#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:17:34 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1067 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000512.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_1000512 loop_ _publ_author_name 'Prewitt, C. T.' 'Buerger, M. J.' _publ_section_title ; The crystal structure of cahnite, Ca2BAsO4(OH)4 ; _journal_name_full 'American Mineralogist' _journal_page_first 1077 _journal_page_last 1085 _journal_volume 46 _journal_year 1961 _chemical_compound_source R110095 _chemical_formula_sum 'As B Ca2 O8' _chemical_name_mineral Cahnite _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.11 _cell_length_b 7.11 _cell_length_c 6.20 _cell_volume 313.423 _exptl_crystal_density_diffrn 3.114 _cod_database_code 9000094 _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 R110095.rod _rod_data_source.block 3500000 _rod_database.code 1000512 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 9000094 COD http://www.crystallography.net/cod/9000094.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 112.6696 0.0000000E+00 113.1517 2.3492999E-02 113.6338 8.7209996E-03 114.1159 4.4829999E-03 114.5980 2.6513999E-02 115.0801 7.9155996E-02 115.5623 0.1679870 116.0444 0.2791920 116.5265 0.4237950 117.0086 0.7196300 117.4907 0.9011510 117.9728 1.057847 118.4550 1.221901 118.9371 1.351172 119.4192 1.531085 119.9013 1.590780 120.3834 1.268135 120.8655 0.6884680 121.3477 0.3917510 121.8298 1.044666 122.3119 2.011930 122.7940 2.600560 123.2761 2.309666 123.7582 1.840314 124.2404 1.858737 124.7225 2.347294 125.2046 2.838056 125.6867 2.930119 126.1688 2.754108 126.6509 2.603842 127.1331 2.565308 127.6152 2.709085 128.0973 3.093870 128.5794 3.707352 129.0615 4.250977 129.5436 4.325872 130.0258 3.738411 130.5079 3.487540 130.9900 4.186393 131.4721 5.157507 131.9542 5.419141 132.4363 5.010637 132.9185 4.375685 133.4006 3.954778 133.8827 3.741073 134.3648 3.585723 134.8469 3.419430 135.3290 3.241770 135.8112 3.034444 136.2933 2.773104 136.7754 2.509826 137.2575 2.373624 137.7396 2.381420 138.2217 2.444353 138.7039 2.571739 139.1860 2.804990 139.6681 2.791454 140.1502 2.425469 140.6323 1.795743 141.1144 1.262084 141.5966 0.8137570 142.0787 0.4839020 142.5608 0.3144640 143.0429 0.3558010 143.5250 0.4197230 144.0071 0.5143600 144.4893 0.6314840 144.9714 0.5874100 145.4535 0.2548910 145.9356 0.1158840 146.4177 0.2637210 146.8998 5.9941001E-02 147.3820 0.2095010 147.8641 1.8533999E-02 148.3462 0.7166380 148.8283 1.139697 149.3104 1.199486 149.7925 1.027865 150.2747 0.7689090 150.7568 0.3389550 151.2389 8.1647001E-02 151.7210 0.4722160 152.2031 0.8507290 152.6852 1.133452 153.1674 1.109307 153.6495 1.036155 154.1316 1.286629 154.6137 2.276141 155.0958 3.260530 155.5779 3.982970 156.0601 4.277640 156.5422 4.650197 157.0243 5.186562 157.5064 5.844453 157.9885 6.541585 158.4706 7.356760 158.9528 8.135947 159.4349 8.801579 159.9170 9.291901 160.3991 9.754012 160.8812 10.26110 161.3633 10.77642 161.8455 11.20154 162.3276 11.28333 162.8097 11.39449 163.2918 11.79317 163.7739 12.71805 164.2560 13.68545 164.7382 14.54170 165.2203 15.28479 165.7024 15.90712 166.1845 16.19301 166.6666 16.45362 167.1487 16.96271 167.6309 17.89809 168.1130 19.00494 168.5951 20.03568 169.0772 21.04531 169.5593 22.34503 170.0414 24.22742 170.5236 26.53061 171.0057 28.92176 171.4878 31.29142 171.9699 33.76269 172.4520 36.52407 172.9341 39.55614 173.4163 42.45329 173.8984 45.47333 174.3805 48.11744 174.8626 49.48989 175.3447 48.79916 175.8268 46.96537 176.3090 44.74799 176.7911 42.16100 177.2732 39.65757 177.7553 37.45176 178.2374 35.41852 178.7195 33.50204 179.2017 31.80629 179.6838 30.17222 180.1659 28.31481 180.6480 26.19736 181.1301 24.12981 181.6122 22.36660 182.0944 20.86757 182.5765 19.54308 183.0586 18.34700 183.5407 17.29255 184.0228 16.36432 184.5049 15.57850 184.9871 14.86606 185.4692 14.11840 185.9513 13.35022 186.4334 12.70637 186.9155 12.35024 187.3976 12.18623 187.8798 11.84730 188.3619 11.27511 188.8440 10.67177 189.3261 10.38034 189.8082 10.37949 190.2903 10.35523 190.7725 10.09976 191.2546 9.660230 191.7367 9.334839 192.2188 9.154805 192.7009 9.035522 193.1830 8.851894 193.6652 8.604145 194.1473 8.343102 194.6294 8.055969 195.1115 7.754299 195.5936 7.602304 196.0757 7.636507 196.5579 7.775528 197.0400 7.862720 197.5221 7.890448 198.0042 7.927845 198.4863 7.995453 198.9684 8.090176 199.4506 8.305422 199.9327 8.722631 200.4148 9.166651 200.8969 9.152197 201.3790 8.581978 201.8611 8.090118 202.3433 8.127243 202.8254 8.747263 203.3075 9.165735 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2.665989 230.7881 2.361181 231.2702 1.918201 231.7524 1.663797 232.2345 1.693050 232.7166 1.776056 233.1987 1.771967 233.6808 1.613749 234.1629 1.522028 234.6451 1.563404 235.1272 1.685196 235.6093 1.654770 236.0914 1.418262 236.5735 1.104383 237.0556 0.7538740 237.5378 0.2425580 238.0199 1.5921000E-02 238.5020 0.1357800 238.9841 0.5611630 239.4662 0.6770710 239.9483 0.2924690 240.4305 0.1379550 240.9126 0.3609290 241.3947 0.2332630 241.8768 0.2231580 242.3589 0.4355070 242.8410 0.7746070 243.3232 0.8794480 243.8053 0.5868850 244.2874 0.2841280 244.7695 0.1918580 245.2516 0.4766770 245.7337 0.5911030 246.2159 0.4532340 246.6980 0.1426140 247.1801 9.0172000E-02 247.6622 0.2541500 248.1443 0.3305890 248.6264 0.2671380 249.1086 0.1157250 249.5907 0.1858630 250.0728 0.2310540 250.5549 0.9203130 251.0370 1.292673 251.5191 1.192516 252.0013 1.024162 252.4834 0.9510800 252.9655 0.9700070 253.4476 1.103567 253.9297 1.412825 254.4118 1.809345 254.8940 2.079348 255.3761 2.101631 255.8582 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30.59647 309.8553 32.29549 310.3374 34.38042 310.8195 36.32405 311.3016 37.55878 311.7838 38.62891 312.2659 40.00959 312.7480 41.76996 313.2301 43.89315 313.7122 46.34394 314.1943 49.17048 314.6765 52.42340 315.1586 56.07753 315.6407 60.18332 316.1228 64.84856 316.6049 70.10552 317.0870 75.75480 317.5692 81.98328 318.0513 88.44768 318.5334 94.63069 319.0155 100.3705 319.4976 105.7954 319.9797 111.3036 320.4619 117.0566 320.9440 121.1319 321.4261 123.3334 321.9082 123.4010 322.3903 121.0633 322.8724 115.9110 323.3546 108.7080 323.8367 98.92739 324.3188 86.68484 324.8009 74.63263 325.2830 62.36678 325.7651 51.05011 326.2473 41.47311 326.7294 34.30180 327.2115 28.18318 327.6936 23.21076 328.1757 19.30260 328.6578 15.82044 329.1400 12.69674 329.6221 10.03662 330.1042 7.862900 330.5863 6.226843 331.0684 5.000719 331.5505 4.406860 332.0327 4.186531 332.5148 3.763252 332.9969 2.920712 333.4790 2.161671 333.9611 1.669876 334.4432 1.529833 334.9254 1.305143 335.4075 0.9337920 335.8896 0.5309070 336.3717 0.2781280 336.8538 0.2657470 337.3359 0.1821940 337.8180 0.1080930 338.3001 0.5978430 338.7823 0.8445380 339.2644 0.7664280 339.7465 0.6011370 340.2286 0.5806620 340.7107 0.7270760 341.1928 0.8872220 341.6750 1.039673 342.1571 1.180113 342.6392 1.285994 343.1213 1.358130 343.6034 1.394903 344.0855 1.383842 344.5677 1.327129 345.0498 1.279137 345.5319 1.253151 346.0140 1.227839 346.4961 1.153730 346.9782 1.033134 347.4604 0.9137820 347.9425 0.8344570 348.4246 0.7803170 348.9067 0.6921310 349.3888 0.5595420 349.8709 0.4284110 350.3531 0.3919770 350.8352 0.4153420 351.3173 0.3692820 351.7994 0.1163830 352.2815 0.2139660 352.7636 0.3726270 353.2458 0.3594860 353.7279 0.3639260 354.2100 0.5431480 354.6921 0.8490940 355.1742 1.200352 355.6563 1.594925 356.1385 2.004501 356.6206 2.396515 357.1027 2.779236 357.5848 3.182163 358.0669 3.625153 358.5490 4.100082 359.0312 4.567947 359.5133 4.945595 359.9954 5.502518 360.4775 6.607704 360.9596 8.010998 361.4417 9.162880 361.9239 9.591064 362.4060 9.913570 362.8881 10.48280 363.3702 11.37962 363.8523 12.28698 364.3344 13.04185 364.8166 13.77406 365.2987 14.63918 365.7808 15.67365 366.2629 16.82099 366.7450 18.14254 367.2271 19.63429 367.7093 20.97854 368.1914 22.05311 368.6735 23.02215 369.1556 23.99851 369.6377 24.91045 370.1198 25.89874 370.6020 27.02163 371.0841 28.23136 371.5662 29.36247 372.0483 30.40159 372.5304 31.36057 373.0125 32.23734 373.4947 33.00044 373.9768 33.74731 374.4589 34.46342 374.9410 35.18302 375.4231 36.02330 375.9052 37.16671 376.3874 37.92448 376.8695 37.94352 377.3516 37.25089 377.8337 37.00696 378.3158 37.31337 378.7979 37.77772 379.2801 38.01325 379.7622 38.01268 380.2443 38.01949 380.7264 38.13532 381.2085 38.24390 381.6906 37.89877 382.1728 37.08839 382.6549 36.43294 383.1370 36.44768 383.6191 36.98988 384.1012 37.48135 384.5833 37.83609 385.0655 38.23884 385.5476 38.91940 386.0297 39.85414 386.5118 40.92566 386.9939 42.06904 387.4760 43.33025 387.9582 44.76847 388.4403 46.39725 388.9224 48.21926 389.4045 50.43874 389.8866 52.78210 390.3687 54.87280 390.8509 56.45428 391.3330 57.85741 391.8151 59.35322 392.2972 60.88945 392.7793 62.27799 393.2614 63.66127 393.7436 64.70737 394.2257 65.21154 394.7078 65.13596 395.1899 64.50995 395.6720 63.16325 396.1541 61.27740 396.6363 59.17698 397.1184 56.73566 397.6005 54.31720 398.0826 51.92432 398.5647 49.49761 399.0468 47.55516 399.5290 46.39358 400.0111 45.60144 400.4932 44.84238 400.9753 43.90777 401.4574 43.29262 401.9395 43.10640 402.4217 43.29267 402.9038 43.58638 403.3859 44.00325 403.8680 44.50218 404.3501 45.07882 404.8322 45.74932 405.3144 46.42850 405.7965 47.08543 406.2786 47.77017 406.7607 48.50579 407.2428 49.24726 407.7249 50.33534 408.2071 52.07687 408.6892 54.29268 409.1713 55.76720 409.6534 56.44960 410.1355 56.78068 410.6176 56.93439 411.0998 56.99140 411.5819 57.52349 412.0640 58.81997 412.5461 60.33876 413.0282 61.33369 413.5103 61.81025 413.9925 61.84195 414.4746 61.34000 414.9567 60.46332 415.4388 59.48938 415.9209 58.44588 416.4030 57.17696 416.8852 55.42451 417.3673 53.36740 417.8494 51.29518 418.3315 49.22210 418.8136 47.23495 419.2957 45.37799 419.7779 43.65633 420.2600 41.97933 420.7421 40.37988 421.2242 38.77460 421.7063 37.11781 422.1884 35.21618 422.6706 33.55719 423.1527 32.36781 423.6348 31.47758 424.1169 30.55560 424.5990 29.56779 425.0811 28.51545 425.5633 27.26477 426.0454 25.70636 426.5275 24.72702 427.0096 24.67106 427.4917 24.91125 427.9738 24.92892 428.4560 24.58544 428.9381 24.36842 429.4202 24.34023 429.9023 24.45951 430.3844 24.54485 430.8665 24.54933 431.3487 24.62289 431.8308 24.81329 432.3129 25.13937 432.7950 25.56753 433.2771 26.10703 433.7592 26.73570 434.2414 27.48238 434.7235 28.32992 435.2056 29.11308 435.6877 29.65186 436.1698 30.15222 436.6519 31.17042 437.1341 32.68709 437.6162 34.24306 438.0983 35.44227 438.5804 36.48038 439.0625 37.67466 439.5446 39.05892 440.0268 40.63537 440.5089 42.44648 440.9910 44.46821 441.4731 46.62569 441.9552 49.06707 442.4373 51.48969 442.9195 53.73941 443.4016 55.81061 443.8837 57.74311 444.3658 59.62914 444.8479 61.32040 445.3300 62.67229 445.8122 63.75443 446.2943 64.44097 446.7764 64.73000 447.2585 64.61362 447.7406 64.07135 448.2227 63.05169 448.7049 61.65833 449.1870 59.91382 449.6691 57.82314 450.1512 55.30098 450.6333 52.14140 451.1154 48.84451 451.5976 45.86035 452.0797 43.23875 452.5618 40.86986 453.0439 38.77026 453.5260 36.90894 454.0081 35.05050 454.4903 33.17160 454.9724 31.40341 455.4545 29.76056 455.9366 28.26882 456.4187 27.02266 456.9008 26.04890 457.3830 25.24727 457.8651 24.55577 458.3472 23.95557 458.8293 23.43670 459.3114 23.01591 459.7935 22.65185 460.2757 22.33003 460.7578 22.03023 461.2399 21.64451 461.7220 21.02630 462.2041 20.33408 462.6862 19.72933 463.1684 19.25142 463.6505 18.79215 464.1326 18.24864 464.6147 17.71633 465.0968 17.30838 465.5789 17.43648 466.0611 17.32498 466.5432 16.61642 467.0253 15.36761 467.5074 14.23548 467.9895 13.37272 468.4716 12.58007 468.9538 11.77233 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