#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:35:48 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1176 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000595.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_1000595 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 R070182 _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 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 R070182.rod _rod_data_source.block 3500000 _rod_database.code 1000595 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 139.3331 0.0000000E+00 139.8152 1.789154 140.2973 1.439056 140.7794 4.7637999E-02 141.2615 0.8636780 141.7437 3.560333 142.2258 5.459930 142.7079 4.995483 143.1900 2.891510 143.6721 1.488464 144.1542 1.204132 144.6364 1.331818 145.1185 1.149933 145.6006 0.9859310 146.0827 0.5502320 146.5648 0.8287660 147.0469 1.384979 147.5291 1.759827 148.0112 1.702057 148.4933 1.464935 148.9754 1.746368 149.4575 3.234222 149.9396 3.996704 150.4218 2.773071 150.9039 0.7266240 151.3860 0.5796200 151.8681 0.1541440 152.3502 1.805084 152.8323 3.533234 153.3145 4.849060 153.7966 6.069366 154.2787 7.340759 154.7608 8.574860 155.2429 9.626953 155.7250 10.41568 156.2072 10.96265 156.6893 10.76035 157.1714 8.573822 157.6535 6.900909 158.1356 7.189026 158.6177 9.167633 159.0999 11.34894 159.5820 12.36554 160.0641 11.99112 160.5462 11.68048 161.0283 11.13223 161.5104 10.84103 161.9926 11.38464 162.4747 12.82391 162.9568 14.37109 163.4389 15.05801 163.9210 14.94730 164.4031 15.18903 164.8853 16.01962 165.3674 17.30432 165.8495 19.02167 166.3316 21.34915 166.8137 23.45737 167.2958 24.83344 167.7780 25.68875 168.2601 26.83081 168.7422 28.67102 169.2243 31.10547 169.7064 33.67523 170.1885 36.62344 170.6707 39.26807 171.1528 42.05606 171.6349 44.91309 172.1170 47.46524 172.5991 49.68536 173.0812 51.62119 173.5634 52.21701 174.0455 51.24503 174.5276 48.84894 175.0097 44.22275 175.4918 37.81546 175.9739 31.30786 176.4561 26.65747 176.9382 24.43484 177.4203 22.06738 177.9024 19.06686 178.3845 16.30908 178.8666 14.31018 179.3488 13.11731 179.8309 12.40646 180.3130 11.76492 180.7951 11.11954 181.2772 10.75763 181.7593 10.97437 182.2415 11.24911 182.7236 11.19843 183.2057 10.73447 183.6878 10.02844 184.1699 9.323151 184.6520 8.571472 185.1342 8.021362 185.6163 7.820404 186.0984 7.617432 186.5805 6.817322 187.0626 5.195740 187.5447 3.476227 188.0269 3.171021 188.5090 4.488647 188.9911 5.299683 189.4732 5.055328 189.9553 4.202728 190.4374 3.222015 190.9196 2.126038 191.4017 1.114716 191.8838 0.2928470 192.3659 0.3847350 192.8480 0.7298890 193.3301 0.4169920 193.8123 0.3550110 194.2944 0.8453370 194.7765 0.7692260 195.2586 0.4443660 195.7407 0.2022710 196.2228 4.3334998E-02 196.7050 3.5248000E-02 197.1871 8.8809999E-03 197.6692 9.3872003E-02 198.1513 0.2767640 198.6334 0.8373410 199.1155 1.223572 199.5977 0.8098750 200.0798 0.3789060 200.5619 1.475220 201.0440 1.481049 201.5261 0.1829530 202.0082 0.7980040 202.4904 0.9311830 202.9725 0.9336850 203.4546 1.250763 203.9367 1.891449 204.4188 2.452698 204.9009 2.253021 205.3831 0.7692260 205.8652 0.1556090 206.3473 1.218231 206.8294 2.534332 207.3115 3.224182 207.7936 3.183258 208.2758 2.960358 208.7579 3.326050 209.2400 4.509735 209.7221 5.775909 210.2042 7.034973 210.6863 8.379089 211.1685 9.969208 211.6506 11.79797 212.1327 13.65326 212.6148 15.29434 213.0969 17.01172 213.5790 17.67856 214.0612 16.25876 214.5433 14.50739 215.0254 13.88156 215.5075 14.70068 215.9896 16.16867 216.4717 17.18936 216.9539 17.60092 217.4360 17.86340 217.9181 18.09814 218.4002 18.13159 218.8823 17.82111 219.3644 17.13297 219.8466 16.04181 220.3287 14.32397 220.8108 11.75916 221.2929 9.798096 221.7750 9.008820 222.2571 8.785248 222.7393 8.407562 223.2214 7.726959 223.7035 6.900116 224.1856 6.030731 224.6677 5.122192 225.1498 4.435547 225.6320 4.297791 226.1141 4.361328 226.5962 3.931580 227.0783 2.714355 227.5604 1.546265 228.0425 1.578674 228.5247 2.502075 229.0068 2.994019 229.4889 2.113129 229.9710 0.4825440 230.4531 0.5045780 230.9352 0.6023860 231.4174 0.2539980 231.8995 0.4587400 232.3816 1.361572 232.8637 1.940613 233.3458 1.756897 233.8279 1.039337 234.3101 0.5480040 234.7922 0.4364930 235.2743 0.3303220 235.7564 0.1096190 236.2385 0.7033390 236.7206 1.076721 237.2028 0.9193120 237.6849 0.3645320 238.1670 3.1677000E-02 238.6491 0.2756650 239.1312 0.3214720 239.6133 1.0498000E-02 240.0955 0.4611210 240.5776 0.7743530 241.0597 0.7347110 241.5418 0.3876040 242.0239 7.5226001E-02 242.5060 0.8763120 242.9882 1.474335 243.4703 1.638275 243.9524 1.537994 244.4345 1.375702 244.9166 1.222992 245.3987 1.147675 245.8809 1.511292 246.3630 2.887756 246.8451 3.965240 247.3272 4.394501 247.8093 4.411469 248.2914 4.298218 248.7736 4.199951 249.2557 4.116547 249.7378 4.037292 250.2199 3.673309 250.7020 3.647980 251.1841 4.487244 251.6663 5.619934 252.1484 6.281433 252.6305 6.115509 253.1126 5.384430 253.5947 4.897461 254.0768 4.547791 254.5590 4.642517 255.0411 5.511078 255.5232 6.716736 256.0053 7.869263 256.4874 8.797089 256.9695 9.444336 257.4517 9.673187 257.9338 8.690887 258.4159 8.136230 258.8980 8.240662 259.3801 8.857727 259.8622 9.743805 260.3444 10.81586 260.8265 11.99869 261.3086 13.14923 261.7907 14.22775 262.2728 15.34399 262.7549 16.59329 263.2371 17.83768 263.7192 18.80035 264.2013 19.43060 264.6834 20.13937 265.1655 21.55563 265.6476 23.97006 266.1298 26.49561 266.6119 29.36365 267.0940 32.21423 267.5761 34.72711 268.0582 36.84811 268.5403 38.65973 269.0225 40.31528 269.5046 41.87631 269.9867 42.69485 270.4688 42.59460 270.9509 41.84479 271.4330 40.63812 271.9152 39.00983 272.3973 36.90860 272.8794 34.09775 273.3615 30.51669 273.8436 27.66354 274.3257 26.03763 274.8079 24.80209 275.2900 23.15628 275.7721 21.11050 276.2542 19.45551 276.7363 18.94656 277.2184 19.51929 277.7006 19.83572 278.1827 19.67776 278.6648 19.41217 279.1469 19.17667 279.6290 18.99377 280.1111 19.03491 280.5933 19.44876 281.0754 20.33862 281.5575 21.73007 282.0396 24.23279 282.5217 26.53476 283.0038 27.49393 283.4860 27.40536 283.9681 27.83722 284.4502 29.80759 284.9323 32.40469 285.4144 33.80005 285.8965 33.75485 286.3787 33.24881 286.8608 32.42957 287.3429 31.46860 287.8250 31.16879 288.3071 32.11624 288.7892 33.42029 289.2714 33.69272 289.7535 32.87036 290.2356 31.75797 290.7177 30.63229 291.1998 29.50034 291.6819 28.44724 292.1641 27.64777 292.6462 26.60040 293.1283 24.41235 293.6104 21.24576 294.0925 18.57510 294.5746 17.42288 295.0568 17.15189 295.5389 16.42990 296.0210 14.98672 296.5031 13.37048 296.9852 11.84900 297.4673 10.48969 297.9495 9.579437 298.4316 9.527496 298.9137 9.899200 299.3958 10.06155 299.8779 9.982513 300.3600 9.767914 300.8422 9.371094 301.3243 8.912933 301.8064 8.616150 302.2885 8.554810 302.7706 8.646179 303.2527 8.815216 303.7349 9.065247 304.2170 9.361298 304.6991 9.761719 305.1812 10.16104 305.6633 10.41037 306.1454 10.46057 306.6276 10.43524 307.1097 10.39908 307.5918 10.35797 308.0739 10.38425 308.5560 10.37329 309.0381 10.58499 309.5203 11.43796 310.0024 13.02969 310.4845 14.37192 310.9666 14.57037 311.4487 13.86459 311.9308 13.37830 312.4130 13.17157 312.8951 13.50632 313.3772 14.89310 313.8593 17.14658 314.3414 18.99274 314.8235 19.20447 315.3057 18.56458 315.7878 19.21548 316.2699 21.66385 316.7520 24.61081 317.2341 27.15427 317.7162 29.44772 318.1984 31.84244 318.6805 34.53543 319.1626 37.36102 319.6447 40.14758 320.1268 42.95609 320.6089 45.43677 321.0911 47.77261 321.5732 49.52820 322.0553 50.00397 322.5374 49.05066 323.0195 46.80267 323.5016 43.07309 323.9838 37.83093 324.4659 32.35968 324.9480 26.62677 325.4301 21.33548 325.9122 17.46097 326.3943 15.22394 326.8765 13.31866 327.3586 10.54541 327.8407 7.161438 328.3228 4.704407 328.8049 3.726501 329.2870 3.553253 329.7692 3.704315 330.2513 4.129883 330.7334 4.144714 331.2155 2.931122 331.6976 1.112762 332.1797 0.3266600 332.6619 1.094879 333.1440 1.901184 333.6261 1.124298 334.1082 0.6083680 334.5903 1.810608 335.0724 1.605316 335.5546 0.8423160 336.0367 0.7467960 336.5188 1.411804 337.0009 1.750488 337.4830 0.5538940 337.9651 1.187042 338.4473 1.493469 338.9294 0.7020870 339.4115 3.009583 339.8936 3.175537 340.3757 1.512390 340.8578 0.4307250 341.3400 1.124634 341.8221 2.522247 342.3042 2.893585 342.7863 2.064758 343.2684 1.279327 343.7505 1.391907 344.2327 1.989685 344.7148 1.999237 345.1969 1.059967 345.6790 0.1404420 346.1611 0.7583310 346.6432 0.8923340 347.1254 1.143433 347.6075 1.783813 348.0896 2.566376 348.5717 3.198608 349.0538 3.657806 349.5359 3.996307 350.0181 4.194824 350.5002 4.297760 350.9823 4.507843 351.4644 4.911041 351.9465 5.358856 352.4286 5.723755 352.9108 6.033630 353.3929 6.467010 353.8750 7.196960 354.3571 8.009430 354.8392 8.317230 355.3214 7.797516 355.8035 7.561005 356.2856 8.239624 356.7677 9.425873 357.2498 10.31204 357.7319 10.61755 358.2141 10.87625 358.6962 11.93137 359.1783 13.94931 359.6604 15.69495 360.1425 17.08676 360.6246 18.12207 361.1068 18.46378 361.5889 18.19363 362.0710 18.36499 362.5531 20.04907 363.0352 23.21240 363.5173 25.33722 363.9995 25.49628 364.4816 25.65097 364.9637 26.82849 365.4458 28.75198 365.9279 30.58093 366.4100 31.82974 366.8922 32.79669 367.3743 34.46057 367.8564 37.28375 368.3385 40.09189 368.8206 43.00320 369.3027 45.71106 369.7849 47.72745 370.2670 48.93488 370.7491 49.82266 371.2312 51.09232 371.7133 53.01154 372.1954 54.43582 372.6776 55.00854 373.1597 55.42291 373.6418 56.25525 374.1239 57.38766 374.6060 58.16858 375.0881 58.00186 375.5703 56.93454 376.0524 56.57104 376.5345 58.12000 377.0166 58.98273 377.4987 58.32187 377.9808 56.67535 378.4630 54.66455 378.9451 52.56857 379.4272 50.67804 379.9093 49.77380 380.3914 50.96262 380.8735 51.27417 381.3557 49.96021 381.8378 48.28333 382.3199 47.13876 382.8020 46.65805 383.2841 46.43558 383.7662 45.95474 384.2484 45.08585 384.7305 44.84619 385.2126 45.88788 385.6947 46.95236 386.1768 47.72266 386.6589 48.20648 387.1411 48.45633 387.6232 48.44739 388.1053 48.31705 388.5874 48.50934 389.0695 48.84476 389.5516 49.90286 390.0338 52.47202 390.5159 55.36728 390.9980 57.42728 391.4801 58.34177 391.9622 58.68933 392.4443 59.36987 392.9265 60.58307 393.4086 61.13568 393.8907 60.77521 394.3728 59.60855 394.8549 57.57407 395.3370 54.90076 395.8192 52.04501 396.3013 49.26190 396.7834 46.40817 397.2655 43.09445 397.7476 39.29639 398.2297 35.67816 398.7119 32.37061 399.1940 29.30847 399.6761 26.57266 400.1582 24.28644 400.6403 22.38287 401.1224 20.56625 401.6046 18.81125 402.0867 17.90958 402.5688 18.62888 403.0509 19.86359 403.5330 20.27167 404.0151 19.78931 404.4973 18.98813 404.9794 17.97360 405.4615 16.84390 405.9436 15.64969 406.4257 14.35291 406.9078 13.41638 407.3900 13.39362 407.8721 14.12640 408.3542 14.67416 408.8363 14.90506 409.3184 15.00037 409.8005 14.93787 410.2827 14.80701 410.7648 14.86844 411.2469 15.19089 411.7290 15.85931 412.2111 17.24643 412.6932 19.91116 413.1754 21.80438 413.6575 22.10364 414.1396 21.71265 414.6217 21.44354 415.1038 21.47461 415.5859 21.82422 416.0681 22.62234 416.5502 23.97272 417.0323 24.47934 417.5144 23.27905 417.9965 22.27551 418.4786 22.17908 418.9608 22.85153 419.4429 24.12704 419.9250 25.97086 420.4071 27.92517 420.8892 28.67654 421.3713 26.88025 421.8535 25.79556 422.3356 25.77548 422.8177 26.29169 423.2998 27.07385 423.7819 28.00360 424.2640 28.92850 424.7462 29.66055 425.2283 30.17569 425.7104 30.88022 426.1925 31.56882 426.6746 32.71082 427.1567 34.96545 427.6389 37.63678 428.1210 39.54810 428.6031 40.03580 429.0852 39.90799 429.5673 40.86362 430.0494 43.21304 430.5316 45.56546 431.0137 47.69363 431.4958 49.62567 431.9779 51.34476 432.4600 52.86398 432.9421 54.23279 433.4243 55.44882 433.9064 56.53229 434.3885 57.56113 434.8706 58.46591 435.3527 59.47870 435.8348 61.19186 436.3170 63.01669 436.7991 63.91556 437.2812 63.28195 437.7633 62.13116 438.2454 61.32321 438.7275 60.84076 439.2097 60.44534 439.6918 60.04102 440.1739 59.63235 440.6560 59.08597 441.1381 58.32678 441.6202 58.05673 442.1024 58.86368 442.5845 60.04910 443.0666 60.89355 443.5487 61.31665 444.0308 61.36819 444.5129 60.97580 444.9951 60.22287 445.4772 59.89209 445.9593 61.08545 446.4414 61.41644 446.9235 59.65579 447.4056 56.65784 447.8878 53.68536 448.3699 51.20303 448.8520 49.03030 449.3341 46.85867 449.8162 44.73395 450.2983 42.48077 450.7805 40.11978 451.2626 37.64075 451.7447 34.89777 452.2268 32.01852 452.7089 29.27081 453.1910 26.84183 453.6732 24.73413 454.1553 22.80566 454.6374 20.94971 455.1195 19.35675 455.6016 18.14609 456.0837 17.10547 456.5659 16.07596 457.0480 15.01758 457.5301 13.99826 458.0122 13.09964 458.4943 12.32401 458.9764 11.58337 459.4586 10.86185 459.9407 10.16779 460.4228 9.534241 460.9049 8.937225 461.3870 8.266602 461.8691 7.407257 462.3513 6.587891 462.8334 6.119171 463.3155 5.991394 463.7976 5.980652 464.2797 6.190216 464.7618 6.275848 465.2440 5.686401 465.7261 4.408325 466.2082 3.337860 466.6903 2.744720 467.1724 2.531769 467.6545 2.762543 468.1367 3.402527 468.6188 3.848938 469.1009 3.644989 469.5830 2.946472 470.0651 2.531525 470.5472 2.537842 471.0294 2.688354 471.5115 2.843628 471.9936 2.985077 472.4757 3.207214 472.9578 3.544250 473.4399 3.727966 473.9221 3.385529 474.4042 2.374329 474.8863 1.661133 475.3684 1.407104 475.8505 1.232544 476.3326 1.131989 476.8148 0.9890440 477.2969 0.5444340 477.7790 0.3404240 478.2611 1.319672 478.7432 1.599792 479.2253 0.9310910 479.7075 0.2593990 480.1896 0.5556340 480.6717 1.147003 481.1538 1.154755 481.6359 0.6965940 482.1180 0.2935790 482.6002 0.3753970 483.0823 0.7441100 483.5644 0.7338560 484.0465 0.1593020 484.5286 8.4839001E-02 485.0107 0.9830020 485.4929 2.284302 485.9750 2.395874 486.4571 0.9560850 486.9392 0.5329590 487.4213 1.206482 487.9034 1.270538 488.3856 1.117859 488.8677 0.7905580 489.3498 0.3978580 489.8319 4.9529999E-02 490.3140 0.5045170 490.7961 0.6040340 491.2783 1.3489000E-02 491.7604 0.5749820 492.2425 0.9562380 492.7246 1.095825 493.2067 0.8280640 493.6888 9.4116002E-02 494.1710 0.7072450 494.6531 0.9340210 495.1352 0.3612370 495.6173 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