#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:28:41 +0300 (Thu, 26 Apr 2018) $ #$Revision: 478 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000035.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_1000035 loop_ _publ_author_name 'Mikenda, W.' 'Pertlik, F.' 'Povondra, P.' 'Ulrych, J.' _publ_section_title ; On zeophyllite from Radejcin, Ceske stredohori Mts.: X-ray and IR-investigations Locality: Alter Berg, Radzein Note: z-coordinate of Si2 was changed from 0.70304 to 0.07304 to match reported bond lengths ; _journal_name_full 'Mineralogy and Petrology' _journal_page_first 199 _journal_page_last 209 _journal_paper_doi 10.1007/BF01172484 _journal_volume 61 _journal_year 1997 _chemical_compound_source R060150 _chemical_formula_sum 'Ca13 F10 H12 O34 Si10' _chemical_name_mineral Zeophyllite _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 9.377 _cell_length_b 9.377 _cell_length_c 36.57 _cell_volume 2784.732 _exptl_crystal_density_diffrn 2.769 _cod_original_sg_symbol_H-M 'R -3' _cod_original_formula_sum 'Ca13 Si10 O34 F10 H12' _cod_database_code 9012398 _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 R060150.rod _rod_data_source.block 3500000 _rod_database.code 1000035 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 9012398 COD http://www.crystallography.net/cod/9012398.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 95.41687 0.0000000E+00 95.89898 7.656982 96.38110 16.81323 96.86321 24.60107 97.34533 27.96240 97.82745 19.00439 98.30956 12.17529 98.79168 9.807617 99.27380 7.114746 99.75591 5.588135 100.2380 5.747070 100.7201 4.524902 101.2023 2.386719 101.6844 0.2048340 102.1665 0.8210450 102.6486 7.6416001E-02 103.1307 1.541504 103.6128 1.743164 104.0950 7.3239999E-03 104.5771 0.6892090 105.0592 0.4497070 105.5413 2.913086 106.0234 6.649414 106.5055 11.76929 106.9877 17.97070 107.4698 24.51880 107.9519 32.00122 108.4340 38.66968 108.9161 43.41333 109.3982 46.76587 109.8804 49.90332 110.3625 53.60229 110.8446 57.61157 111.3267 62.41284 111.8088 68.13403 112.2909 74.40967 112.7731 81.64551 113.2552 89.56860 113.7373 97.09717 114.2194 102.6182 114.7015 104.9133 115.1836 107.0869 115.6658 109.1487 116.1479 111.0808 116.6300 112.9563 117.1121 114.8186 117.5942 116.4385 118.0763 117.0244 118.5584 115.6150 119.0406 115.2595 119.5227 117.8994 120.0048 122.5557 120.4869 126.3604 120.9690 127.9153 121.4511 128.0574 121.9333 128.6230 122.4154 129.7566 122.8975 132.1606 123.3796 135.6746 123.8617 139.9912 124.3438 143.9675 124.8260 144.6951 125.3081 143.2300 125.7902 140.7302 126.2723 137.2407 126.7544 133.8660 127.2365 131.8782 127.7187 130.9092 128.2008 132.6431 128.6829 137.2324 129.1650 143.5684 129.6471 150.9373 130.1292 158.8616 130.6114 167.2900 131.0935 176.7654 131.5756 188.3286 132.0577 200.2295 132.5398 213.2576 133.0219 226.4392 133.5041 238.0398 133.9862 246.8931 134.4683 253.3994 134.9504 253.2612 135.4325 244.6553 135.9146 232.3804 136.3968 218.2942 136.8789 202.9321 137.3610 186.8940 137.8431 170.9717 138.3252 155.0510 138.8073 139.4578 139.2895 123.0461 139.7716 107.3496 140.2537 94.60547 140.7358 85.77222 141.2179 78.32568 141.7000 68.57764 142.1821 56.71802 142.6643 46.35474 143.1464 39.53882 143.6285 35.55688 144.1106 31.84033 144.5927 28.13989 145.0748 24.21436 145.5570 19.56201 146.0391 14.21191 146.5212 9.307617 147.0033 5.962158 147.4854 4.303711 147.9675 2.884277 148.4497 1.836426 148.9318 0.6572270 149.4139 1.160645 149.8960 3.664551 150.3781 6.220703 150.8602 7.737793 151.3424 7.555664 151.8245 7.822998 152.3066 9.622559 152.7887 11.39893 153.2708 10.82031 153.7529 8.371826 154.2351 4.836182 154.7172 2.167969 155.1993 1.695068 155.6814 0.5085450 156.1635 2.484375 156.6456 5.959229 157.1278 8.200684 157.6099 8.281494 158.0920 6.820801 158.5741 6.442627 159.0562 9.176758 159.5383 10.54785 160.0205 8.135742 160.5026 3.509521 160.9847 4.4188999E-02 161.4668 0.1918950 161.9489 2.175781 162.4310 4.048340 162.9131 5.817871 163.3953 6.980713 163.8774 6.738525 164.3595 5.263916 164.8416 4.299072 165.3237 5.229004 165.8058 7.413086 166.2880 9.237305 166.7701 10.48560 167.2522 11.35669 167.7343 11.92480 168.2164 12.07983 168.6985 12.47144 169.1807 13.58862 169.6628 15.14380 170.1449 16.84766 170.6270 18.58838 171.1091 20.41162 171.5912 22.52856 172.0734 25.33032 172.5555 27.66968 173.0376 28.67822 173.5197 29.11426 174.0018 30.14941 174.4839 32.72876 174.9661 36.45679 175.4482 38.81152 175.9303 38.37402 176.4124 38.08960 176.8945 38.48682 177.3766 39.61816 177.8588 41.59277 178.3409 44.67432 178.8230 48.88086 179.3051 51.74438 179.7872 51.74902 180.2693 51.88818 180.7515 53.27686 181.2336 55.57959 181.7157 57.77319 182.1978 58.95508 182.6799 58.99756 183.1620 59.14380 183.6441 59.70288 184.1263 60.04858 184.6084 59.70312 185.0905 58.75513 185.5726 57.70605 186.0547 56.90698 186.5368 56.36328 187.0190 56.86499 187.5011 59.58154 187.9832 62.50049 188.4653 64.32202 188.9474 64.89111 189.4296 64.41577 189.9117 62.60938 190.3938 59.55933 190.8759 57.44849 191.3580 56.45459 191.8401 56.56738 192.3223 58.29761 192.8044 62.03857 193.2865 65.62720 193.7686 66.11572 194.2507 64.49683 194.7328 63.85083 195.2150 65.99854 195.6971 69.59448 196.1792 71.81055 196.6613 71.85767 197.1434 71.73657 197.6255 73.31543 198.1077 75.95337 198.5898 78.01025 199.0719 78.50952 199.5540 77.69214 200.0361 76.60840 200.5182 75.22778 201.0004 73.59937 201.4825 71.71558 201.9646 69.65283 202.4467 67.63452 202.9288 65.97070 203.4109 64.60742 203.8930 62.62354 204.3752 58.78857 204.8573 55.67041 205.3394 55.46729 205.8215 56.94409 206.3036 57.10693 206.7857 53.11182 207.2679 44.64355 207.7500 37.14185 208.2321 30.37500 208.7142 24.93481 209.1963 21.94556 209.6784 20.71289 210.1606 19.43140 210.6427 16.34204 211.1248 11.13452 211.6069 8.564941 212.0890 10.72144 212.5711 13.37720 213.0533 15.28125 213.5354 16.19629 214.0175 16.03198 214.4996 14.35059 214.9817 10.69189 215.4638 8.498535 215.9460 8.396973 216.4281 8.825684 216.9102 9.030762 217.3923 9.020996 217.8744 9.294189 218.3565 10.43457 218.8387 12.56055 219.3208 13.61572 219.8029 13.37280 220.2850 12.52515 220.7671 11.19434 221.2492 9.515625 221.7314 8.018311 222.2135 7.118896 222.6956 6.899902 223.1777 7.123291 223.6598 7.726318 224.1419 8.804932 224.6240 10.87598 225.1062 13.86987 225.5883 16.40356 226.0704 17.13257 226.5525 16.25195 227.0346 15.76611 227.5167 15.47510 227.9989 15.84473 228.4810 17.94678 228.9631 21.90625 229.4452 25.20874 229.9273 25.12354 230.4094 22.94751 230.8916 22.31982 231.3737 24.89868 231.8558 28.69653 232.3379 31.58130 232.8200 33.47559 233.3021 34.96240 233.7843 36.04150 234.2664 37.00391 234.7485 38.24487 235.2306 39.42456 235.7127 41.29517 236.1948 45.46899 236.6770 52.69312 237.1591 59.16675 237.6412 62.53320 238.1233 64.19336 238.6054 65.50830 239.0875 66.92212 239.5697 68.12939 240.0518 68.54907 240.5339 67.94531 241.0160 67.27881 241.4981 67.25317 241.9802 67.21094 242.4624 66.43066 242.9445 64.58618 243.4266 62.16113 243.9087 59.94971 244.3908 57.97900 244.8729 56.13501 245.3550 54.07227 245.8372 52.25220 246.3193 51.32178 246.8014 51.54492 247.2835 52.05078 247.7656 51.22632 248.2477 48.51660 248.7299 45.73755 249.2120 42.60571 249.6941 39.89233 250.1762 38.45654 250.6583 38.51929 251.1404 39.20239 251.6226 38.99658 252.1047 37.50732 252.5868 36.06470 253.0689 34.82129 253.5510 33.65967 254.0331 32.59863 254.5153 31.61011 254.9974 30.45264 255.4795 28.68384 255.9616 26.02686 256.4437 23.37964 256.9258 20.08740 257.4080 17.29395 257.8901 16.01050 258.3722 16.28564 258.8543 17.12183 259.3364 17.16162 259.8185 16.02173 260.3007 15.00659 260.7828 13.81616 261.2649 12.93701 261.7470 12.46948 262.2291 12.50977 262.7112 13.28735 263.1934 15.19824 263.6755 18.85205 264.1576 21.33374 264.6397 22.30347 265.1218 22.62939 265.6039 22.75903 266.0861 22.71851 266.5682 22.17261 267.0503 20.54834 267.5324 17.32739 268.0145 16.69971 268.4966 21.20605 268.9788 25.45044 269.4609 26.47144 269.9430 24.67578 270.4251 22.27563 270.9072 20.94189 271.3893 20.70557 271.8715 21.45654 272.3536 24.18140 272.8357 26.70312 273.3178 27.83838 273.7999 27.95605 274.2820 28.18237 274.7642 29.27417 275.2463 31.16211 275.7284 33.06226 276.2105 34.81812 276.6926 36.74878 277.1747 38.59204 277.6568 40.70947 278.1389 44.31323 278.6211 50.55640 279.1032 58.08179 279.5853 60.68970 280.0674 53.70654 280.5495 48.35620 281.0316 49.01880 281.5138 53.01855 281.9959 55.45215 282.4780 54.06812 282.9601 50.45068 283.4422 48.82129 283.9243 50.65283 284.4065 51.40234 284.8886 49.37720 285.3707 45.93311 285.8528 43.07275 286.3349 41.47095 286.8170 40.45703 287.2992 38.77734 287.7813 36.08643 288.2634 34.04858 288.7455 33.08521 289.2276 32.84888 289.7097 33.35767 290.1919 34.67432 290.6740 35.56567 291.1561 34.21216 291.6382 30.28223 292.1203 26.80981 292.6024 24.09595 293.0846 21.96997 293.5667 20.47925 294.0488 19.56470 294.5309 18.55664 295.0130 16.58643 295.4951 13.66846 295.9773 11.85156 296.4594 12.21851 296.9415 13.12109 297.4236 13.12793 297.9057 12.13574 298.3878 11.08228 298.8700 10.79639 299.3521 11.15015 299.8342 11.19678 300.3163 10.04663 300.7984 9.393311 301.2805 10.81982 301.7627 13.82935 302.2448 16.15308 302.7269 16.61279 303.2090 15.52100 303.6911 13.99902 304.1732 11.81104 304.6554 9.638184 305.1375 7.452637 305.6196 5.506348 306.1017 4.679688 306.5838 5.673584 307.0659 7.297607 307.5481 7.093262 308.0302 4.750488 308.5123 2.437012 308.9944 0.4440920 309.4765 0.9787600 309.9586 1.081787 310.4408 0.5290530 310.9229 2.606445 311.4050 3.401367 311.8871 2.877441 312.3692 2.508789 312.8513 2.923584 313.3335 3.463623 313.8156 3.135010 314.2977 1.756592 314.7798 0.3696290 315.2619 9.4237998E-02 315.7440 0.3374020 316.2262 0.9741210 316.7083 2.499023 317.1904 3.676025 317.6725 2.829590 318.1546 0.1213380 318.6367 1.739014 319.1188 0.5915530 319.6010 2.913818 320.0831 5.164795 320.5652 5.463379 321.0473 5.263428 321.5294 5.211426 322.0115 5.299316 322.4937 5.426758 322.9758 5.521484 323.4579 5.692383 323.9400 6.332275 324.4221 7.875000 324.9042 8.917725 325.3864 8.592285 325.8685 7.493652 326.3506 6.727783 326.8327 6.668701 327.3148 6.950195 327.7969 7.102539 328.2791 7.212646 328.7612 6.862305 329.2433 5.431885 329.7254 3.760986 330.2075 2.975342 330.6896 3.268799 331.1718 3.759766 331.6539 3.592773 332.1360 2.702637 332.6181 1.640137 333.1002 0.4782710 333.5823 2.069092 334.0645 1.525879 334.5466 0.9353030 335.0287 3.351074 335.5108 4.311035 335.9929 4.021973 336.4750 4.271484 336.9572 5.369873 337.4393 6.566895 337.9214 7.823730 338.4035 8.947021 338.8856 9.553955 339.3677 9.278076 339.8499 8.180420 340.3320 6.754150 340.8141 4.156250 341.2962 2.824707 341.7783 4.567383 342.2604 7.477295 342.7426 8.916504 343.2247 8.014648 343.7068 5.787598 344.1889 3.649902 344.6710 1.583740 345.1531 6.6161998E-02 345.6353 0.5222170 346.1174 0.7453610 346.5995 0.9045410 347.0816 1.041504 347.5637 1.197998 348.0458 1.390381 348.5280 1.678467 349.0101 2.231689 349.4922 3.151367 349.9743 4.125488 350.4564 5.217529 350.9385 6.206787 351.4207 6.711670 351.9028 6.516602 352.3849 5.714355 352.8670 4.689209 353.3491 2.734863 353.8312 1.396240 354.3134 2.033203 354.7955 2.911865 355.2776 1.503906 355.7597 2.989258 356.2418 8.426270 356.7239 11.06787 357.2061 8.772949 357.6882 7.912598 358.1703 8.953125 358.6524 10.91748 359.1345 13.40161 359.6166 16.22803 360.0987 19.17773 360.5808 21.95972 361.0630 24.45776 361.5451 27.19458 362.0272 31.03589 362.5093 34.13501 362.9914 35.45142 363.4735 35.57397 363.9557 35.64624 364.4378 36.36523 364.9199 37.55493 365.4020 38.46631 365.8841 39.27686 366.3662 39.51953 366.8484 38.72021 367.3305 37.59644 367.8126 37.13477 368.2947 37.60254 368.7768 37.99414 369.2589 36.37329 369.7411 31.22070 370.2232 28.11963 370.7053 29.47998 371.1874 30.85156 371.6695 29.30713 372.1516 25.26318 372.6338 21.43530 373.1159 20.50293 373.5980 22.35205 374.0801 22.95435 374.5622 20.80127 375.0443 19.22021 375.5265 19.46313 376.0086 20.91138 376.4907 22.77637 376.9728 24.95361 377.4549 26.83838 377.9370 26.96313 378.4192 24.81421 378.9013 22.34473 379.3834 18.92407 379.8655 16.10425 380.3476 15.46436 380.8297 17.29810 381.3119 19.88696 381.7940 21.89307 382.2761 23.31323 382.7582 23.54004 383.2403 21.77026 383.7224 19.60107 384.2046 18.10889 384.6867 17.17578 385.1688 16.23145 385.6509 14.59229 386.1330 12.82397 386.6151 12.44556 387.0973 13.87109 387.5794 15.18481 388.0615 14.97681 388.5436 14.02515 389.0257 13.40845 389.5078 13.41333 389.9900 13.60229 390.4721 13.58105 390.9542 13.35938 391.4363 13.27148 391.9184 13.80347 392.4005 14.19897 392.8827 13.06177 393.3648 10.23901 393.8469 8.076904 394.3290 8.590088 394.8111 10.00806 395.2932 8.981934 395.7754 4.779785 396.2575 0.8120120 396.7396 0.4001460 397.2217 3.276611 397.7038 5.121582 398.1859 5.636230 398.6681 5.184814 399.1501 3.208740 399.6323 0.2805180 400.1144 1.664063 400.5965 1.643799 401.0786 5.0537001E-02 401.5607 2.275635 402.0428 6.772949 402.5250 9.391113 403.0071 8.227051 403.4892 5.325928 403.9713 2.760742 404.4534 1.088623 404.9355 0.2238770 405.4177 0.1765140 405.8998 1.198242 406.3819 1.832031 406.8640 1.958984 407.3461 1.834473 407.8282 1.222412 408.3104 0.4450680 408.7925 0.2897950 409.2746 1.339355 409.7567 3.296631 410.2388 4.598633 410.7209 4.212891 411.2031 4.582764 411.6852 7.027344 412.1673 9.542969 412.6494 9.943359 413.1315 7.942383 413.6136 5.327881 414.0958 4.472168 414.5779 6.003662 415.0600 6.737549 415.5421 6.469727 416.0242 5.581055 416.5063 3.749023 416.9885 1.378174 417.4706 0.7224120 417.9527 2.236572 418.4348 2.947266 418.9169 1.885010 419.3990 1.945801 419.8812 5.364014 420.3633 7.368164 420.8454 8.556152 421.3275 9.407959 421.8096 10.03394 422.2917 10.28882 422.7739 9.965576 423.2560 9.075684 423.7381 7.903320 424.2202 6.329346 424.7023 4.667969 425.1844 3.029541 425.6666 1.462158 426.1487 0.1562500 426.6308 1.121094 427.1129 1.960205 427.5950 1.475586 428.0771 0.4042970 428.5593 2.308838 429.0414 3.560547 429.5235 4.360840 430.0056 5.250000 430.4877 6.376221 430.9698 7.295166 431.4520 7.613281 431.9341 7.616699 432.4162 7.917725 432.8983 8.715820 433.3804 9.584229 433.8625 10.03687 434.3447 10.01660 434.8268 9.885498 435.3089 8.820801 435.7910 8.342773 436.2731 9.902344 436.7552 13.02783 437.2374 16.02002 437.7195 17.86353 438.2016 18.88550 438.6837 20.34204 439.1658 23.17432 439.6479 25.22852 440.1301 25.73486 440.6122 25.76538 441.0943 26.44629 441.5764 27.95044 442.0585 29.52148 442.5406 30.21948 443.0227 29.85474 443.5049 30.10449 443.9870 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