#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:42:26 +0300 (Thu, 07 Jun 2018) $ #$Revision: 941 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000412.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_1000412 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 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 R070182.rod _rod_data_source.block 3500000 _rod_database.code 1000412 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 202.8254 0.0000000E+00 203.3075 4.664063 203.7896 10.89258 204.2717 17.02734 204.7538 26.77344 205.2360 41.50391 205.7181 50.81445 206.2002 45.24023 206.6823 20.77930 207.1644 4.333984 207.6465 0.9648440 208.1287 1.787109 208.6108 4.027344 209.0929 4.574219 209.5750 7.152344 210.0571 15.29297 210.5392 31.35742 211.0214 41.93555 211.5035 44.06445 211.9856 40.81250 212.4677 43.77734 212.9498 56.23242 213.4319 69.04102 213.9140 77.20312 214.3962 80.35938 214.8783 81.47852 215.3604 79.96680 215.8425 76.90820 216.3246 75.83594 216.8067 77.08008 217.2889 79.55273 217.7710 82.67773 218.2531 86.30859 218.7352 90.32617 219.2173 95.18945 219.6994 100.1309 220.1816 100.9707 220.6637 94.41602 221.1458 88.76367 221.6279 89.11133 222.1100 97.00781 222.5921 107.7539 223.0743 125.4473 223.5564 145.8066 224.0385 146.9648 224.5206 115.6797 225.0027 84.46680 225.4848 75.95508 225.9670 103.5820 226.4491 122.7207 226.9312 130.3320 227.4133 127.3633 227.8954 116.6172 228.3775 91.04492 228.8597 68.16016 229.3418 59.48242 229.8239 71.12695 230.3060 82.23242 230.7881 90.26172 231.2702 96.01758 231.7524 103.4414 232.2345 112.7715 232.7166 121.9883 233.1987 129.3164 233.6808 133.0234 234.1629 137.5645 234.6451 144.1543 235.1272 151.5586 235.6093 155.3691 236.0914 155.4141 236.5735 152.1523 237.0556 146.1133 237.5378 138.1367 238.0199 125.9492 238.5020 107.3438 238.9841 84.98438 239.4662 69.70508 239.9483 68.26562 240.4305 65.70117 240.9126 52.97070 241.3947 21.61133 241.8768 0.1269530 242.3589 7.167969 242.8410 3.751953 243.3232 1.712891 243.8053 2.013672 244.2874 2.750000 244.7695 4.248047 245.2516 11.32422 245.7337 8.812500 246.2159 8.763672 246.6980 34.99414 247.1801 47.94531 247.6622 37.33594 248.1443 28.52734 248.6264 36.18164 249.1086 75.68359 249.5907 93.40820 250.0728 78.53320 250.5549 44.41992 251.0370 27.45703 251.5191 36.79297 252.0013 49.63867 252.4834 54.85547 252.9655 45.46484 253.4476 48.82227 253.9297 72.79102 254.4118 106.3340 254.8940 124.0566 255.3761 117.3398 255.8582 109.9492 256.3403 111.9609 256.8224 126.0625 257.3046 139.8184 257.7867 154.2266 258.2688 167.8398 258.7509 177.0156 259.2330 179.8945 259.7151 180.8164 260.1973 181.3320 260.6794 180.1484 261.1615 177.3086 261.6436 170.1582 262.1257 163.6816 262.6078 167.0977 263.0900 183.8770 263.5721 203.2617 264.0542 221.7383 264.5363 239.8672 265.0184 259.3008 265.5005 281.8262 265.9827 305.0762 266.4648 324.3086 266.9469 335.1699 267.4290 355.1172 267.9111 397.4512 268.3932 465.5371 268.8754 497.2305 269.3575 480.2930 269.8396 443.2598 270.3217 422.3379 270.8038 421.4961 271.2859 421.0742 271.7681 412.2188 272.2502 395.1992 272.7323 388.6738 273.2144 395.8770 273.6965 408.4727 274.1786 418.9258 274.6608 427.7129 275.1429 432.6191 275.6250 430.6738 276.1071 422.8105 276.5892 415.9883 277.0714 410.8945 277.5535 408.2422 278.0356 408.6680 278.5177 412.1953 278.9998 417.7129 279.4819 426.2793 279.9641 436.2793 280.4462 440.6543 280.9283 439.3906 281.4104 432.2383 281.8925 418.0801 282.3746 396.9590 282.8568 373.7012 283.3389 348.2090 283.8210 322.6367 284.3031 302.7285 284.7852 289.2188 285.2673 279.7832 285.7495 274.4023 286.2316 273.0508 286.7137 272.2129 287.1958 273.5254 287.6779 272.6406 288.1600 255.7871 288.6422 222.5430 289.1243 193.6504 289.6064 186.4199 290.0885 196.0547 290.5706 198.2363 291.0527 189.1719 291.5349 174.4688 292.0170 161.8555 292.4991 151.0039 292.9812 141.7578 293.4633 135.5820 293.9454 130.9258 294.4276 122.7500 294.9097 110.3594 295.3918 96.51758 295.8739 83.23633 296.3560 71.10742 296.8381 62.47656 297.3203 60.49609 297.8024 62.53711 298.2845 65.04883 298.7666 68.54883 299.2487 67.62891 299.7308 50.80664 300.2130 24.24023 300.6951 5.982422 301.1772 6.685547 301.6593 17.87109 302.1414 30.72656 302.6235 44.81250 303.1057 54.18750 303.5878 49.39648 304.0699 36.99023 304.5520 29.06641 305.0341 34.08203 305.5162 41.25000 305.9984 37.35938 306.4805 24.02930 306.9626 12.52734 307.4447 13.83008 307.9268 20.56250 308.4089 22.67578 308.8911 15.52344 309.3732 6.417969 309.8553 0.7832030 310.3374 5.595703 310.8195 6.203125 311.3016 1.070313 311.7838 8.224609 312.2659 21.85156 312.7480 42.90820 313.2301 60.18359 313.7122 61.31055 314.1943 53.95117 314.6765 54.01562 315.1586 80.81055 315.6407 108.7773 316.1228 118.8359 316.6049 103.0391 317.0870 93.20117 317.5692 114.4219 318.0513 147.7773 318.5334 166.5391 319.0155 145.3398 319.4976 122.2441 319.9797 113.9648 320.4619 122.5625 320.9440 134.1035 321.4261 152.4023 321.9082 167.8359 322.3903 171.1367 322.8724 153.7109 323.3546 130.1172 323.8367 100.3613 324.3188 64.95312 324.8009 34.91602 325.2830 12.31836 325.7651 4.037109 326.2473 14.72656 326.7294 8.658203 327.2115 8.859375 327.6936 22.97266 328.1757 46.48047 328.6578 58.35156 329.1400 44.90430 329.6221 30.16211 330.1042 23.94141 330.5863 30.02734 331.0684 38.55859 331.5505 56.95117 332.0327 76.85742 332.5148 78.63281 332.9969 51.34180 333.4790 22.01758 333.9611 0.1855470 334.4432 10.75391 334.9254 24.91406 335.4075 43.31055 335.8896 62.55273 336.3717 78.69141 336.8538 92.28320 337.3359 99.57617 337.8180 96.69727 338.3001 83.99219 338.7823 81.90430 339.2644 95.33984 339.7465 110.6191 340.2286 114.2656 340.7107 105.1484 341.1928 93.11328 341.6750 78.89258 342.1571 64.09766 342.6392 55.31836 343.1213 53.75391 343.6034 53.13672 344.0855 48.52344 344.5677 40.14258 345.0498 32.94922 345.5319 26.36133 346.0140 23.21680 346.4961 31.66992 346.9782 51.14844 347.4604 69.71094 347.9425 74.11133 348.4246 71.03516 348.9067 88.67383 349.3888 132.0215 349.8709 178.5703 350.3531 196.1055 350.8352 192.0664 351.3173 194.0840 351.7994 218.0176 352.2815 254.0176 352.7636 286.0625 353.2458 313.8984 353.7279 342.0605 354.2100 371.1523 354.6921 403.2949 355.1742 443.1309 355.6563 501.5020 356.1385 558.3633 356.6206 589.0273 357.1027 598.8125 357.5848 613.4570 358.0669 652.1836 358.5490 701.4668 359.0312 748.5879 359.5133 790.7988 359.9954 833.0605 360.4775 879.8516 360.9596 929.4746 361.4417 977.0898 361.9239 1016.033 362.4060 1057.117 362.8881 1106.322 363.3702 1164.906 363.8523 1228.818 364.3344 1299.334 364.8166 1373.643 365.2987 1449.312 365.7808 1523.051 366.2629 1598.586 366.7450 1679.379 367.2271 1765.230 367.7093 1843.738 368.1914 1908.164 368.6735 1968.062 369.1556 2030.248 369.6377 2093.262 370.1198 2158.301 370.6020 2233.658 371.0841 2311.908 371.5662 2366.387 372.0483 2386.725 372.5304 2394.492 373.0125 2397.135 373.4947 2392.574 373.9768 2389.191 374.4589 2392.525 374.9410 2392.666 375.4231 2371.740 375.9052 2322.771 376.3874 2273.701 376.8695 2236.043 377.3516 2209.266 377.8337 2168.754 378.3158 2111.930 378.7979 2049.361 379.2801 1990.670 379.7622 1935.605 380.2443 1885.508 380.7264 1841.266 381.2085 1801.076 381.6906 1759.557 382.1728 1716.564 382.6549 1673.656 383.1370 1630.764 383.6191 1587.643 384.1012 1546.488 384.5833 1506.549 385.0655 1471.730 385.5476 1450.965 386.0297 1439.826 386.5118 1425.869 386.9939 1404.262 387.4760 1377.502 387.9582 1347.205 388.4403 1312.814 388.9224 1279.297 389.4045 1253.477 389.8866 1230.336 390.3687 1203.572 390.8509 1169.684 391.3330 1136.939 391.8151 1112.354 392.2972 1093.355 392.7793 1071.736 393.2614 1043.873 393.7436 1011.838 394.2257 974.8516 394.7078 927.9102 395.1899 888.0605 395.6720 862.9473 396.1541 848.0918 396.6363 836.3711 397.1184 833.8301 397.6005 826.6074 398.0826 806.2832 398.5647 769.9023 399.0468 742.7227 399.5290 735.2695 400.0111 733.4375 400.4932 725.6172 400.9753 698.0684 401.4574 683.3945 401.9395 689.1484 402.4217 711.1309 402.9038 729.0801 403.3859 740.9258 403.8680 751.9609 404.3501 763.8613 404.8322 774.7910 405.3144 793.1758 405.7965 820.7695 406.2786 853.2598 406.7607 884.4199 407.2428 914.3848 407.7249 941.8262 408.2071 965.0938 408.6892 985.0098 409.1713 1004.941 409.6534 1024.814 410.1355 1050.277 410.6176 1087.467 411.0998 1133.869 411.5819 1177.088 412.0640 1213.670 412.5461 1245.973 413.0282 1282.998 413.5103 1322.291 413.9925 1349.201 414.4746 1348.693 414.9567 1332.613 415.4388 1319.150 415.9209 1309.904 416.4030 1300.117 416.8852 1292.299 417.3673 1280.580 417.8494 1255.312 418.3315 1201.406 418.8136 1142.262 419.2957 1089.906 419.7779 1044.906 420.2600 1006.357 420.7421 980.6914 421.2242 958.1582 421.7063 932.1621 422.1884 902.1875 422.6706 866.9629 423.1527 818.8672 423.6348 766.0742 424.1169 723.7656 424.5990 703.9199 425.0811 685.4375 425.5633 659.4609 426.0454 622.9082 426.5275 597.4336 427.0096 586.1016 427.4917 582.5703 427.9738 583.0742 428.4560 593.3828 428.9381 593.6504 429.4202 579.0078 429.9023 552.6680 430.3844 524.9863 430.8665 495.7852 431.3487 467.4141 431.8308 440.2656 432.3129 414.3184 432.7950 394.3125 433.2771 381.4688 433.7592 372.2969 434.2414 362.7871 434.7235 353.1172 435.2056 343.1816 435.6877 331.8008 436.1698 321.3477 436.6519 318.1543 437.1341 322.0410 437.6162 326.2109 438.0983 327.0293 438.5804 324.7188 439.0625 317.5820 439.5446 302.7227 440.0268 292.2070 440.5089 303.6426 440.9910 327.1484 441.4731 342.2852 441.9552 335.1270 442.4373 320.2832 442.9195 302.7051 443.4016 282.9102 443.8837 271.7402 444.3658 280.6602 444.8479 295.5352 445.3300 305.0156 445.8122 302.3945 446.2943 299.6602 446.7764 299.0977 447.2585 300.4180 447.7406 301.0605 448.2227 308.4199 448.7049 307.9824 449.1870 292.7695 449.6691 259.1113 450.1512 235.2520 450.6333 227.7305 451.1154 223.7578 451.5976 210.1152 452.0797 182.8809 452.5618 161.7871 453.0439 153.4805 453.5260 152.0312 454.0081 135.7422 454.4903 102.0332 454.9724 70.94141 455.4545 51.90039 455.9366 44.57617 456.4187 49.31055 456.9008 67.74414 457.3830 87.52539 457.8651 90.86523 458.3472 82.45508 458.8293 77.94336 459.3114 85.96289 459.7935 96.14062 460.2757 92.98633 460.7578 78.94922 461.2399 67.08594 461.7220 69.16016 462.2041 75.18555 462.6862 74.77930 463.1684 64.97656 463.6505 56.70898 464.1326 59.68750 464.6147 66.48047 465.0968 67.82031 465.5789 63.21680 466.0611 51.11328 466.5432 25.70508 467.0253 10.72461 467.5074 37.13477 467.9895 48.84570 468.4716 51.30859 468.9538 45.82617 469.4359 25.82812 469.9180 13.10938 470.4001 10.54102 470.8822 13.56445 471.3643 15.81641 471.8465 18.26367 472.3286 17.95508 472.8107 12.87109 473.2928 4.667969 473.7749 2.091797 474.2570 6.193359 474.7392 11.68359 475.2213 15.35742 475.7034 17.21289 476.1855 16.00391 476.6676 10.27734 477.1497 5.283203 477.6319 11.04688 478.1140 23.93359 478.5961 32.49805 479.0782 28.95312 479.5603 20.03125 480.0424 13.77539 480.5246 9.632813 481.0067 3.667969 481.4888 10.52148 481.9709 25.23828 482.4530 33.25195 482.9352 31.55664 483.4173 26.62891 483.8994 18.39648 484.3815 8.736328 484.8636 0.6328130 485.3457 6.748047 485.8279 11.25000 486.3100 12.02539 486.7921 8.855469 487.2742 3.068359 487.7563 9.050781 488.2384 20.96094 488.7206 28.90820 489.2027 31.56836 489.6848 35.41211 490.1669 42.52148 490.6490 49.25586 491.1311 48.62305 491.6133 39.26562 492.0954 31.29492 492.5775 25.87500 493.0596 24.46875 493.5417 37.11719 494.0238 63.75000 494.5060 86.15234 494.9881 82.85352 495.4702 64.68555 495.9523 61.44141 496.4344 79.16016 496.9165 99.93359 497.3987 107.2891 497.8808 104.7891 498.3629 99.01172 498.8450 86.82812 499.3271 77.47852 499.8092 81.99805 500.2914 97.34375 500.7735 104.9512 501.2556 92.56055 501.7377 74.96680 502.2198 61.69141 502.7019 57.93164 503.1841 48.80469 503.6662 23.55859 504.1483 3.826172 504.6304 16.81445 505.1125 7.457031 505.5946 3.751953 506.0768 15.43359 506.5589 26.57617 507.0410 31.80469 507.5231 28.24023 508.0052 25.89062 508.4873 32.38281 508.9695 47.51758 509.4516 52.03125 509.9337 43.70117 510.4158 32.60352 510.8979 28.53125 511.3800 31.20312 511.8622 41.10156 512.3443 63.63281 512.8264 85.57227 513.3085 84.21875 513.7906 65.99023 514.2728 53.74805 514.7549 76.27539 515.2370 100.3535 515.7191 90.91602 516.2012 43.60547 516.6833 4.687500 517.1655 1.783203 517.6476 13.57812 518.1297 21.83984 518.6118 19.93555 519.0939 18.26367 519.5760 19.34961 520.0582 21.69922 520.5403 21.33203 521.0224 8.816406 521.5045 6.669922 521.9866 24.82031 522.4688 63.15430 522.9509 89.35742 523.4330 100.7148 523.9151 105.9844 524.3972 110.4609 524.8793 113.2363 525.3615 114.0312 525.8436 111.3770 526.3257 113.7871 526.8078 143.6855 527.2899 194.1309 527.7720 226.6113 528.2542 214.9648 528.7363 184.2012 529.2184 166.4551 529.7005 160.0000 530.1826 155.2871 530.6647 145.5547 531.1469 136.3438 531.6290 133.1914 532.1111 138.2324 532.5932 141.7344 533.0753 140.5410 533.5574 136.4062 534.0396 131.0527 534.5217 120.6270 535.0038 115.0898 535.4859 118.3301 535.9680 126.8789 536.4501 130.9902 536.9323 128.1465 537.4144 127.3828 537.8965 131.2207 538.3786 139.3613 538.8607 152.3359 539.3428 171.4570 539.8250 189.7070 540.3071 201.0586 540.7892 205.3984 541.2713 203.6602 541.7534 193.6309 542.2355 183.3184 542.7177 187.2891 543.1998 200.6875 543.6819 208.8066 544.1640 198.3145 544.6461 184.5352 545.1282 183.4785 545.6104 193.2793 546.0925 201.2871 546.5746 202.6914 547.0567 199.2090 547.5388 189.1211 548.0209 166.8027 548.5031 157.4004 548.9852 174.6309 549.4673 203.0566 549.9494 226.8145 550.4315 251.1504 550.9136 261.0996 551.3958 249.4395 551.8779 223.3789 552.3600 204.7090 552.8421 194.4316 553.3242 187.1660 553.8063 181.6582 554.2885 177.5234 554.7706 171.0156 555.2527 161.8984 555.7348 153.9531 556.2169 153.5664 556.6990 156.9961 557.1812 153.1973 557.6633 138.7988 558.1454 124.3301 558.6275 124.1016 559.1096 130.5547 559.5917 130.1504 560.0739 107.0762 560.5560 85.82422 561.0381 80.97852 561.5202 89.08398 562.0023 94.25195 562.4844 86.08984 562.9666 80.26562 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