#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:52:20 +0300 (Thu, 07 Jun 2018) $ #$Revision: 978 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100042.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_2100042 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 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 R050126.rod _rod_data_source.block 3500000 _rod_database.code 2100042 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 152.6447 0.0000000E+00 153.1268 2.333252 153.6089 0.6421810 154.0910 1.5594000E-02 154.5732 4.868164 155.0553 11.54120 155.5374 19.19824 156.0195 27.83020 156.5016 36.54453 156.9837 45.02225 157.4659 53.56244 157.9480 62.54684 158.4301 71.62524 158.9122 81.09058 159.3943 90.83133 159.8764 99.85242 160.3586 110.7564 160.8407 124.7488 161.3228 141.7025 161.8049 160.6529 162.2870 180.5002 162.7691 201.9529 163.2513 225.7104 163.7334 253.0654 164.2155 281.2969 164.6976 310.2727 165.1797 339.5430 165.6618 367.3882 166.1440 393.4959 166.6261 417.3887 167.1082 438.3545 167.5903 453.4467 168.0724 469.7318 168.5545 490.2894 169.0367 514.5322 169.5188 546.1778 170.0009 586.9640 170.4830 635.4324 170.9651 691.2997 171.4472 761.4820 171.9293 829.9261 172.4115 892.3826 172.8936 947.6389 173.3757 976.8832 173.8578 963.7272 174.3399 916.1458 174.8220 845.5781 175.3042 738.7697 175.7863 621.2062 176.2684 515.8903 176.7505 422.7666 177.2326 341.8442 177.7147 275.9941 178.1969 222.6718 178.6790 177.9737 179.1611 142.3798 179.6432 113.7669 180.1253 89.59482 180.6074 70.04166 181.0896 53.89023 181.5717 40.87067 182.0538 30.63318 182.5359 21.55307 183.0180 12.82678 183.5001 4.937408 183.9823 0.7565920 184.4644 4.086121 184.9465 6.043121 185.4286 7.527618 185.9107 8.534332 186.3928 8.957214 186.8750 8.347351 187.3571 7.094452 187.8392 6.669220 188.3213 7.321625 188.8034 7.797546 189.2855 6.172668 189.7677 2.631805 190.2498 1.077789 190.7319 3.725159 191.2140 5.681183 191.6961 9.185303 192.1782 14.56921 192.6604 20.56332 193.1425 24.77280 193.6246 27.19797 194.1067 30.45309 194.5888 36.30414 195.0709 44.42575 195.5531 51.81647 196.0352 58.43005 196.5173 64.41049 196.9994 69.90454 197.4815 74.86893 197.9636 79.73425 198.4458 85.00284 198.9279 90.67685 199.4100 95.24786 199.8921 98.48618 200.3742 100.9711 200.8563 103.6426 201.3385 106.5372 201.8206 109.7397 202.3027 113.3378 202.7848 117.4544 203.2669 121.0865 203.7490 123.7344 204.2311 126.5008 204.7133 132.0248 205.1954 142.5150 205.6775 155.9379 206.1596 171.1661 206.6417 187.5683 207.1238 200.7273 207.6060 210.9476 208.0881 218.3612 208.5702 221.8148 209.0523 221.1934 209.5344 217.0932 210.0165 209.3160 210.4987 197.6807 210.9808 184.9729 211.4629 170.5311 211.9450 155.7167 212.4271 143.6743 212.9092 134.6925 213.3914 127.7153 213.8735 122.2231 214.3556 118.1824 214.8377 115.9022 215.3198 115.3760 215.8019 116.6408 216.2841 119.8563 216.7662 125.2475 217.2483 132.1203 217.7304 140.5963 218.2125 151.5333 218.6946 161.1713 219.1768 169.7076 219.6589 176.7512 220.1410 181.8813 220.6231 185.5202 221.1052 186.4720 221.5873 183.7761 222.0695 176.0474 222.5516 168.5888 223.0337 161.2168 223.5158 154.2597 223.9979 147.9390 224.4800 141.6052 224.9622 137.1213 225.4443 135.5289 225.9264 137.7161 226.4085 140.4577 226.8906 143.6805 227.3727 147.4694 227.8549 152.2837 228.3370 158.3991 228.8191 165.0250 229.3012 172.1511 229.7833 180.4642 230.2654 187.4742 230.7476 193.7219 231.2297 198.4238 231.7118 199.9052 232.1939 198.3885 232.6760 193.3275 233.1581 183.9315 233.6402 168.4457 234.1224 153.4721 234.6045 138.5004 235.0866 124.0697 235.5687 111.2728 236.0508 99.52832 236.5329 90.18921 237.0151 84.09296 237.4972 82.12808 237.9793 80.74811 238.4614 79.78220 238.9435 79.46704 239.4256 80.18118 239.9078 81.56015 240.3899 84.51099 240.8720 89.77563 241.3541 98.43561 241.8362 105.2533 242.3183 110.2218 242.8005 113.5997 243.2826 115.9595 243.7647 118.3529 244.2468 118.0721 244.7289 113.9904 245.2110 105.3568 245.6932 96.20074 246.1753 86.80170 246.6574 76.59769 247.1395 64.29791 247.6216 47.54620 248.1037 33.32135 248.5859 23.79849 249.0680 19.68240 249.5501 16.27155 250.0322 12.65088 250.5143 10.41382 250.9964 11.99091 251.4786 19.11420 251.9607 26.94687 252.4428 34.83224 252.9249 42.98471 253.4070 49.04938 253.8891 54.17172 254.3713 56.14966 254.8534 51.75903 255.3355 38.21524 255.8176 23.97351 256.2997 10.24033 256.7818 2.969757 257.2639 13.68878 257.7461 21.78702 258.2282 27.57114 258.7103 31.27335 259.1924 32.87726 259.6745 32.46515 260.1566 29.75067 260.6388 24.74902 261.1209 19.43454 261.6030 13.79987 262.0851 7.781342 262.5672 1.372864 263.0493 5.559204 263.5315 12.64178 264.0136 19.63913 264.4957 26.63239 264.9778 34.88312 265.4599 44.84485 265.9420 55.18881 266.4242 64.42865 266.9063 71.89984 267.3884 80.89932 267.8705 92.38776 268.3526 105.7201 268.8347 117.8008 269.3169 127.9380 269.7990 138.0948 270.2811 149.7238 270.7632 162.9442 271.2453 176.6646 271.7274 190.5638 272.2096 205.0342 272.6917 221.7967 273.1738 240.8612 273.6559 262.6747 274.1380 287.4128 274.6201 315.3102 275.1023 346.1789 275.5844 380.3125 276.0665 416.9763 276.5486 457.2626 277.0307 502.3392 277.5128 545.3535 277.9950 585.0454 278.4771 622.1395 278.9592 646.4138 279.4413 657.8873 279.9234 656.2475 280.4055 639.3199 280.8877 605.9871 281.3698 565.6700 281.8519 520.3341 282.3340 470.0205 282.8161 422.4730 283.2982 377.5412 283.7804 335.5829 284.2625 297.7613 284.7446 263.9087 285.2267 233.4745 285.7088 206.6767 286.1909 183.2714 286.6731 161.5483 287.1552 141.4613 287.6373 123.1691 288.1194 107.4725 288.6015 94.20422 289.0836 81.78839 289.5658 69.49646 290.0479 57.69427 290.5300 47.51459 291.0121 39.02246 291.4942 32.35648 291.9763 28.02374 292.4585 25.85791 292.9406 24.67886 293.4227 24.33624 293.9048 24.68274 294.3869 25.47675 294.8690 26.72202 295.3512 28.26746 295.8333 29.71637 296.3154 31.31711 296.7975 34.21536 297.2796 39.27081 297.7617 44.74826 298.2439 47.57541 298.7260 47.99530 299.2081 48.13141 299.6902 48.94781 300.1723 50.56641 300.6544 53.48154 301.1366 58.01392 301.6187 63.12308 302.1008 67.46964 302.5829 71.25287 303.0650 75.39313 303.5471 79.98889 304.0293 85.36542 304.5114 92.05228 304.9935 100.2352 305.4756 109.2871 305.9577 118.2076 306.4398 127.5935 306.9220 138.8501 307.4041 152.7764 307.8862 168.8368 308.3683 186.9969 308.8504 207.1081 309.3326 229.1917 309.8147 252.9781 310.2968 278.8008 310.7789 305.9706 311.2610 335.9803 311.7431 367.5977 312.2252 400.8637 312.7073 435.6256 313.1895 469.9651 313.6716 504.4615 314.1537 537.3907 314.6358 566.4467 315.1179 593.5223 315.6000 613.2666 316.0822 623.4158 316.5643 624.2449 317.0464 616.5004 317.5285 596.3640 318.0106 570.5891 318.4927 543.5681 318.9749 514.2917 319.4570 486.7827 319.9391 462.4770 320.4212 441.0339 320.9033 420.9041 321.3854 401.6197 321.8676 383.4167 322.3497 366.5555 322.8318 351.4171 323.3139 336.7299 323.7960 322.8185 324.2781 309.1072 324.7603 294.5507 325.2424 277.7539 325.7245 261.2784 326.2066 245.8120 326.6887 231.4380 327.1708 217.8423 327.6530 204.8583 328.1351 192.7520 328.6172 181.6080 329.0993 171.5287 329.5814 162.3215 330.0635 153.8002 330.5457 145.9764 331.0278 139.3877 331.5099 134.5645 331.9920 130.5128 332.4741 126.6782 332.9562 122.6910 333.4384 119.4811 333.9205 117.5465 334.4026 116.4478 334.8847 114.3903 335.3668 110.5235 335.8489 106.9159 336.3311 104.5732 336.8132 103.8145 337.2953 103.3848 337.7774 103.4431 338.2595 103.7045 338.7416 103.5783 339.2238 102.8827 339.7059 102.3209 340.1880 102.1020 340.6701 102.2247 341.1522 102.7458 341.6343 103.6208 342.1165 105.0080 342.5986 107.3310 343.0807 110.7273 343.5628 113.8079 344.0449 115.8801 344.5270 117.4151 345.0092 120.5681 345.4913 125.4458 345.9734 131.3681 346.4555 137.7759 346.9376 144.6797 347.4197 152.6958 347.9019 161.9260 348.3840 172.2112 348.8661 183.4910 349.3482 195.7481 349.8303 209.3052 350.3124 224.7313 350.7946 241.6838 351.2767 259.1771 351.7588 277.1731 352.2409 296.4036 352.7230 317.9179 353.2051 341.5258 353.6873 367.1630 354.1694 395.7321 354.6515 425.6736 355.1336 455.3156 355.6157 485.0047 356.0978 513.3513 356.5800 540.7383 357.0621 566.1785 357.5442 588.3306 358.0263 609.4136 358.5084 624.5098 358.9905 630.0807 359.4727 626.4600 359.9548 615.7120 360.4369 598.7983 360.9190 575.4637 361.4011 544.8038 361.8832 503.6604 362.3654 460.9382 362.8475 418.8544 363.3296 378.0258 363.8117 339.5915 364.2938 304.2842 364.7759 271.6611 365.2581 241.5409 365.7402 213.8170 366.2223 188.9752 366.7044 167.2772 367.1865 148.5225 367.6686 132.0949 368.1508 119.7479 368.6329 108.0572 369.1150 96.14178 369.5971 83.97058 370.0792 73.14569 370.5613 65.16302 371.0435 57.51996 371.5256 48.66714 372.0077 37.00067 372.4898 26.53864 372.9719 17.24911 373.4540 9.198334 373.9361 2.545990 374.4182 2.718872 374.9004 6.443542 375.3825 8.274933 375.8646 7.681641 376.3467 7.505463 376.8288 8.016602 377.3109 8.625244 377.7931 8.501801 378.2752 7.584900 378.7573 6.209381 379.2394 4.295532 379.7215 1.969879 380.2036 0.1097720 380.6858 1.163971 381.1679 2.408203 381.6500 4.213745 382.1321 6.534943 382.6142 8.626007 383.0963 10.42465 383.5785 11.85999 384.0606 12.93207 384.5427 13.60822 385.0248 13.61340 385.5069 12.16016 385.9890 10.00110 386.4712 8.838440 386.9533 8.848816 387.4354 9.809082 387.9175 11.75061 388.3996 14.48166 388.8817 17.56946 389.3639 20.72696 389.8460 24.25830 390.3281 28.20630 390.8102 32.49527 391.2923 37.64581 391.7744 44.34311 392.2566 51.94089 392.7387 59.78125 393.2208 67.34930 393.7029 75.56653 394.1850 85.02957 394.6671 95.59317 395.1493 106.8190 395.6314 119.1165 396.1135 131.4114 396.5956 142.9926 397.0777 153.4689 397.5598 165.1223 398.0420 178.7709 398.5241 193.8167 399.0062 209.5148 399.4883 226.5581 399.9704 243.4124 400.4525 259.2497 400.9347 274.2130 401.4168 290.4102 401.8989 308.5968 402.3810 327.2680 402.8631 345.6384 403.3452 364.0559 403.8274 381.4964 404.3095 397.4308 404.7916 412.4314 405.2737 427.8029 405.7558 444.0967 406.2379 459.4387 406.7201 473.3488 407.2022 485.8464 407.6843 497.2745 408.1664 507.7423 408.6485 516.6752 409.1306 523.0546 409.6128 526.9211 410.0949 529.6427 410.5770 531.4988 411.0591 532.4911 411.5412 532.8004 412.0233 532.4321 412.5055 530.6700 412.9876 526.8920 413.4697 521.3368 413.9518 514.6041 414.4339 506.7909 414.9160 497.8537 415.3982 487.6575 415.8803 476.3831 416.3624 463.9835 416.8445 449.4438 417.3266 434.4044 417.8087 420.0112 418.2909 406.4070 418.7730 393.5132 419.2551 382.0931 419.7372 371.1729 420.2193 359.8615 420.7014 347.2268 421.1836 335.2588 421.6657 325.1399 422.1478 316.4553 422.6299 308.0417 423.1120 299.5800 423.5941 291.3527 424.0763 283.7308 424.5584 276.7707 425.0405 269.7842 425.5226 263.4715 426.0047 256.7101 426.4868 248.4488 426.9690 237.5600 427.4511 226.6719 427.9332 216.2954 428.4153 206.3221 428.8974 196.0422 429.3795 185.2612 429.8617 174.5862 430.3438 164.1970 430.8259 153.7415 431.3080 144.7348 431.7901 137.3965 432.2722 131.1781 432.7544 125.0851 433.2365 119.1401 433.7186 113.8701 434.2007 109.4438 434.6828 105.7315 435.1649 102.3991 435.6470 99.49078 436.1292 97.00302 436.6113 94.94437 437.0934 93.29761 437.5755 92.13388 438.0576 91.65308 438.5397 90.97424 439.0219 89.04831 439.5040 86.04767 439.9861 82.51190 440.4682 78.52942 440.9503 74.22809 441.4324 69.87482 441.9146 65.47571 442.3967 60.45639 442.8788 54.12820 443.3609 47.11673 443.8430 40.17276 444.3251 33.19812 444.8073 26.55936 445.2894 20.34525 445.7715 14.56210 446.2536 9.219757 446.7357 3.741547 447.2178 0.8231200 447.7000 3.923340 448.1821 5.233368 448.6642 6.342773 449.1463 7.308136 449.6284 8.102875 450.1105 8.671936 450.5927 8.810944 451.0748 9.145538 451.5569 10.04858 452.0390 11.18420 452.5211 10.98807 453.0032 8.995728 453.4854 6.938599 453.9675 5.670471 454.4496 5.186371 454.9317 5.225098 455.4138 5.927521 455.8959 6.731781 456.3781 6.777008 456.8602 6.159058 457.3423 5.873596 457.8244 6.393738 458.3065 7.281128 458.7886 7.722595 459.2708 7.742218 459.7529 7.703400 460.2350 7.841125 460.7171 8.049744 461.1992 8.217926 461.6813 8.398071 462.1635 8.262512 462.6456 7.155426 463.1277 5.640747 463.6098 4.559113 464.0919 4.429962 464.5740 4.638336 465.0562 4.949402 465.5383 5.358032 466.0204 5.821350 466.5025 6.248413 466.9846 6.759399 467.4667 7.408203 467.9489 8.080505 468.4310 9.120911 468.9131 10.80682 469.3952 12.77612 469.8773 14.59198 470.3594 16.37549 470.8416 17.80176 471.3237 18.82910 471.8058 19.45587 472.2879 19.55170 472.7700 19.04492 473.2521 18.18512 473.7343 17.22583 474.2164 16.19312 474.6985 14.47791 475.1806 11.93652 475.6627 8.937500 476.1448 6.151611 476.6270 3.459778 477.1091 0.1265870 477.5912 4.915833 478.0733 10.84857 478.5554 17.94397 479.0375 26.20471 479.5197 35.17633 480.0018 45.02631 480.4839 55.31696 480.9660 65.45544 481.4481 75.27698 481.9302 85.23218 482.4124 95.77057 482.8945 106.6148 483.3766 117.3797 483.8587 127.8709 484.3408 138.4516 484.8229 149.4481 485.3051 160.8285 485.7872 171.7343 486.2693 182.7036 486.7514 192.7803 487.2335 201.1743 487.7156 207.1144 488.1978 213.3403 488.6799 219.6806 489.1620 226.5018 489.6441 234.0939 490.1262 242.3787 490.6083 251.8381 491.0905 262.6768 491.5726 274.6418 492.0547 286.8329 492.5368 299.0037 493.0189 312.1064 493.5010 326.9896 493.9832 343.3546 494.4653 360.0491 494.9474 376.8336 495.4295 394.5109 495.9116 414.3637 496.3937 435.9866 496.8758 457.5821 497.3579 479.1786 497.8401 500.0975 498.3222 520.1284 498.8043 539.1407 499.2864 557.0597 499.7685 572.9645 500.2506 588.3411 500.7328 604.4742 501.2149 621.7383 501.6970 637.2982 502.1791 650.2442 502.6612 660.7144 503.1433 668.8486 503.6255 674.0146 504.1076 677.5262 504.5897 678.9952 505.0718 678.9175 505.5539 678.8250 506.0360 679.0699 506.5182 679.1935 507.0003 678.7721 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