#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:02:52 +0300 (Thu, 26 Apr 2018) $ #$Revision: 629 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000165.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_1000165 loop_ _publ_author_name 'Mills, S. J.' 'Kampf, A. R.' 'Raudsepp, M.' 'Birch, W. D.' _publ_section_title ; The crystal structure of waylandite from Wheal Remfry, Cornwall, United Kingdom ; _journal_name_full 'Mineralogy and Petrology' _journal_page_first 249 _journal_page_last 253 _journal_paper_doi 10.1007/s00710-010-0133-7 _journal_volume 100 _journal_year 2010 _chemical_compound_source 'Wheal Remfry, Cornwall, United Kingdom' _chemical_formula_sum 'Al3 Bi0.49 Ca0.23 H6 O14 P1.8 Si0.2 Sr0.28' _chemical_name_mineral Waylandite _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 7.0059 _cell_length_b 7.0059 _cell_length_c 16.3431 _cell_volume 694.693 _exptl_crystal_density_diffrn 3.646 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum '(Bi.49 Sr.28 Ca.23) Al3 (P1.8 Si.2) O14 H6' _cod_database_code 9014333 _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 R130361.rod _rod_data_source.block 3500000 _rod_database.code 1000165 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 9014333 COD http://www.crystallography.net/cod/9014333.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 104.2167 0.0000000E+00 104.6988 0.5775150 105.1810 0.8359380 105.6631 1.034241 106.1452 1.613220 106.6273 2.315613 107.1094 3.220642 107.5915 4.567200 108.0737 4.957886 108.5558 4.299072 109.0379 3.047852 109.5200 1.815247 110.0021 0.8307500 110.4842 0.1096800 110.9664 3.3875000E-02 111.4485 0.6441040 111.9306 1.677979 112.4127 3.105530 112.8948 4.575867 113.3769 5.928223 113.8591 6.743347 114.3412 6.531616 114.8233 6.413818 115.3054 6.595154 115.7875 6.926147 116.2696 7.122498 116.7517 7.053345 117.2339 7.047302 117.7160 7.382996 118.1981 8.243896 118.6802 9.729187 119.1623 10.12390 119.6444 9.538208 120.1266 10.44080 120.6087 12.54797 121.0908 14.73083 121.5729 15.45093 122.0550 14.27075 122.5371 12.48267 123.0193 11.15112 123.5014 10.37720 123.9835 9.840088 124.4656 9.469788 124.9477 9.061707 125.4298 8.367432 125.9120 7.249939 126.3941 5.901062 126.8762 4.672119 127.3583 3.514709 127.8404 2.574158 128.3225 1.857544 128.8047 1.297058 129.2868 0.8162840 129.7689 0.3673710 130.2510 2.0508001E-02 130.7331 8.4595002E-02 131.2152 0.9628910 131.6974 1.550171 132.1795 0.9040530 132.6616 0.5822140 133.1437 1.886414 133.6258 2.028870 134.1079 0.7164310 134.5901 0.2211300 135.0722 1.311279 135.5543 2.440430 136.0364 2.672729 136.5185 1.944519 137.0006 0.8366700 137.4828 3.2226998E-02 137.9649 0.6177980 138.4470 1.148254 138.9291 1.461060 139.4112 1.794983 139.8933 2.473083 140.3755 3.605469 140.8576 4.925720 141.3397 6.408875 141.8218 8.077881 142.3039 8.858398 142.7860 7.343384 143.2681 4.349609 143.7503 3.000244 144.2324 4.984070 144.7145 7.719971 145.1966 8.913513 145.6787 8.529114 146.1608 7.550598 146.6430 6.728943 147.1251 6.082092 147.6072 5.393860 148.0893 4.435791 148.5714 3.534363 149.0535 2.932434 149.5357 2.670959 150.0178 2.509766 150.4999 2.043518 150.9820 0.9647220 151.4641 0.2608640 151.9462 0.1077880 152.4284 0.2339480 152.9105 0.5050660 153.3926 0.8580930 153.8747 1.201538 154.3568 1.302002 154.8389 0.8950200 155.3211 0.5358280 155.8032 9.2101999E-02 156.2853 0.2478640 156.7674 0.2052000 157.2495 0.3752440 157.7316 1.347717 158.2138 2.097107 158.6959 2.748596 159.1780 3.084656 159.6601 2.609497 160.1422 1.734924 160.6243 1.465149 161.1065 2.504517 161.5886 4.539490 162.0707 6.229797 162.5528 7.257080 163.0349 7.890869 163.5170 8.040771 163.9991 7.771240 164.4813 7.745605 164.9634 8.635071 165.4455 9.992859 165.9276 10.76562 166.4097 10.41736 166.8918 9.776672 167.3740 9.947510 167.8561 11.15314 168.3382 12.08081 168.8203 11.46533 169.3024 10.25275 169.7845 9.587646 170.2667 10.05835 170.7488 11.24335 171.2309 12.24066 171.7130 13.12646 172.1951 13.62726 172.6772 13.36945 173.1594 12.78864 173.6415 12.50385 174.1236 12.90869 174.6057 13.90289 175.0878 14.89783 175.5699 16.04846 176.0521 17.02777 176.5342 17.60864 177.0163 17.96069 177.4984 18.40448 177.9805 19.21948 178.4626 20.42316 178.9448 21.21545 179.4269 20.78021 179.9090 20.71826 180.3911 21.86359 180.8732 23.85150 181.3553 25.67938 181.8375 26.44818 182.3196 26.00439 182.8017 25.96631 183.2838 26.52789 183.7659 27.20740 184.2480 27.93280 184.7301 28.60968 185.2123 28.96124 185.6944 28.63275 186.1765 27.48712 186.6586 26.92657 187.1407 27.73999 187.6228 28.55988 188.1050 28.24298 188.5871 26.71692 189.0692 24.95844 189.5513 23.84985 190.0334 23.35236 190.5155 22.51099 190.9977 20.93256 191.4798 19.17389 191.9619 17.96423 192.4440 17.40967 192.9261 16.79620 193.4082 15.34052 193.8904 13.34338 194.3725 11.60876 194.8546 10.47656 195.3367 9.749146 195.8188 9.028503 196.3009 8.287720 196.7831 7.534302 197.2652 6.785522 197.7473 6.029968 198.2294 5.251770 198.7115 4.367615 199.1936 3.430176 199.6758 2.642090 200.1579 1.862549 200.6400 1.473083 201.1221 1.864441 201.6042 2.772217 202.0863 3.542358 202.5685 3.532471 203.0506 2.808838 203.5327 2.682068 204.0148 3.784241 204.4969 4.865234 204.9790 5.203247 205.4612 5.095886 205.9433 5.329041 206.4254 6.724121 206.9075 9.381042 207.3896 11.24652 207.8717 11.50409 208.3539 11.66516 208.8360 12.09778 209.3181 12.82672 209.8002 13.72858 210.2823 14.66949 210.7644 15.60126 211.2466 17.00555 211.7287 19.41217 212.2108 21.75146 212.6929 23.54565 213.1750 24.86578 213.6571 26.09033 214.1393 27.55450 214.6214 29.29578 215.1035 31.09497 215.5856 32.88855 216.0677 34.78571 216.5498 36.93604 217.0320 39.27698 217.5141 41.59497 217.9962 43.68353 218.4783 45.51520 218.9604 47.28333 219.4425 48.83521 219.9247 50.44958 220.4068 52.31903 220.8889 54.43726 221.3710 56.64532 221.8531 58.79523 222.3352 60.88745 222.8174 63.15350 223.2995 65.87250 223.7816 68.56226 224.2637 70.73163 224.7458 72.38788 225.2279 74.09888 225.7100 76.40881 226.1922 79.22577 226.6743 81.78009 227.1564 83.78394 227.6385 85.65259 228.1206 87.67029 228.6027 89.84302 229.0849 92.30090 229.5670 95.50507 230.0491 99.05396 230.5312 101.8421 231.0133 103.1909 231.4954 103.9636 231.9776 105.0702 232.4597 106.5328 232.9418 108.1757 233.4239 110.0820 233.9060 112.0695 234.3881 113.8724 234.8703 115.5428 235.3524 116.8962 235.8345 117.7014 236.3166 117.9453 236.7987 117.6805 237.2808 116.5586 237.7630 115.0508 238.2451 113.6385 238.7272 112.4894 239.2093 111.4667 239.6914 110.4414 240.1735 109.5089 240.6557 108.2407 241.1378 106.2704 241.6199 103.9855 242.1020 101.6934 242.5841 99.47900 243.0662 97.37866 243.5484 95.36627 244.0305 93.28406 244.5126 91.77814 244.9947 91.54797 245.4768 91.65540 245.9589 91.23663 246.4410 89.97302 246.9232 88.38910 247.4053 87.31458 247.8874 86.75482 248.3695 86.78589 248.8516 87.95380 249.3337 89.27747 249.8159 89.90851 250.2980 89.60266 250.7801 88.90387 251.2622 88.69879 251.7443 89.11353 252.2264 89.79828 252.7086 90.96484 253.1907 92.25641 253.6728 93.32587 254.1549 94.03650 254.6370 94.66241 255.1191 95.46619 255.6013 96.52258 256.0834 97.69965 256.5655 99.29364 257.0476 100.6957 257.5297 101.5822 258.0118 101.8614 258.4940 101.5870 258.9761 100.7916 259.4582 99.31073 259.9403 97.74823 260.4224 96.41315 260.9045 94.73804 261.3867 92.32355 261.8688 89.16809 262.3509 85.61334 262.8330 81.97937 263.3151 78.16437 263.7972 74.67615 264.2794 71.45178 264.7615 68.54120 265.2436 66.23682 265.7257 64.37421 266.2078 62.31238 266.6899 59.33185 267.1721 55.19135 267.6542 51.89899 268.1363 49.72473 268.6184 47.94073 269.1005 46.35370 269.5826 44.83832 270.0648 43.20355 270.5469 41.16864 271.0290 38.71411 271.5111 36.95728 271.9932 36.82837 272.4753 36.34052 272.9575 34.19025 273.4396 30.90649 273.9217 28.07684 274.4038 26.86407 274.8859 27.08801 275.3680 26.52985 275.8501 24.55261 276.3322 22.65167 276.8144 21.34222 277.2965 20.50049 277.7786 19.78864 278.2607 19.04840 278.7428 18.26184 279.2249 17.32159 279.7071 15.84198 280.1892 14.69275 280.6713 14.42194 281.1534 14.61127 281.6355 14.43518 282.1176 13.48297 282.5998 12.12140 283.0819 11.34576 283.5640 11.40271 284.0461 11.40546 284.5282 11.39020 285.0103 11.20325 285.4925 10.41461 285.9746 8.810608 286.4567 7.065796 286.9388 6.471313 287.4209 7.543152 287.9030 7.972595 288.3852 6.872314 288.8673 5.162292 289.3494 3.916748 289.8315 3.372437 290.3136 3.237915 290.7957 3.251282 291.2779 3.456543 291.7600 3.523254 292.2421 3.377014 292.7242 3.094727 293.2063 2.661926 293.6884 2.084412 294.1706 1.620544 294.6527 1.495972 295.1348 1.763489 295.6169 2.243713 296.0990 3.629578 296.5811 4.728699 297.0633 4.305359 297.5454 2.450684 298.0275 0.5739750 298.5096 0.4201050 298.9917 0.5402830 299.4738 0.3918460 299.9560 0.3981320 300.4381 1.114685 300.9202 1.246765 301.4023 0.9017330 301.8844 0.5777590 302.3665 0.5083620 302.8487 0.6624760 303.3308 0.9473880 303.8129 1.630005 304.2950 2.003723 304.7771 1.398438 305.2592 0.2213750 305.7414 0.4232180 306.2235 3.9917000E-02 306.7056 0.9070430 307.1877 1.623474 307.6698 2.204041 308.1519 2.372009 308.6341 1.835510 309.1162 0.8709110 309.5983 0.1989140 310.0804 1.387512 310.5625 2.226379 311.0446 1.716980 311.5268 0.2111820 312.0089 1.432068 312.4910 0.8824460 312.9731 0.2932740 313.4552 0.6924440 313.9373 9.5702998E-02 314.4195 0.7616580 314.9016 1.308350 315.3837 1.527832 315.8658 1.451965 316.3479 0.7846070 316.8300 3.1128000E-02 317.3121 0.3618160 317.7943 0.4028930 318.2764 0.3970950 318.7585 0.5363770 319.2406 0.7956540 319.7227 1.030823 320.2048 1.212219 320.6870 1.399353 321.1691 1.692322 321.6512 2.032776 322.1333 2.214355 322.6154 2.113007 323.0975 1.816864 323.5797 1.524384 324.0618 1.148499 324.5439 0.9423220 325.0260 1.317841 325.5081 1.879883 325.9902 1.774933 326.4724 0.6357730 326.9545 0.8783870 327.4366 1.756134 327.9187 1.965851 328.4008 1.949554 328.8829 1.563934 329.3651 1.091492 329.8472 0.8989260 330.3293 1.048553 330.8114 1.273621 331.2935 1.326965 331.7756 1.188599 332.2578 0.9649960 332.7399 0.3338010 333.2220 0.1362000 333.7041 0.1213990 334.1862 1.033234 334.6683 1.965302 335.1505 2.529236 335.6326 2.719299 336.1147 2.634186 336.5968 2.169067 337.0789 1.577728 337.5610 0.8007510 338.0432 2.7434999E-02 338.5253 0.5608220 339.0074 0.6116330 339.4895 0.3349300 339.9716 0.1429750 340.4537 0.1757810 340.9359 2.8411999E-02 341.4180 0.6445010 341.9001 1.445313 342.3822 1.783417 342.8643 1.489044 343.3464 0.9797060 343.8286 0.8488460 344.3107 1.310822 344.7928 1.532104 345.2749 1.317322 345.7570 0.9920960 346.2391 0.7482300 346.7213 0.6288450 347.2034 0.6684270 347.6855 0.9385680 348.1676 1.459259 348.6497 1.767426 349.1318 1.583801 349.6140 1.507813 350.0961 2.087402 350.5782 2.987885 351.0603 3.347382 351.5424 2.594971 352.0245 1.070557 352.5067 0.2324830 352.9888 0.5227660 353.4709 0.9493410 353.9530 1.487335 354.4351 2.062988 354.9172 2.631348 355.3994 3.169708 355.8815 3.607727 356.3636 3.825348 356.8457 3.704773 357.3278 3.615204 357.8099 3.482605 358.2920 3.430603 358.7741 3.658051 359.2563 4.107727 359.7384 4.444153 360.2205 4.287872 360.7026 3.543579 361.1847 3.250336 361.6668 3.965454 362.1490 4.527100 362.6311 4.121979 363.1132 3.303284 363.5953 3.265594 364.0774 4.861053 364.5595 7.555054 365.0417 9.080414 365.5238 8.532654 366.0059 7.966156 366.4880 7.408081 366.9701 7.048126 367.4522 7.153595 367.9344 7.724670 368.4165 8.426788 368.8986 8.806213 369.3807 8.869537 369.8628 8.767792 370.3449 8.292938 370.8271 7.809875 371.3092 7.562927 371.7913 7.590698 372.2734 7.667786 372.7555 7.591888 373.2376 7.369110 373.7198 7.153748 374.2019 6.570801 374.6840 6.490906 375.1661 7.719086 375.6482 9.507324 376.1303 10.63397 376.6125 10.42056 377.0946 9.390259 377.5767 8.668732 378.0588 8.274536 378.5409 8.156311 379.0230 8.347900 379.5052 8.756622 379.9873 9.532837 380.4694 10.70602 380.9515 11.64224 381.4336 11.49078 381.9157 10.28244 382.3979 9.333771 382.8800 8.616455 383.3621 8.385986 383.8442 9.274231 384.3263 10.95215 384.8084 12.04102 385.2906 11.09186 385.7727 9.061096 386.2548 8.196960 386.7369 8.737579 387.2190 9.598633 387.7011 10.61340 388.1833 11.44720 388.6654 11.45114 389.1475 10.08307 389.6296 8.628296 390.1117 8.369110 390.5938 9.129517 391.0760 9.704224 391.5581 9.774353 392.0402 9.515900 392.5223 9.050720 393.0044 8.351471 393.4865 7.780609 393.9687 7.668365 394.4508 7.712555 394.9329 7.360168 395.4150 6.481415 395.8971 5.548523 396.3792 4.963409 396.8614 4.764069 397.3435 4.781860 397.8256 5.154663 398.3077 5.585327 398.7898 5.911652 399.2719 6.173889 399.7540 6.485504 400.2361 6.957184 400.7183 7.388580 401.2004 7.091583 401.6825 5.241394 402.1646 4.233673 402.6467 5.172974 403.1288 6.834717 403.6110 7.876984 404.0931 7.980865 404.5752 7.520813 405.0573 6.861389 405.5394 5.912323 406.0215 5.337402 406.5037 5.511993 406.9858 5.641449 407.4679 5.194946 407.9500 4.374329 408.4321 3.784332 408.9142 3.831787 409.3964 4.300903 409.8785 4.197906 410.3606 2.500122 410.8427 1.561127 411.3248 2.110504 411.8069 3.182373 412.2891 3.838623 412.7712 3.846313 413.2533 3.639130 413.7354 3.899292 414.2175 4.922729 414.6996 5.207458 415.1818 4.045593 415.6639 2.783264 416.1460 1.695068 416.6281 0.9212650 417.1102 0.7213130 417.5923 1.408173 418.0745 2.642426 418.5566 3.172211 419.0387 2.548065 419.5208 2.233276 420.0029 3.170563 420.4850 4.333160 420.9672 4.672363 421.4493 3.925507 421.9314 2.917511 422.4135 2.507935 422.8956 2.664703 423.3777 2.684326 423.8599 2.389923 424.3420 2.039948 424.8241 1.860077 425.3062 1.802612 425.7883 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