#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:04:18 +0300 (Thu, 26 Apr 2018) $ #$Revision: 645 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000179.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_1000179 loop_ _publ_author_name 'Tait, K. T.' 'Barkley, M. C.' 'Thompson, R. M.' 'Origlieri, M. J.' 'Evans, S. H.' 'Prewitt, C. T.' 'Yang, H.' _publ_section_title ; Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada, and its structural relationship with whitlockite-type compounds Sample number R070654 ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1065 _journal_page_last 1078 _journal_paper_doi 10.3749/canmin.49.4.1065 _journal_volume 49 _journal_year 2011 _chemical_compound_source R100215 _chemical_formula_sum 'Al0.04 Ca9 F0.84 H0.16 Mg0.96 O27.16 P6.97' _chemical_name_mineral Bobdownsite _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 10.3394 _cell_length_b 10.3394 _cell_length_c 37.0836 _cell_volume 3433.232 _exptl_crystal_density_diffrn 3.052 _cod_original_sg_symbol_H-M 'R 3 c' _cod_original_formula_sum 'Ca9 (Mg.96 Al.04) P6.97 O27.16 (F.84 H.16)' _cod_database_code 9014798 _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 R100215.rod _rod_data_source.block 3500000 _rod_database.code 1000179 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 9014798 COD http://www.crystallography.net/cod/9014798.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 174.4937 0.0000000E+00 174.9758 2.202820 175.4579 3.990540 175.9401 4.652100 176.4222 4.416382 176.9043 5.786560 177.3864 7.444824 177.8685 8.630676 178.3506 9.137573 178.8328 11.32959 179.3149 14.05444 179.7970 15.79218 180.2791 17.32153 180.7612 16.84424 181.2433 14.23242 181.7255 10.28412 182.2076 6.233337 182.6897 1.300110 183.1718 1.828979 183.6539 2.061646 184.1360 0.8095090 184.6181 0.5190430 185.1003 1.232910 185.5824 1.627075 186.0645 2.774536 186.5466 5.591797 187.0287 8.097046 187.5108 9.877991 187.9930 11.23511 188.4751 12.53149 188.9572 13.96155 189.4393 15.52252 189.9214 17.22583 190.4035 19.17584 190.8857 21.15051 191.3678 23.02966 191.8499 24.90894 192.3320 26.97137 192.8141 29.34094 193.2962 31.97876 193.7784 34.61475 194.2605 37.25739 194.7426 39.88763 195.2247 42.71851 195.7068 45.57416 196.1889 47.94861 196.6711 49.44891 197.1532 50.22076 197.6353 51.19476 198.1174 51.46893 198.5995 52.71021 199.0816 56.84302 199.5638 63.36548 200.0459 68.71222 200.5280 70.17102 201.0101 69.07495 201.4922 69.72095 201.9743 73.86761 202.4565 78.18933 202.9386 79.64307 203.4207 78.02051 203.9028 75.88861 204.3849 74.33569 204.8670 73.10263 205.3492 71.94965 205.8313 70.72513 206.3134 69.69089 206.7955 69.57816 207.2776 70.80182 207.7597 70.99985 208.2419 67.44571 208.7240 62.90579 209.2061 60.26535 209.6882 60.84772 210.1703 62.87863 210.6524 63.54877 211.1346 62.96530 211.6167 60.58987 212.0988 55.06256 212.5809 48.40326 213.0630 42.22549 213.5451 37.10068 214.0273 33.21613 214.5094 31.34882 214.9915 33.23380 215.4736 33.99063 215.9557 32.46112 216.4378 29.64664 216.9200 26.26447 217.4021 22.61682 217.8842 19.02927 218.3663 16.49146 218.8484 15.75983 219.3305 15.06906 219.8127 14.10840 220.2948 13.11438 220.7769 12.42197 221.2590 12.18045 221.7411 12.14832 222.2232 11.60925 222.7054 10.11810 223.1875 8.596375 223.6696 6.594696 224.1517 4.754211 224.6338 3.891510 225.1159 4.370667 225.5980 5.825317 226.0802 7.211090 226.5623 9.032410 227.0444 10.15109 227.5265 10.12885 228.0086 9.454407 228.4907 8.794159 228.9729 8.443420 229.4550 8.136169 229.9371 7.110596 230.4192 4.071686 230.9013 2.339264 231.3834 3.376740 231.8656 5.832367 232.3477 7.756653 232.8298 8.031097 233.3119 7.636566 233.7940 8.951263 234.2761 12.82285 234.7583 15.91974 235.2404 16.85590 235.7225 16.56818 236.2046 16.68768 236.6867 17.77078 237.1688 19.33658 237.6510 20.75620 238.1331 22.20422 238.6152 22.92288 239.0973 22.25095 239.5794 20.67615 240.0615 19.05829 240.5437 17.30414 241.0258 16.05621 241.5079 16.62949 241.9900 19.03564 242.4721 21.83185 242.9542 25.04541 243.4364 28.15601 243.9185 29.54715 244.4006 28.13089 244.8827 26.33707 245.3648 26.83649 245.8469 29.32098 246.3290 31.78503 246.8112 33.01779 247.2933 33.45630 247.7754 34.50281 248.2575 36.56573 248.7396 38.86960 249.2217 40.55707 249.7039 41.87964 250.1860 43.74506 250.6681 47.37173 251.1502 52.05499 251.6323 55.03107 252.1144 55.24170 252.5966 55.23392 253.0787 56.90201 253.5608 59.56207 254.0429 61.57495 254.5250 61.36417 255.0071 59.73032 255.4893 59.72287 255.9714 62.01785 256.4535 65.03394 256.9356 68.59576 257.4177 72.20935 257.8998 74.98068 258.3820 76.08627 258.8641 76.12115 259.3462 77.13568 259.8283 79.25156 260.3104 82.36517 260.7925 87.56451 261.2747 93.44684 261.7568 97.72238 262.2389 98.77463 262.7210 97.97864 263.2031 98.90826 263.6852 103.6213 264.1674 106.5089 264.6495 105.3354 265.1316 102.4105 265.6137 100.1846 266.0958 99.73700 266.5779 100.2477 267.0601 99.85986 267.5422 98.43765 268.0243 96.81473 268.5064 94.79614 268.9885 93.03247 269.4706 91.97122 269.9528 91.63980 270.4349 91.77026 270.9170 91.76538 271.3991 90.91791 271.8812 91.30115 272.3633 93.63062 272.8455 96.54352 273.3276 98.88586 273.8097 100.4357 274.2918 101.9730 274.7739 104.9404 275.2560 110.3915 275.7382 114.5854 276.2202 116.6422 276.7024 118.2057 277.1845 120.3297 277.6666 123.1826 278.1487 126.3136 278.6308 129.3275 279.1129 132.7137 279.5951 134.1050 280.0772 132.0317 280.5593 129.5588 281.0414 128.5378 281.5235 128.8022 282.0056 128.8871 282.4878 127.3752 282.9699 124.0322 283.4520 120.4950 283.9341 116.3494 284.4162 112.4477 284.8983 109.5518 285.3805 107.2278 285.8626 104.2380 286.3447 99.48990 286.8268 93.11911 287.3089 88.48187 287.7910 86.95151 288.2732 85.47314 288.7553 83.25031 289.2374 80.35556 289.7195 77.07446 290.2016 73.61780 290.6837 70.12589 291.1659 66.66727 291.6480 62.15134 292.1301 58.98737 292.6122 58.41171 293.0943 59.21170 293.5764 59.83124 294.0586 59.56812 294.5407 58.56244 295.0228 57.18390 295.5049 55.32208 295.9870 53.18204 296.4691 50.30463 296.9513 47.35379 297.4334 45.15375 297.9155 43.96228 298.3976 43.22485 298.8797 42.07864 299.3618 40.84628 299.8440 38.37515 300.3261 33.10788 300.8082 27.62180 301.2903 23.89224 301.7724 22.32599 302.2545 22.18604 302.7367 22.79736 303.2188 24.63580 303.7009 25.46725 304.1830 24.45786 304.6651 22.91409 305.1472 21.71509 305.6294 21.02188 306.1115 20.64566 306.5936 20.45395 307.0757 20.34460 307.5578 20.02454 308.0399 20.12726 308.5221 19.58554 309.0042 17.52237 309.4863 14.35916 309.9684 11.09705 310.4505 8.253571 310.9326 5.978760 311.4148 5.534851 311.8969 8.877869 312.3790 11.50098 312.8611 12.15015 313.3432 11.39804 313.8253 10.08191 314.3075 8.533569 314.7896 6.945374 315.2717 5.815277 315.7538 5.489777 316.2359 5.124237 316.7180 5.079773 317.2001 4.778290 317.6823 2.892792 318.1644 0.8636170 318.6465 4.290497 319.1286 3.896179 319.6107 2.795105 320.0928 7.552826 320.5750 10.14841 321.0571 11.06421 321.5392 10.07892 322.0213 7.460602 322.5034 4.410370 322.9855 1.953491 323.4677 4.2938001E-02 323.9498 2.0781999E-02 324.4319 5.045044 324.9140 9.130493 325.3961 8.511169 325.8782 4.221680 326.3604 6.3446000E-02 326.8425 1.744202 327.3246 1.087677 327.8067 1.161438 328.2888 2.857422 328.7709 4.161438 329.2531 4.491577 329.7352 4.097565 330.2173 3.185425 330.6994 1.794708 331.1815 0.4056090 331.6636 0.3372190 332.1458 3.794586 332.6279 5.853912 333.1100 5.793304 333.5921 4.549927 334.0742 2.639679 334.5563 0.3305360 335.0385 1.707977 335.5206 2.422058 336.0027 1.116821 336.4848 0.1914980 336.9669 0.2817380 337.4490 0.4924930 337.9312 0.4307560 338.4133 0.1812440 338.8954 5.0960002E-03 339.3775 0.1721800 339.8596 0.7296450 340.3417 1.042511 340.8239 0.8672490 341.3060 0.7370300 341.7881 1.005157 342.2702 1.457947 342.7523 1.526733 343.2344 0.7928470 343.7166 0.4237670 344.1987 0.5517880 344.6808 1.923248 345.1629 3.815155 345.6450 5.072327 346.1271 5.500977 346.6093 4.664734 347.0914 2.461029 347.5735 0.4459840 348.0556 2.762268 348.5377 4.161194 349.0198 5.543579 349.5020 7.079254 349.9841 8.487518 350.4662 9.278809 350.9483 9.576782 351.4304 10.18771 351.9125 12.09808 352.3947 15.58792 352.8768 18.48355 353.3589 20.68018 353.8410 22.39117 354.3231 24.17130 354.8052 25.50345 355.2874 25.24817 355.7695 22.46185 356.2516 17.61652 356.7337 13.30710 357.2158 9.417877 357.6979 6.332458 358.1800 4.386902 358.6621 3.093994 359.1443 2.073578 359.6264 1.184052 360.1085 0.1826780 360.5906 1.710236 361.0727 5.585388 361.5548 7.403351 362.0370 4.407440 362.5191 1.161896 363.0012 0.9411620 363.4833 3.746185 363.9654 6.840515 364.4475 7.256012 364.9297 4.790375 365.4118 3.067932 365.8939 2.796631 366.3760 2.531891 366.8581 1.514984 367.3402 9.4054997E-02 367.8224 0.9831850 368.3045 1.234436 368.7866 0.8508910 369.2687 0.3401790 369.7508 0.5528560 370.2329 0.7716980 370.7151 0.7512510 371.1972 2.706146 371.6793 3.723022 372.1614 3.321625 372.6435 2.506592 373.1256 2.375183 373.6078 2.947235 374.0899 4.165924 374.5720 6.703583 375.0541 9.305511 375.5362 10.88248 376.0183 11.36905 376.5005 11.63748 376.9826 12.52640 377.4647 14.27240 377.9468 16.02295 378.4289 17.31705 378.9110 19.25345 379.3932 23.58331 379.8753 28.97885 380.3574 32.71729 380.8395 32.57266 381.3216 31.60236 381.8037 34.10873 382.2859 40.37149 382.7680 46.36737 383.2501 49.84482 383.7322 52.36826 384.2143 56.34537 384.6964 62.07419 385.1786 68.81171 385.6607 76.30505 386.1428 84.22729 386.6249 92.14941 387.1070 100.0879 387.5891 107.8414 388.0713 114.5655 388.5534 120.4226 389.0355 128.2029 389.5176 139.7164 389.9997 152.2833 390.4818 163.4644 390.9640 173.3557 391.4461 183.3946 391.9282 194.5847 392.4103 206.7776 392.8924 218.8857 393.3745 230.7217 393.8567 242.4527 394.3388 254.0020 394.8209 265.5323 395.3030 276.8521 395.7851 287.8745 396.2672 299.5731 396.7494 313.8302 397.2315 331.0493 397.7136 349.9577 398.1957 370.9073 398.6778 393.4838 399.1599 417.6094 399.6420 443.1202 400.1241 469.5840 400.6063 496.6674 401.0884 524.5389 401.5705 552.6562 402.0526 582.7062 402.5347 610.9318 403.0168 636.7158 403.4990 659.9398 403.9811 680.5320 404.4632 698.4621 404.9453 713.5399 405.4274 725.0594 405.9095 733.3573 406.3917 736.4670 406.8738 735.4462 407.3559 729.1390 407.8380 715.1958 408.3201 694.3102 408.8022 670.6166 409.2844 647.7521 409.7665 625.8650 410.2486 603.8137 410.7307 580.8583 411.2128 558.6132 411.6949 537.5051 412.1771 517.4324 412.6592 498.0566 413.1413 479.1560 413.6234 461.0444 414.1055 444.3768 414.5876 429.0668 415.0698 415.2661 415.5519 404.0443 416.0340 393.7254 416.5161 383.2827 416.9982 372.5315 417.4803 362.0316 417.9625 351.8144 418.4446 342.0400 418.9267 333.5791 419.4088 326.5988 419.8909 321.2937 420.3730 318.5398 420.8552 317.1764 421.3373 315.0135 421.8194 311.2028 422.3015 306.4332 422.7836 300.5881 423.2657 293.6707 423.7479 289.1932 424.2300 289.2264 424.7121 292.0221 425.1942 294.7305 425.6763 297.3672 426.1584 299.7441 426.6406 301.6332 427.1227 303.2594 427.6048 304.8876 428.0869 306.5576 428.5690 308.6010 429.0511 311.7656 429.5333 315.9341 430.0154 317.9001 430.4975 316.4608 430.9796 313.9379 431.4617 311.4941 431.9438 309.0099 432.4260 305.9737 432.9081 302.1292 433.3902 297.7311 433.8723 293.4039 434.3544 289.6443 434.8365 285.0926 435.3187 279.6113 435.8008 273.3730 436.2829 266.0419 436.7650 257.8896 437.2471 250.0905 437.7292 243.7139 438.2114 238.7473 438.6935 234.7905 439.1756 232.8525 439.6577 230.8141 440.1398 228.2673 440.6219 225.3254 441.1040 221.8528 441.5862 217.8170 442.0683 214.2016 442.5504 212.9546 443.0325 214.6742 443.5146 216.9472 443.9967 220.5480 444.4789 223.8381 444.9610 225.7564 445.4431 226.4977 445.9252 226.9855 446.4073 227.3279 446.8894 228.0070 447.3716 231.2057 447.8537 237.8778 448.3358 244.6863 448.8179 250.3836 449.3000 255.3696 449.7821 259.8985 450.2643 263.9171 450.7464 267.9760 451.2285 272.3245 451.7106 277.0530 452.1927 282.6333 452.6748 289.3896 453.1570 296.5171 453.6391 302.8038 454.1212 308.6011 454.6033 315.8867 455.0854 325.9052 455.5675 336.8288 456.0497 346.4937 456.5318 355.3428 457.0139 366.1783 457.4960 380.4591 457.9781 397.3825 458.4602 415.2506 458.9424 434.4323 459.4245 453.9781 459.9066 473.6920 460.3887 493.4496 460.8708 514.0718 461.3529 535.3022 461.8351 555.0029 462.3172 571.7682 462.7993 585.6220 463.2814 591.7675 463.7635 590.1476 464.2456 581.0098 464.7278 561.7250 465.2099 536.1297 465.6920 508.8495 466.1741 481.5634 466.6562 453.7682 467.1383 424.0171 467.6205 390.1628 468.1026 359.8415 468.5847 334.2309 469.0668 311.6752 469.5489 292.5038 470.0310 275.9787 470.5132 260.6114 470.9953 245.2350 471.4774 230.7275 471.9595 219.7445 472.4416 213.1203 472.9237 206.9623 473.4059 199.6573 473.8880 192.4350 474.3701 186.4109 474.8522 181.7556 475.3343 177.8654 475.8164 174.5458 476.2986 171.7221 476.7807 169.1309 477.2628 166.7244 477.7449 164.7109 478.2270 163.1778 478.7091 162.2047 479.1913 161.9733 479.6734 163.1372 480.1555 164.3273 480.6376 164.5417 481.1197 164.3009 481.6018 164.9471 482.0839 166.9843 482.5660 169.1883 483.0482 169.9014 483.5303 168.8649 484.0124 166.9164 484.4945 164.0722 484.9766 160.3770 485.4587 155.6593 485.9409 150.0893 486.4230 143.9370 486.9051 137.2874 487.3872 130.3966 487.8693 124.1788 488.3514 119.4904 488.8336 113.7214 489.3157 105.7222 489.7978 97.52927 490.2799 90.59045 490.7620 84.87350 491.2441 79.45709 491.7263 73.68381 492.2084 67.61884 492.6905 61.45993 493.1726 54.93356 493.6547 49.01587 494.1368 44.65738 494.6190 40.89404 495.1011 36.49625 495.5832 31.07462 496.0653 26.47607 496.5474 24.99023 497.0295 25.49850 497.5117 24.54614 497.9938 21.45377 498.4759 17.57364 498.9580 13.47418 499.4401 9.394409 499.9222 6.490875 500.4044 5.156616 500.8865 4.664276 501.3686 5.385345 501.8507 6.573334 502.3328 6.484375 502.8149 4.488037 503.2971 1.848663 503.7792 0.3432310 504.2613 0.2508850 504.7434 0.3606870 505.2255 0.9879460 505.7076 1.488525 506.1898 1.397034 506.6719 0.9605410 507.1540 0.7055970 507.6361 0.9100040 508.1182 1.428284 508.6003 2.058014 509.0825 3.194519 509.5646 3.374695 510.0467 1.859985 510.5288 0.1334230 511.0109 2.328003 511.4930 4.493927 511.9752 6.108429 512.4573 6.661591 512.9394 6.564240 513.4215 6.902130 513.9036 7.837769 514.3857 8.131256 514.8679 6.566040 515.3500 4.678009 515.8321 4.634094 516.3142 6.704102 516.7963 8.510559 517.2784 8.689636 517.7606 8.171570 518.2427 8.292542 518.7248 9.149292 519.2069 10.19409 519.6890 11.37012 520.1711 12.33310 520.6533 11.21564 521.1354 5.250671 521.6175 1.204895 522.0996 1.299408 522.5817 3.190063 523.0638 5.148712 523.5460 6.555817 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