517.8802 590.6985 518.3623 594.8787 518.8444 599.7909 519.3265 605.4952 519.8087 612.1862 520.2908 620.0335 520.7729 629.1340 521.2550 639.6810 521.7371 651.7899 522.2192 665.2219 522.7014 679.3005 523.1835 692.7690 523.6656 708.7988 524.1477 729.5062 524.6298 751.5196 525.1119 771.7443 525.5941 790.3159 526.0762 809.6137 526.5583 832.0701 527.0404 857.2366 527.5225 882.0865 528.0046 906.8051 528.4868 930.9912 528.9689 955.3970 529.4510 978.6805 529.9331 998.8301 530.4152 1015.527 530.8973 1031.939 531.3795 1052.635 531.8616 1074.874 532.3437 1089.922 532.8258 1096.361 533.3079 1099.437 533.7900 1102.689 534.2722 1104.916 534.7543 1103.101 535.2364 1096.554 535.7185 1086.945 536.2006 1074.987 536.6827 1060.341 537.1649 1042.308 537.6470 1020.766 538.1291 996.9395 538.6112 971.8279 539.0933 945.4385 539.5754 917.3783 540.0576 884.4305 540.5397 853.9150 541.0218 827.2113 541.5039 803.6901 541.9860 783.3077 542.4681 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