#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:27 +0300 (Thu, 26 Apr 2018) $ #$Revision: 547 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000095.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_1000095 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 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 R080118.rod _rod_data_source.block 3500000 _rod_database.code 1000095 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 150.3774 0.0000000E+00 150.8595 1.756104 151.3417 2.356445 151.8238 2.214050 152.3059 0.8569030 152.7880 0.3484800 153.2701 0.8803710 153.7522 0.7369080 154.2344 0.5397340 154.7165 0.9142150 155.1986 4.449860 155.6807 8.973511 156.1628 12.98907 156.6449 15.63992 157.1271 17.49011 157.6092 20.96295 158.0913 26.97424 158.5734 33.25177 159.0555 39.16211 159.5376 44.82031 160.0198 50.57867 160.5019 56.66360 160.9840 62.95236 161.4661 68.93985 161.9482 74.21350 162.4303 79.62491 162.9125 85.77649 163.3946 92.63980 163.8767 99.67062 164.3588 106.6280 164.8409 113.4633 165.3230 120.1388 165.8052 126.3798 166.2873 132.6563 166.7694 139.5670 167.2515 147.3451 167.7336 155.0492 168.2157 161.9676 168.6979 168.6418 169.1800 175.8098 169.6621 183.9298 170.1442 192.6410 170.6263 200.8670 171.1084 207.8480 171.5906 215.5970 172.0727 225.4954 172.5548 236.3251 173.0369 246.3312 173.5190 254.2776 174.0011 260.5044 174.4833 267.7580 174.9654 276.9394 175.4475 286.3932 175.9296 296.0673 176.4117 305.7149 176.8938 315.1654 177.3760 324.3469 177.8581 333.2820 178.3402 340.9559 178.8223 346.4481 179.3044 351.7285 179.7865 357.3917 180.2687 363.4133 180.7508 369.4819 181.2329 375.3120 181.7150 380.9074 182.1971 386.4194 182.6792 391.2914 183.1614 396.5300 183.6435 402.9188 184.1256 410.3956 184.6077 418.0976 185.0898 425.1329 185.5719 431.4717 186.0541 438.7665 186.5362 447.5524 187.0183 457.0078 187.5004 466.7801 187.9825 476.9266 188.4646 486.1903 188.9468 493.0286 189.4289 497.8751 189.9110 502.4263 190.3931 507.8122 190.8752 512.8820 191.3573 515.9041 191.8395 516.6281 192.3216 515.5624 192.8037 513.0453 193.2858 509.2123 193.7679 503.9733 194.2500 496.8469 194.7322 488.2542 195.2143 479.4145 195.6964 470.4464 196.1785 461.0887 196.6606 451.4252 197.1427 441.4338 197.6249 431.4612 198.1070 421.6925 198.5891 411.9154 199.0712 401.5912 199.5533 389.8285 200.0354 378.4435 200.5176 368.6345 200.9997 359.8176 201.4818 350.7220 201.9639 340.3938 202.4460 328.8921 202.9281 317.5370 203.4103 306.6380 203.8924 295.6866 204.3745 284.4280 204.8566 272.9484 205.3387 261.7120 205.8208 251.0861 206.3030 241.0415 206.7851 231.5483 207.2672 223.1601 207.7493 214.7347 208.2314 205.2534 208.7135 195.3432 209.1957 185.4846 209.6778 176.0381 210.1599 166.9682 210.6420 159.0294 211.1241 153.4702 211.6062 147.7824 212.0884 140.1487 212.5705 130.8868 213.0526 121.8834 213.5347 114.8162 214.0168 109.9666 214.4989 105.2715 214.9811 100.8795 215.4632 96.50052 215.9453 91.82388 216.4274 86.86667 216.9095 82.04480 217.3916 77.59399 217.8737 73.59503 218.3559 70.49152 218.8380 69.32141 219.3201 68.36084 219.8022 65.80759 220.2843 61.53162 220.7664 57.36087 221.2486 54.90332 221.7307 53.82654 222.2128 52.73389 222.6949 51.25992 223.1770 49.76663 223.6591 48.65521 224.1413 47.94806 224.6234 47.51599 225.1055 47.33780 225.5876 47.37308 226.0697 47.59756 226.5518 48.12863 227.0340 48.77997 227.5161 49.29892 227.9982 49.68466 228.4803 49.92706 228.9624 49.91263 229.4445 49.77780 229.9267 49.70007 230.4088 49.80365 230.8909 49.95456 231.3730 49.91336 231.8551 49.67664 232.3372 49.24603 232.8194 48.58322 233.3015 47.75848 233.7836 46.93503 234.2657 46.33987 234.7478 45.53345 235.2299 43.35446 235.7121 38.98682 236.1942 34.83337 236.6763 31.80145 237.1584 29.23807 237.6405 26.44351 238.1227 23.09103 238.6048 19.37799 239.0869 15.77341 239.5690 12.10144 240.0511 8.870026 240.5332 6.343872 241.0154 4.152466 241.4975 1.910828 241.9796 0.5523070 242.4617 3.003052 242.9438 4.775757 243.4259 5.323090 243.9081 6.033020 244.3902 7.344543 244.8723 8.735596 245.3544 9.722473 245.8365 10.12234 246.3186 10.06165 246.8008 9.828033 247.2829 9.324982 247.7650 8.766754 248.2471 8.142487 248.7292 7.485168 249.2113 6.836304 249.6935 6.207733 250.1756 5.564026 250.6577 4.835449 251.1398 3.999237 251.6219 3.102112 252.1040 2.102875 252.5862 1.071625 253.0683 9.4848998E-02 253.5504 0.8074040 254.0325 1.725952 254.5146 2.828491 254.9967 4.407593 255.4789 5.588745 255.9610 5.968445 256.4431 6.187103 256.9252 6.816650 257.4073 7.987946 257.8894 9.430634 258.3716 10.80237 258.8537 12.10568 259.3358 13.29984 259.8179 14.44357 260.3000 15.44955 260.7821 16.20718 261.2643 16.70535 261.7464 17.06595 262.2285 17.36789 262.7106 17.55435 263.1927 18.07355 263.6748 19.25168 264.1570 20.55936 264.6391 21.56543 265.1212 22.22281 265.6033 22.68365 266.0854 22.95978 266.5675 22.55231 267.0497 24.12625 267.5318 25.31662 268.0139 26.14401 268.4960 25.50412 268.9781 26.77145 269.4602 27.28183 269.9424 27.76596 270.4245 29.31598 270.9066 28.91565 271.3887 30.45828 271.8708 31.23169 272.3529 32.36371 272.8351 32.73309 273.3172 33.66190 273.7993 35.38492 274.2814 37.41022 274.7635 39.31458 275.2456 41.12894 275.7278 42.77487 276.2099 44.13983 276.6920 45.25037 277.1741 46.28348 277.6562 47.15366 278.1383 48.13171 278.6205 49.73529 279.1026 52.29269 279.5847 54.77942 280.0668 56.44730 280.5489 57.41010 281.0310 58.32422 281.5132 59.42172 281.9953 60.56262 282.4774 61.59918 282.9595 62.55237 283.4416 63.29156 283.9237 63.73334 284.4059 63.89508 284.8880 63.78680 285.3701 63.22977 285.8522 62.65674 286.3343 62.61978 286.8164 63.08807 287.2986 63.40359 287.7807 63.12903 288.2628 62.41302 288.7449 61.79630 289.2270 61.48462 289.7091 61.01791 290.1913 59.82990 290.6734 58.12726 291.1555 56.60107 291.6376 55.72342 292.1197 55.25089 292.6018 54.55533 293.0840 53.53308 293.5661 52.49448 294.0482 51.66818 294.5303 50.97452 295.0124 50.24966 295.4945 49.47064 295.9767 48.61893 296.4588 47.57172 296.9409 46.20523 297.4230 45.11060 297.9051 44.86545 298.3872 44.97934 298.8694 44.87134 299.3515 44.31363 299.8336 43.57727 300.3157 43.03726 300.7978 42.76480 301.2799 42.28552 301.7621 40.96167 302.2442 39.55911 302.7263 38.79877 303.2084 38.85025 303.6905 39.23779 304.1726 39.56516 304.6548 39.85110 305.1369 40.08331 305.6190 40.14609 306.1011 40.23425 306.5832 40.45831 307.0653 40.84818 307.5475 41.49762 308.0296 42.62656 308.5117 44.13464 308.9938 45.19751 309.4759 45.45847 309.9580 45.54129 310.4402 45.78107 310.9223 46.20151 311.4044 46.83978 311.8865 47.72858 312.3686 48.83438 312.8507 50.12350 313.3329 51.89496 313.8150 53.29204 314.2971 53.55725 314.7792 53.20921 315.2613 53.21863 315.7434 54.22589 316.2256 55.67798 316.7077 56.32613 317.1898 55.84589 317.6719 55.51450 318.1540 56.12012 318.6361 57.06152 319.1183 57.64580 319.6004 57.56107 320.0825 57.37790 320.5646 58.02345 321.0467 59.69145 321.5288 60.95230 322.0110 60.90027 322.4931 60.51326 322.9752 60.58139 323.4573 61.24309 323.9394 62.01468 324.4215 62.40054 324.9037 62.40895 325.3858 62.47650 325.8679 62.32567 326.3500 62.20219 326.8321 63.08445 327.3142 63.65850 327.7964 63.93940 328.2785 63.13282 328.7606 63.66636 329.2427 63.62366 329.7248 63.53049 330.2069 64.17267 330.6891 63.38032 331.1712 63.95444 331.6533 63.94394 332.1354 64.16023 332.6175 63.79690 333.0996 63.57597 333.5818 63.87888 334.0639 63.84828 334.5460 63.30955 335.0281 63.37418 335.5102 62.28283 335.9923 62.15334 336.4745 61.72394 336.9566 61.85004 337.4387 62.67934 337.9208 62.58228 338.4029 60.56485 338.8850 57.64241 339.3671 54.68123 339.8492 51.71111 340.3314 49.05202 340.8135 47.07449 341.2956 45.64961 341.7777 44.16687 342.2598 42.49413 342.7419 40.78996 343.2241 39.26297 343.7062 37.85020 344.1883 36.26997 344.6704 34.21477 345.1525 31.91508 345.6346 29.90193 346.1168 28.26859 346.5989 26.75084 347.0810 25.19952 347.5631 23.63573 348.0452 22.07661 348.5273 20.50850 349.0095 18.96220 349.4916 17.37645 349.9737 15.75652 350.4558 14.48155 350.9379 13.83949 351.4200 13.62436 351.9022 13.59520 352.3843 13.99471 352.8664 13.88931 353.3485 12.30626 353.8306 9.613403 354.3127 7.241821 354.7949 5.541962 355.2770 4.354462 355.7591 3.546143 356.2412 3.106384 356.7233 2.659836 357.2054 2.039032 357.6876 1.337967 358.1697 0.7227940 358.6518 0.2274630 359.1339 0.2863620 359.6160 1.030319 360.0981 1.926056 360.5803 2.498764 361.0624 2.458649 361.5445 2.245438 362.0266 2.195831 362.5087 2.300568 362.9908 2.406036 363.4730 2.392792 363.9551 2.346054 364.4372 2.556198 364.9193 3.296799 365.4014 3.821793 365.8835 3.706009 366.3657 3.166351 366.8478 2.605988 367.3299 2.137100 367.8120 1.771225 368.2941 1.566101 368.7762 1.575272 369.2584 1.498001 369.7405 1.256241 370.2226 0.9296110 370.7047 0.5587620 371.1868 0.1600650 371.6689 0.1856540 372.1511 0.3691710 372.6332 0.3830410 373.1153 0.6366120 373.5974 1.389114 374.0795 2.100800 374.5616 2.421844 375.0438 2.486450 375.5259 2.670502 376.0080 3.194748 376.4901 3.949249 376.9722 4.545929 377.4543 4.864410 377.9365 5.182709 378.4186 5.455704 378.9007 5.774048 379.3828 6.295334 379.8649 7.046371 380.3470 7.827393 380.8292 8.343048 381.3113 8.448288 381.7934 8.720795 382.2755 9.301834 382.7576 9.903473 383.2397 10.38948 383.7219 10.74992 384.2040 11.00501 384.6861 11.15210 385.1682 11.20638 385.6503 11.41076 386.1324 12.08486 386.6146 12.55673 387.0967 12.37947 387.5788 12.04541 388.0609 12.30631 388.5430 13.47614 389.0251 14.98784 389.5073 15.64271 389.9894 14.89498 390.4715 14.41440 390.9536 14.56280 391.4357 14.75751 391.9178 14.56126 392.4000 13.98329 392.8821 13.38329 393.3642 13.10043 393.8463 13.14053 394.3284 13.28040 394.8105 13.60762 395.2927 13.93806 395.7748 14.30760 396.2569 14.62067 396.7390 14.69224 397.2211 14.37533 397.7032 13.88252 398.1854 13.74308 398.6675 14.12279 399.1496 14.34959 399.6317 14.08421 400.1138 13.68563 400.5959 13.36272 401.0781 13.15775 401.5602 13.13692 402.0423 13.50501 402.5244 14.20650 403.0065 14.58376 403.4886 14.35715 403.9708 14.08873 404.4529 14.10281 404.9350 14.37622 405.4171 14.87048 405.8992 15.76344 406.3813 16.76769 406.8635 17.35079 407.3456 17.46567 407.8277 17.70782 408.3098 18.49862 408.7919 19.57376 409.2740 20.46854 409.7562 21.12830 410.2383 21.68919 410.7204 21.97049 411.2025 22.14214 411.6846 22.97269 412.1667 24.92969 412.6489 26.97943 413.1310 27.55988 413.6131 26.71376 414.0952 26.34898 414.5773 27.01810 415.0594 28.10916 415.5416 29.18830 416.0237 30.19855 416.5058 31.06291 416.9879 31.73935 417.4700 32.19325 417.9521 32.32990 418.4343 31.83826 418.9164 31.57159 419.3985 31.89620 419.8806 32.54051 420.3627 33.12324 420.8448 33.52699 421.3270 33.84030 421.8091 34.18622 422.2912 34.56626 422.7733 34.86777 423.2554 35.12674 423.7375 35.34131 424.2197 35.42050 424.7018 35.43940 425.1839 35.63467 425.6660 36.20613 426.1481 37.05519 426.6302 37.58418 427.1124 37.36963 427.5945 37.36136 428.0766 37.78670 428.5587 38.41941 429.0408 39.03839 429.5229 39.57072 430.0051 40.09215 430.4872 40.80865 430.9693 41.90039 431.4514 42.49948 431.9335 42.04634 432.4156 41.53200 432.8978 41.30573 433.3799 41.34119 433.8620 41.49147 434.3441 41.67476 434.8262 41.89348 435.3083 42.19498 435.7905 42.66437 436.2726 42.96878 436.7547 42.97632 437.2368 42.77881 437.7189 42.42294 438.2010 41.91281 438.6832 41.27763 439.1653 40.48892 439.6474 39.57913 440.1295 38.66490 440.6116 37.66542 441.0938 36.85593 441.5759 36.60339 442.0580 36.74670 442.5401 36.82094 443.0222 36.94229 443.5043 36.76819 443.9865 35.78419 444.4686 34.07402 444.9507 32.38461 445.4328 31.04642 445.9149 29.97202 446.3970 28.96376 446.8792 28.01041 447.3613 27.13744 447.8434 26.37825 448.3255 25.67918 448.8076 24.95720 449.2897 24.20139 449.7719 23.52371 450.2540 23.06996 450.7361 22.86115 451.2182 22.34369 451.7003 21.41295 452.1824 20.35149 452.6646 19.08287 453.1467 17.79074 453.6288 16.80702 454.1109 16.27522 454.5930 15.98637 455.0751 15.51506 455.5573 14.70827 456.0394 14.01488 456.5215 13.69325 457.0036 13.25752 457.4857 12.28235 457.9678 10.89124 458.4500 9.563751 458.9321 8.677826 459.4142 8.164124 459.8963 7.603806 460.3784 6.993103 460.8605 6.347519 461.3427 5.660034 461.8248 4.937775 462.3069 4.187378 462.7890 3.413345 463.2711 2.624695 463.7532 1.739578 464.2354 0.7837070 464.7175 0.2055510 465.1996 0.2812350 465.6817 0.3748170 466.1638 1.7685000E-02 466.6459 0.7401120 467.1281 1.428925 467.6102 2.171570 468.0923 2.644775 468.5744 2.189774 469.0565 0.9299620 469.5386 0.2133030 470.0208 0.7173000 470.5029 1.846085 470.9850 2.599136 471.4671 2.993286 471.9492 3.124237 472.4313 2.902084 472.9135 2.494110 473.3956 2.059341 473.8777 1.618881 474.3598 1.135086 474.8419 0.5655980 475.3240 7.4265003E-02 475.8062 0.6010740 476.2883 0.7089080 476.7704 1.100754 477.2525 2.116745 477.7346 3.406815 478.2167 4.474228 478.6989 5.220535 479.1810 6.024811 479.6631 7.446869 480.1452 9.650436 480.6273 11.57951 481.1094 12.87022 481.5916 14.24675 482.0737 16.01982 482.5558 18.02724 483.0379 19.97667 483.5200 21.73770 484.0021 23.37471 484.4843 24.98082 484.9664 26.52950 485.4485 28.20679 485.9306 30.17285 486.4127 32.18391 486.8948 34.02650 487.3770 35.76804 487.8591 37.67868 488.3412 39.90509 488.8233 42.38556 489.3054 45.13332 489.7875 48.18581 490.2697 50.92690 490.7518 52.75256 491.2339 54.20009 491.7160 56.43198 492.1981 59.73480 492.6802 62.92876 493.1624 65.33925 493.6445 67.36667 494.1266 69.56609 494.6087 72.06831 495.0908 74.78230 495.5729 77.70735 496.0551 80.82814 496.5372 83.63657 497.0193 85.98280 497.5014 88.23682 497.9835 90.56735 498.4656 92.86395 498.9478 94.98540 499.4299 96.88269 499.9120 98.57941 500.3941 100.0641 500.8762 101.2675 501.3583 102.5783 501.8405 104.2630 502.3226 105.7782 502.8047 106.8572 503.2868 107.6338 503.7689 108.4078 504.2510 109.3832 504.7331 110.2124 505.2152 110.1519 505.6974 109.0509 506.1795 107.9798 506.6616 106.9124 507.1437 106.1988 507.6258 106.5578 508.1079 107.6810 508.5901 107.9088 509.0722 105.7808 509.5543 102.6236 510.0364 100.3562 510.5185 98.98553 511.0006 97.76628 511.4828 96.41066 511.9649 94.95224 512.4470 93.50536 512.9291 92.15430 513.4113 90.54431 513.8934 88.25616 514.3755 85.87164 514.8576 84.07310 515.3397 82.86328 515.8218 81.78146 516.3040 80.50169 516.7861 79.03157 517.2682 77.44719 517.7503 75.59969 518.2324 73.82495 518.7145 72.10439 519.1967 70.48505 519.6788 68.94655 520.1609 67.51868 520.6430 66.35774 521.1251 65.74361 521.6072 65.64389 522.0894 65.00406 522.5715 63.49236 523.0536 61.93750 523.5357 60.54836 524.0178 59.28447 524.4999 58.15544 524.9821 57.18594 525.4642 56.14542 525.9463 54.79626 526.4284 53.24902 526.9105 51.78014 527.3926 50.38364 527.8748 49.03439 528.3569 47.82208 528.8390 46.66911 529.3211 45.24617 529.8032 43.41916 530.2853 41.48189 530.7675 39.61209 531.2496 37.75174 531.7317 35.70647 532.2138 33.40813 532.6959 31.20442 533.1780 29.59070 533.6602 28.71541 534.1423 27.31400 534.6244 24.90730 535.1065 22.57339 535.5886 20.82643 536.0707 19.38893 536.5529 17.78149 537.0350 15.82840 537.5171 13.75816 537.9992 11.98326 538.4813 10.57521 538.9634 9.095810 539.4456 7.262726 539.9277 5.671768 540.4098 4.773315 540.8919 4.294403 541.3740 3.666229 541.8561 2.602051 542.3383 1.441956 542.8204 0.7039950 543.3025 0.3231960 543.7846 0.4019930 544.2667 1.838531 544.7488 3.284302 545.2310 3.821976 545.7131 3.564514 546.1952 3.506454 546.6773 4.071564 547.1594 4.622452 547.6415 4.711258 548.1237 4.453812 548.6058 4.190933 549.0879 4.064331 549.5700 3.912201 550.0521 3.464844 550.5342 2.660446 551.0164 1.733948 551.4985 0.3512270 551.9806 0.7922670 552.4627 0.9933780 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