#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:47:29 +0300 (Thu, 24 May 2018) $ #$Revision: 773 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000271.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_1000271 loop_ _publ_author_name 'Edenharter, A.' 'Nowacki, W.' 'Weibel, M.' _publ_section_title ; Zur struktur und zusammensetzung von cafarsit, cafarsit ein As(III)-oxid, kein arsenat Locality: synthetic Note: Water positions were not determined ; _journal_name_full 'Schweizerische Mineralogische und Petrographische Mitteilungen' _journal_page_first 1 _journal_page_last 16 _journal_volume 57 _journal_year 1977 _chemical_compound_source R080118 _chemical_formula_sum 'As22.36 Ca11.84 Fe5.94 Mn3.4 O81.36 Ti6' _chemical_name_mineral Cafarsite _space_group_IT_number 201 _symmetry_space_group_name_Hall '-P 2ab 2bc 3' _symmetry_space_group_name_H-M 'P n -3 :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 15.984 _cell_length_b 15.984 _cell_length_c 15.984 _cell_volume 4083.724 _exptl_crystal_density_diffrn 3.462 _cod_original_cell_volume 4083.725 _cod_original_sg_symbol_H-M 'P n 3' _cod_original_formula_sum 'As22.36 Ca11.84 Ti6 Fe5.94 Mn3.4 O81.36' _cod_database_code 9012865 _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 R080118.rod _rod_data_source.block 3500000 _rod_database.code 1000271 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 9012865 COD http://www.crystallography.net/cod/9012865.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 150.6896 0.0000000E+00 151.1718 0.8492430 151.6539 0.9623410 152.1360 1.901794 152.6181 0.1554570 153.1002 1.365723 153.5823 1.200745 154.0645 1.274475 154.5466 4.787598 155.0287 8.718079 155.5108 13.88519 155.9929 18.37445 156.4750 20.80951 156.9572 21.90131 157.4393 24.54498 157.9214 30.73737 158.4035 37.82941 158.8856 44.18817 159.3677 48.26843 159.8499 52.76746 160.3320 58.65283 160.8141 65.67822 161.2962 72.47711 161.7783 78.19623 162.2604 83.58228 162.7426 89.25043 163.2247 96.04950 163.7068 102.5805 164.1889 107.8885 164.6710 112.0204 165.1531 116.5991 165.6353 122.5247 166.1174 129.2449 166.5995 136.1662 167.0816 143.0939 167.5637 150.1204 168.0458 157.3701 168.5280 164.7640 169.0101 172.2156 169.4922 179.3920 169.9743 186.5489 170.4564 193.9990 170.9385 202.1827 171.4207 210.5229 171.9028 218.5649 172.3849 226.2504 172.8670 233.7287 173.3491 241.4637 173.8312 249.1187 174.3134 256.0751 174.7955 261.5040 175.2776 266.2416 175.7597 271.1415 176.2418 276.2783 176.7239 281.6768 177.2061 287.9301 177.6882 294.6854 178.1703 300.8476 178.6524 305.8676 179.1345 310.0508 179.6166 313.4518 180.0988 315.8680 180.5809 318.6806 181.0630 323.8932 181.5451 331.0546 182.0272 338.1040 182.5093 342.9320 182.9915 346.9808 183.4736 354.0652 183.9557 364.9874 184.4378 377.1527 184.9199 387.5198 185.4020 396.0752 185.8842 404.1305 186.3663 412.0037 186.8484 419.8528 187.3305 428.1987 187.8126 437.4659 188.2947 446.4809 188.7769 453.2697 189.2590 457.9094 189.7411 461.8741 190.2232 466.3115 190.7053 470.9691 191.1874 474.3106 191.6696 476.1860 192.1517 476.8494 192.6338 476.8265 193.1159 476.1353 193.5980 474.4308 194.0801 471.3833 194.5623 467.1996 195.0444 463.4427 195.5265 460.3857 196.0086 457.5447 196.4907 453.2820 196.9728 447.4777 197.4550 441.1469 197.9371 434.8890 198.4192 428.6467 198.9013 421.4400 199.3834 413.0725 199.8655 404.0090 200.3477 394.8589 200.8298 385.6948 201.3119 376.2201 201.7940 365.7850 202.2761 354.2006 202.7582 344.0643 203.2404 336.2633 203.7225 329.5782 204.2046 320.3375 204.6867 307.9398 205.1688 295.0387 205.6509 283.4706 206.1331 273.3972 206.6152 263.1656 207.0973 252.5119 207.5794 241.6740 208.0615 231.4294 208.5436 221.2120 209.0258 211.1787 209.5079 201.0291 209.9900 190.6284 210.4721 180.8121 210.9542 171.6083 211.4363 163.0479 211.9185 155.2803 212.4006 148.6544 212.8827 141.9117 213.3648 134.2383 213.8469 125.0649 214.3290 116.7251 214.8112 109.4425 215.2933 103.1205 215.7754 97.16656 216.2575 91.49481 216.7396 86.31628 217.2217 81.90845 217.7038 78.60089 218.1860 75.06580 218.6681 71.15314 219.1502 66.98480 219.6323 63.06433 220.1144 59.53125 220.5965 56.08154 221.0787 52.50427 221.5608 48.55225 222.0429 45.20605 222.5250 42.65759 223.0071 40.75909 223.4892 39.07123 223.9714 37.56256 224.4535 36.30212 224.9356 35.38818 225.4177 35.14270 225.8998 34.47400 226.3819 33.19501 226.8641 31.46576 227.3462 29.87610 227.8283 28.41016 228.3104 27.09808 228.7925 25.99677 229.2746 25.19061 229.7568 24.35370 230.2389 23.53400 230.7210 22.64709 231.2031 21.48370 231.6852 20.04883 232.1673 18.32666 232.6495 16.28680 233.1316 13.75769 233.6137 11.27179 234.0958 8.757874 234.5779 6.347107 235.0600 4.556824 235.5422 3.966431 236.0243 3.124268 236.5064 1.262024 236.9885 2.415222 237.4706 5.347778 237.9527 7.382751 238.4349 8.669189 238.9170 9.478210 239.3991 9.517273 239.8812 9.521667 240.3633 9.900574 240.8454 11.15436 241.3276 11.48431 241.8097 10.41266 242.2918 8.581787 242.7739 7.408264 243.2560 7.190674 243.7381 7.167603 244.2203 7.097046 244.7024 7.051331 245.1845 6.750916 245.6666 6.205811 246.1487 5.397949 246.6308 4.230469 247.1130 2.374268 247.5951 0.7036740 248.0772 0.3181150 248.5593 0.2838130 249.0414 1.187561 249.5235 3.717834 250.0057 6.744751 250.4878 8.284180 250.9699 7.339233 251.4520 6.670410 251.9341 7.205505 252.4162 9.169250 252.8984 11.25885 253.3805 13.78894 253.8626 16.20709 254.3447 17.63873 254.8268 17.79974 255.3089 17.56476 255.7911 17.01227 256.2732 16.01660 256.7553 15.71826 257.2374 16.19293 257.7195 17.29675 258.2017 19.04858 258.6838 22.09436 259.1659 24.31915 259.6480 25.03198 260.1301 24.17487 260.6122 23.44293 261.0944 22.71130 261.5765 22.25818 262.0586 22.45770 262.5407 23.57336 263.0228 24.63397 263.5049 25.46063 263.9871 26.05743 264.4692 26.43823 264.9513 26.41248 265.4334 26.47241 265.9155 27.04132 266.3976 28.15991 266.8798 29.73560 267.3619 31.99109 267.8440 34.77118 268.3261 36.55579 268.8082 36.85986 269.2903 37.17969 269.7725 39.01422 270.2546 42.88049 270.7367 45.75214 271.2188 46.88873 271.7009 46.75299 272.1830 47.29413 272.6652 48.62799 273.1473 50.32727 273.6294 52.16785 274.1115 54.17340 274.5936 56.17047 275.0757 58.18158 275.5579 60.14734 276.0400 61.85645 276.5221 63.26935 277.0042 64.56140 277.4863 65.78235 277.9684 66.91479 278.4506 68.15881 278.9327 69.51050 279.4148 71.00391 279.8969 72.90662 280.3790 75.34216 280.8611 77.35260 281.3433 78.28796 281.8254 78.15808 282.3075 78.13763 282.7896 78.28778 283.2717 78.50116 283.7538 78.66675 284.2360 78.79370 284.7181 78.71075 285.2002 78.27667 285.6823 77.52911 286.1644 76.77380 286.6465 76.01538 287.1287 75.28894 287.6108 74.53857 288.0929 73.78015 288.5750 73.40094 289.0571 73.75513 289.5392 74.60132 290.0214 75.03326 290.5035 75.04419 290.9856 74.75140 291.4677 74.20428 291.9498 73.42346 292.4319 72.59387 292.9141 71.74860 293.3962 70.88989 293.8783 70.01294 294.3604 69.13123 294.8425 68.19421 295.3246 66.86572 295.8068 65.40375 296.2889 64.77783 296.7710 65.62598 297.2531 66.96619 297.7352 66.88379 298.2173 65.53644 298.6995 64.30402 299.1816 64.44934 299.6637 65.51038 300.1458 66.48358 300.6279 67.16547 301.1100 67.66736 301.5922 67.86090 302.0743 67.90698 302.5564 68.45490 303.0385 70.41022 303.5206 72.95587 304.0027 74.88147 304.4849 75.92487 304.9670 76.76562 305.4491 77.86194 305.9312 79.21661 306.4133 80.86859 306.8954 83.24493 307.3776 85.75403 307.8597 87.72064 308.3418 89.04065 308.8239 90.28729 309.3060 91.87732 309.7881 93.71692 310.2703 95.70856 310.7524 98.02057 311.2345 100.1466 311.7166 101.5082 312.1987 102.2112 312.6808 103.2156 313.1630 105.3483 313.6451 107.8326 314.1272 109.7960 314.6093 110.1388 315.0914 110.6474 315.5735 112.5524 316.0557 115.5844 316.5378 118.2170 317.0199 119.6211 317.5020 120.4050 317.9841 120.9289 318.4662 120.9881 318.9484 121.3789 319.4305 122.7324 319.9126 124.6801 320.3947 126.2271 320.8768 126.6874 321.3589 126.9563 321.8411 127.4835 322.3232 128.4671 322.8053 129.3954 323.2874 130.3278 323.7695 131.1232 324.2516 131.5559 324.7338 131.0718 325.2159 130.6672 325.6980 130.7753 326.1801 131.6346 326.6622 132.0381 327.1443 131.6752 327.6265 130.9188 328.1086 130.1303 328.5907 129.1966 329.0728 128.3882 329.5549 127.8103 330.0370 127.4754 330.5192 127.1073 331.0013 126.8346 331.4834 126.3800 331.9655 125.5532 332.4476 124.3578 332.9297 122.8023 333.4119 120.7253 333.8940 118.2431 334.3761 116.0534 334.8582 114.3759 335.3403 112.8040 335.8224 111.1513 336.3046 109.3927 336.7867 107.5428 337.2688 105.6979 337.7509 103.6937 338.2330 100.9427 338.7151 97.18958 339.1973 93.53558 339.6794 90.47708 340.1615 88.10910 340.6436 85.30151 341.1257 81.98032 341.6078 78.48071 342.0899 75.25308 342.5721 72.40570 343.0542 69.48453 343.5363 66.30685 344.0184 63.02118 344.5005 60.26202 344.9826 58.14359 345.4648 55.93945 345.9469 52.79880 346.4290 48.83167 346.9111 45.42047 347.3932 42.86316 347.8753 40.87543 348.3575 39.19025 348.8396 37.77148 349.3217 36.15353 349.8038 33.82028 350.2859 31.08728 350.7680 28.77621 351.2502 27.04919 351.7323 25.47324 352.2144 23.50888 352.6965 21.26660 353.1786 19.16150 353.6607 17.63779 354.1429 16.26019 354.6250 14.31485 355.1071 11.75409 355.5892 9.450195 356.0713 8.211914 356.5534 7.642853 357.0356 7.157928 357.5177 6.721802 357.9998 6.142242 358.4819 5.140167 358.9640 3.809937 359.4461 2.733429 359.9283 2.525787 360.4104 2.530273 360.8925 2.144379 361.3746 0.8619380 361.8567 0.1950990 362.3388 0.3429260 362.8210 7.5255997E-02 363.3031 0.2561040 363.7852 0.1365970 364.2673 0.7599490 364.7494 1.560791 365.2315 2.686493 365.7137 3.431091 366.1958 3.259827 366.6779 2.756287 367.1600 2.614105 367.6421 3.774536 368.1242 4.407104 368.6064 3.668762 369.0885 1.442383 369.5706 0.5002140 370.0527 2.036163 370.5348 3.925751 371.0169 4.810089 371.4991 4.162201 371.9812 3.345551 372.4633 2.264954 372.9454 1.078979 373.4275 0.4226990 373.9096 0.6665650 374.3918 0.7913510 374.8739 0.2398990 375.3560 1.198578 375.8381 2.365936 376.3202 3.261353 376.8023 3.881012 377.2845 4.113220 377.7666 3.866394 378.2487 3.740601 378.7308 3.969666 379.2129 4.497345 379.6950 5.015900 380.1772 5.524323 380.6593 6.014435 381.1414 6.395020 381.6235 6.700439 382.1056 7.275879 382.5877 8.294067 383.0699 9.480865 383.5520 10.31531 384.0341 10.82272 384.5162 11.22830 384.9983 11.59897 385.4804 11.98157 385.9626 12.57153 386.4447 13.45901 386.9268 14.16800 387.4089 13.93484 387.8910 13.13928 388.3731 12.65378 388.8553 13.28409 389.3374 14.13544 389.8195 14.15741 390.3016 13.40945 390.7837 12.93732 391.2658 13.85873 391.7480 15.20743 392.2301 15.94174 392.7122 15.28543 393.1943 14.65167 393.6764 14.93552 394.1585 15.80624 394.6407 16.32187 395.1228 15.66138 395.6049 14.96649 396.0870 14.86447 396.5691 15.65488 397.0512 16.31277 397.5334 16.45367 398.0155 16.41843 398.4976 16.63483 398.9797 17.30508 399.4618 18.05222 399.9439 18.87106 400.4261 19.75687 400.9082 20.43073 401.3903 20.60211 401.8724 20.82758 402.3545 21.48840 402.8366 22.81360 403.3188 24.07281 403.8009 25.27786 404.2830 26.37070 404.7651 27.09879 405.2472 27.22772 405.7293 27.65982 406.2115 28.97757 406.6936 31.21628 407.1757 32.69202 407.6578 33.25406 408.1399 33.47360 408.6220 33.95889 409.1042 34.74811 409.5863 35.75763 410.0684 36.99759 410.5505 38.39246 411.0326 39.75357 411.5147 41.09521 411.9969 42.63565 412.4790 44.96066 412.9611 47.57117 413.4432 49.00195 413.9253 48.75735 414.4074 48.48038 414.8896 50.13223 415.3717 53.14050 415.8538 56.13531 416.3359 58.68027 416.8180 60.69461 417.3001 61.80310 417.7823 62.07745 418.2644 62.56509 418.7465 64.22403 419.2286 66.19699 419.7107 67.61804 420.1928 67.62045 420.6750 68.00305 421.1571 69.74857 421.6392 72.38193 422.1213 74.66479 422.6034 76.75198 423.0855 77.95163 423.5677 77.66635 424.0498 75.18384 424.5319 73.92038 425.0140 75.15283 425.4961 77.13541 425.9782 78.21045 426.4604 77.68219 426.9425 77.59909 427.4246 78.33289 427.9067 79.58292 428.3888 80.17679 428.8709 79.96420 429.3531 79.63281 429.8352 79.47012 430.3173 79.44452 430.7994 79.91049 431.2815 81.07352 431.7636 82.25629 432.2458 82.25372 432.7279 81.02753 433.2100 80.00342 433.6921 79.80203 434.1742 80.09808 434.6563 79.70789 435.1385 78.60397 435.6206 77.23267 436.1027 75.89633 436.5848 74.61783 437.0669 73.51016 437.5490 72.72781 438.0312 71.78757 438.5133 69.96210 438.9954 67.50226 439.4775 65.10281 439.9596 62.98343 440.4417 61.20593 440.9239 59.92453 441.4060 59.14224 441.8881 58.40433 442.3702 57.56970 442.8523 56.60672 443.3344 55.46820 443.8166 53.66769 444.2987 52.25803 444.7808 52.27048 445.2629 52.98553 445.7450 52.33319 446.2271 47.77060 446.7093 43.65033 447.1914 41.99765 447.6735 44.08215 448.1556 44.50482 448.6377 42.13293 449.1198 38.88989 449.6020 36.69424 450.0841 36.06149 450.5662 35.42438 451.0483 34.59134 451.5304 33.59543 452.0125 32.51239 452.4947 31.29886 452.9768 30.07483 453.4589 28.86734 453.9410 27.67709 454.4231 26.78259 454.9052 26.26932 455.3874 25.74100 455.8695 24.61621 456.3516 22.96844 456.8337 21.34677 457.3158 19.87845 457.7979 18.56171 458.2801 17.48450 458.7622 16.60730 459.2443 15.62930 459.7264 14.31650 460.2085 12.81195 460.6906 11.25818 461.1728 9.635986 461.6549 8.180298 462.1370 7.250153 462.6191 6.565216 463.1012 5.726349 463.5833 4.143860 464.0655 2.790894 464.5476 2.364075 465.0297 2.723206 465.5118 2.675781 465.9939 1.551880 466.4760 0.1771240 466.9582 0.9960020 467.4403 1.792084 467.9224 2.665283 468.4045 3.769287 468.8866 4.897583 469.3687 5.771606 469.8509 6.385590 470.3330 6.720764 470.8151 6.653961 471.2972 6.244476 471.7793 6.186096 472.2614 6.584076 472.7436 7.022675 473.2257 7.292633 473.7078 7.393829 474.1899 7.011688 474.6720 5.985382 475.1541 4.836548 475.6363 4.416260 476.1184 4.622833 476.6005 4.819916 477.0826 5.001404 477.5647 4.873779 478.0468 3.648621 478.5290 1.447113 479.0111 0.6288760 479.4932 1.543274 479.9753 2.008942 480.4574 2.909760 480.9395 4.528442 481.4217 6.192810 481.9038 7.477722 482.3859 8.517303 482.8680 9.483429 483.3501 9.817902 483.8322 10.68170 484.3144 12.92862 484.7965 16.40305 485.2786 19.15570 485.7607 19.97552 486.2428 20.68686 486.7249 22.22772 487.2071 25.03488 487.6892 27.70425 488.1713 30.34927 488.6534 32.77792 489.1355 34.63370 489.6176 35.60101 490.0998 37.02011 490.5819 39.39694 491.0640 42.51501 491.5461 45.14587 492.0282 47.26105 492.5103 49.28223 492.9925 51.39011 493.4746 53.63846 493.9567 56.15613 494.4388 59.04327 494.9209 61.91754 495.4030 64.33615 495.8852 66.41125 496.3673 68.51566 496.8494 70.78445 497.3315 73.09274 497.8136 75.28873 498.2957 77.41599 498.7779 79.56558 499.2600 82.11487 499.7421 84.50757 500.2242 86.27072 500.7063 87.22546 501.1884 88.22772 501.6706 89.62244 502.1527 91.15518 502.6348 92.54092 503.1169 93.68787 503.5990 94.76944 504.0811 95.84882 504.5633 96.87729 505.0454 97.73871 505.5275 98.61533 506.0096 98.96085 506.4917 98.29437 506.9738 96.44821 507.4560 95.77975 507.9381 96.65225 508.4202 97.71524 508.9023 97.38931 509.3844 95.76767 509.8665 94.50726 510.3487 93.97629 510.8308 93.83167 511.3129 93.58105 511.7950 93.23547 512.2772 92.83725 512.7593 92.53513 513.2414 92.12781 513.7235 91.16724 514.2056 89.68768 514.6877 88.51315 515.1699 88.64804 515.6520 89.07672 516.1341 88.82089 516.6162 87.34793 517.0983 85.78909 517.5804 84.50949 518.0626 83.36908 518.5447 82.14166 519.0268 80.72098 519.5089 79.27087 519.9910 77.78152 520.4731 76.26086 520.9553 74.97629 521.4374 74.24850 521.9195 73.30359 522.4016 71.49396 522.8837 68.48712 523.3658 66.67596 523.8480 66.50809 524.3301 66.57852 524.8122 64.85312 525.2943 61.47382 525.7764 58.22794 526.2585 55.52530 526.7407 53.29782 527.2228 51.54800 527.7049 50.21564 528.1870 48.91953 528.6691 47.75571 529.1512 46.35672 529.6334 44.07916 530.1155 40.81097 530.5976 37.54065 531.0797 34.58890 531.5618 32.03119 532.0439 30.01807 532.5261 29.07950 533.0082 28.01117 533.4903 26.21597 533.9724 24.02707 534.4545 22.19055 534.9366 21.29376 535.4188 20.18542 535.9009 18.58157 536.3830 16.53232 536.8651 14.68555 537.3472 12.97342 537.8293 11.46176 538.3115 10.27203 538.7936 9.440460 539.2757 8.475311 539.7578 7.264587 540.2399 6.200348 540.7220 6.005524 541.2042 6.513184 541.6863 6.718567 542.1684 6.091919 542.6505 5.268555 543.1326 5.226807 543.6147 5.801147 544.0969 6.372498 544.5790 6.471283 545.0611 6.470032 545.5432 6.683044 546.0253 7.141144 546.5074 7.635040 546.9896 7.789398 547.4717 8.102692 547.9538 8.994904 548.4359 11.29202 548.9180 13.13766 549.4001 13.95926 549.8823 14.39178 550.3644 15.54855 550.8465 17.88821 551.3286 20.12674 551.8107 21.94843 552.2928 23.40744 552.7750 24.71201 553.2571 25.76556 553.7392 27.16919 554.2213 29.58826 554.7034 32.78232 555.1855 35.42438 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