#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:39 +0300 (Thu, 26 Apr 2018) $ #$Revision: 461 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000028.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_1000028 loop_ _publ_author_name 'Effenberger, H.' _publ_section_title ; Kristallstruktur und chemische formel des benstonits, Ba6Ca6Mg(CO3)13 ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen' _journal_page_first 326 _journal_page_last 337 _journal_volume 136 _journal_year 1979 _chemical_compound_source R050484 _chemical_formula_sum 'C13 Ba6 Ca6 Mg O39' _chemical_name_mineral Benstonite _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 18.280 _cell_length_b 18.280 _cell_length_c 8.652 _cell_volume 2503.799 _exptl_crystal_density_diffrn 3.718 _cod_original_sg_symbol_H-M 'R -3' _cod_original_formula_sum 'Ba6 Ca6 Mg O39 C13' _cod_database_code 9009253 _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 R050484.rod _rod_data_source.block 3500000 _rod_database.code 1000028 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 9009253 COD http://www.crystallography.net/cod/9009253.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 146.8161 0.0000000E+00 147.2982 1.296844 147.7803 2.825897 148.2624 4.205978 148.7445 5.042175 149.2267 5.362381 149.7088 5.610565 150.1909 5.738586 150.6730 6.003418 151.1551 6.672195 151.6372 7.610153 152.1194 7.488373 152.6015 6.810455 153.0836 5.779037 153.5657 4.625687 154.0478 3.027298 154.5299 1.501297 155.0121 0.3731840 155.4942 0.2860720 155.9763 0.5601500 156.4584 0.4655300 156.9405 1.6571000E-02 157.4226 0.5885470 157.9048 1.403381 158.3869 2.400223 158.8690 3.412231 159.3511 4.206268 159.8332 5.213882 160.3153 7.014511 160.7975 9.593079 161.2796 12.18845 161.7617 14.32555 162.2438 16.04356 162.7259 17.70808 163.2081 19.44749 163.6902 21.13412 164.1723 22.73560 164.6544 24.25296 165.1365 25.54048 165.6186 26.34514 166.1008 26.52589 166.5829 26.87857 167.0650 27.67993 167.5471 28.68562 168.0292 29.74159 168.5113 30.82233 168.9935 32.08290 169.4756 33.71622 169.9577 35.82268 170.4398 38.41536 170.9219 41.43915 171.4040 44.25217 171.8862 46.75339 172.3683 49.20662 172.8504 51.18024 173.3325 52.63217 173.8146 53.88329 174.2967 54.90115 174.7789 55.74977 175.2610 56.41687 175.7431 56.98045 176.2252 57.52718 176.7073 57.96594 177.1894 57.97096 177.6716 57.57379 178.1537 56.77733 178.6358 55.30733 179.1179 53.44025 179.6000 51.68855 180.0821 50.32933 180.5643 49.23141 181.0464 48.00783 181.5285 46.78174 182.0106 45.27840 182.4927 43.18898 182.9748 40.63815 183.4570 38.21182 183.9391 36.30261 184.4212 34.61938 184.9033 32.55650 185.3854 29.93266 185.8675 27.21349 186.3497 24.84607 186.8318 22.84439 187.3139 20.68518 187.7960 17.89436 188.2781 14.92012 188.7602 12.27679 189.2424 10.09404 189.7245 8.167969 190.2066 6.198685 190.6887 4.097229 191.1708 2.276031 191.6530 0.9789280 192.1351 3.3248998E-02 192.6172 0.9266820 193.0993 1.748764 193.5814 2.496231 194.0635 3.198120 194.5457 4.040283 195.0278 4.413666 195.5099 3.952454 195.9920 3.158066 196.4741 2.552216 196.9562 2.379913 197.4384 2.426727 197.9205 2.075653 198.4026 1.163605 198.8847 1.2451000E-02 199.3668 1.397476 199.8489 2.975555 200.3311 4.675156 200.8132 6.481003 201.2953 8.326828 201.7774 9.932281 202.2595 10.74345 202.7416 11.94188 203.2238 13.88124 203.7059 16.23511 204.1880 18.58606 204.6701 20.97249 205.1522 23.15898 205.6343 25.26796 206.1165 27.32738 206.5986 29.30627 207.0807 31.13828 207.5628 32.88766 208.0449 34.68330 208.5270 36.60133 209.0092 38.59637 209.4913 40.46851 209.9734 42.30109 210.4555 43.96092 210.9376 45.29671 211.4197 46.39989 211.9019 47.52290 212.3840 48.74843 212.8661 50.10960 213.3482 51.63329 213.8303 53.25685 214.3124 55.12893 214.7946 57.46512 215.2767 60.17529 215.7588 62.78844 216.2409 65.00341 216.7230 67.07534 217.2052 69.46719 217.6873 72.20918 218.1694 75.20468 218.6515 78.38063 219.1336 81.74388 219.6157 85.32436 220.0979 89.29797 220.5800 93.42762 221.0621 97.44273 221.5442 101.2921 222.0263 105.1225 222.5084 109.0944 222.9906 113.2397 223.4727 117.3381 223.9548 121.1634 224.4369 124.9981 224.9190 129.1132 225.4011 133.5972 225.8833 138.0705 226.3654 142.0124 226.8475 145.2316 227.3296 148.7685 227.8117 152.9991 228.2938 157.5068 228.7760 162.1052 229.2581 166.7580 229.7402 171.3385 230.2223 175.6354 230.7044 179.5336 231.1865 183.5654 231.6687 187.9200 232.1508 192.3147 232.6329 196.4353 233.1150 200.2971 233.5971 204.2934 234.0792 209.1316 234.5614 215.4749 235.0435 220.9931 235.5256 225.8678 236.0077 229.9050 236.4898 232.9103 236.9719 234.8639 237.4541 235.9462 237.9362 236.4548 238.4183 236.7494 238.9004 235.3824 239.3825 232.3776 239.8646 228.0730 240.3468 222.4714 240.8289 215.6692 241.3110 208.1013 241.7931 200.1561 242.2752 191.7872 242.7573 183.2355 243.2395 173.9075 243.7216 164.8744 244.2037 156.9491 244.6858 150.1738 245.1679 143.8474 245.6501 137.1234 246.1322 129.7054 246.6143 123.2898 247.0964 118.2008 247.5785 113.7156 248.0606 109.3162 248.5428 104.9898 249.0249 101.0873 249.5070 98.07266 249.9891 96.11376 250.4712 93.60913 250.9533 89.91573 251.4355 86.21185 251.9176 83.21853 252.3997 80.97028 252.8818 79.20890 253.3639 77.80553 253.8460 76.81399 254.3282 76.05975 254.8103 75.75456 255.2924 75.45345 255.7745 74.79821 256.2566 73.85853 256.7387 73.08482 257.2209 72.77113 257.7030 72.87237 258.1851 73.00115 258.6672 73.18438 259.1493 73.36572 259.6314 73.46581 260.1136 73.49318 260.5957 73.56068 261.0778 73.69608 261.5599 73.95181 262.0420 74.39040 262.5241 74.99228 263.0063 75.78363 263.4884 76.77670 263.9705 77.97406 264.4526 79.41061 264.9347 81.21510 265.4168 83.20895 265.8990 85.00432 266.3811 86.53190 266.8632 88.04613 267.3453 89.49816 267.8274 90.96295 268.3095 93.15056 268.7917 96.69249 269.2738 100.7712 269.7559 104.2201 270.2380 106.9287 270.7201 109.5263 271.2022 112.4854 271.6844 115.7347 272.1665 118.9013 272.6486 122.1325 273.1307 124.9153 273.6128 126.7625 274.0949 127.6936 274.5771 128.4132 275.0592 129.6228 275.5413 131.1225 276.0234 131.7599 276.5055 131.2503 276.9876 129.9037 277.4698 128.0692 277.9519 125.7614 278.4340 123.0239 278.9161 119.7314 279.3982 115.9880 279.8803 112.2253 280.3625 108.6431 280.8446 104.7467 281.3267 100.0637 281.8088 94.89610 282.2909 89.92374 282.7730 85.63702 283.2552 81.75119 283.7373 77.62223 284.2194 73.11102 284.7015 68.64897 285.1836 64.24481 285.6658 60.01137 286.1479 56.11862 286.6300 52.70940 287.1121 49.64996 287.5942 46.63673 288.0764 43.57764 288.5585 40.79232 289.0406 38.51095 289.5227 36.49552 290.0048 34.55599 290.4869 32.61324 290.9691 30.66983 291.4512 28.66288 291.9333 26.49711 292.4154 24.59531 292.8975 23.23049 293.3796 22.07309 293.8618 20.86439 294.3439 19.53836 294.8260 18.29446 295.3081 17.46256 295.7902 17.16227 296.2723 16.71645 296.7545 15.82967 297.2366 14.89590 297.7187 14.17291 298.2008 13.66707 298.6829 13.16400 299.1650 12.39072 299.6472 11.29189 300.1293 10.41905 300.6114 10.04459 301.0935 9.705872 301.5756 9.140923 302.0577 8.416428 302.5399 7.780060 303.0220 7.434822 303.5041 7.374496 303.9862 7.445137 304.4683 7.875801 304.9504 8.165462 305.4326 8.090874 305.9147 7.759007 306.3968 7.367111 306.8789 7.021568 307.3610 6.712845 307.8431 6.392563 308.3253 5.893883 308.8074 5.683720 309.2895 6.069908 309.7716 6.706268 310.2537 7.196926 310.7358 7.372070 311.2180 7.306637 311.7001 7.166168 312.1822 6.963856 312.6643 6.636971 313.1464 5.988522 313.6285 5.329834 314.1107 4.986378 314.5928 5.032890 315.0749 5.136433 315.5570 4.753559 316.0391 3.686108 316.5212 2.859474 317.0034 2.537621 317.4855 2.341572 317.9676 2.087898 318.4497 1.757687 318.9318 1.429394 319.4139 1.206646 319.8961 1.112114 320.3782 0.9158440 320.8603 0.3672030 321.3424 4.3292999E-02 321.8245 2.1060000E-03 322.3066 0.3432920 322.7888 0.6103780 323.2709 0.5000150 323.7530 6.5853000E-02 324.2351 0.2788430 324.7172 0.5032390 325.1993 0.6695940 325.6815 0.7909930 326.1636 0.8805730 326.6457 0.9558300 327.1278 1.020538 327.6099 1.082092 328.0920 1.174084 328.5742 1.351021 329.0563 1.436375 329.5384 1.319603 330.0205 1.143974 330.5026 1.024178 330.9847 0.9937740 331.4669 1.021935 331.9490 1.096920 332.4311 1.254372 332.9132 1.306248 333.3953 1.075527 333.8774 0.8393170 334.3596 0.7537310 334.8417 0.8224330 335.3238 0.9417150 335.8059 1.035492 336.2880 1.106689 336.7701 1.128822 337.2523 1.096836 337.7344 1.010490 338.2165 0.8488310 338.6986 0.6362420 339.1807 0.4771800 339.6628 0.6752510 340.1450 0.6478828 340.6271 0.9106575 341.1092 1.027792 341.5913 1.007102 342.0735 0.4358039 342.5556 0.5755004 343.0377 0.4302701 343.5198 0.2733516 344.0019 0.5131204 344.4840 2.1913670E-02 344.9662 0.2221600 345.4483 0.2041510 345.9304 0.3027570 346.4125 0.4264110 346.8946 0.5058480 347.3767 0.5298080 347.8589 0.5554430 348.3410 0.6605830 348.8231 0.8408660 349.3052 0.9406700 349.7873 0.8305890 350.2694 0.7593270 350.7516 0.9248390 351.2337 1.284519 351.7158 1.646240 352.1979 1.933540 352.6800 2.137016 353.1621 2.209099 353.6443 2.105946 354.1264 1.968060 354.6085 1.816982 355.0906 1.694439 355.5727 1.686630 356.0548 1.855373 356.5370 2.112988 357.0191 2.382435 357.5012 2.676643 357.9833 2.846975 358.4654 2.716757 358.9475 2.497105 359.4297 2.454609 359.9118 2.640339 360.3939 2.839756 360.8760 2.879602 361.3581 2.793371 361.8402 2.746725 362.3224 2.795383 362.8045 2.872246 363.2866 2.853096 363.7687 2.753578 364.2508 2.797974 364.7329 3.283752 365.2151 3.906338 365.6972 4.073952 366.1793 3.664398 366.6614 3.239262 367.1435 3.273420 367.6256 3.635927 368.1078 3.913109 368.5899 4.044376 369.0720 4.075968 369.5541 3.977087 370.0362 3.776518 370.5183 3.684807 371.0005 3.843536 371.4826 4.132595 371.9647 4.278826 372.4468 4.252012 372.9289 4.186184 373.4110 4.079771 373.8932 3.974264 374.3753 3.982735 374.8574 4.150820 375.3395 4.346447 375.8216 4.407207 376.3037 4.324593 376.7859 4.170094 377.2680 3.775129 377.7501 3.431595 378.2322 3.456644 378.7143 3.828127 379.1964 4.213591 379.6786 4.373755 380.1607 4.328341 380.6428 4.318943 381.1249 4.474672 381.6070 4.516848 382.0891 4.221212 382.5713 3.747585 383.0534 3.401724 383.5355 3.317049 384.0176 3.410843 384.4997 3.505638 384.9818 3.615993 385.4640 3.705582 385.9461 3.800138 386.4282 3.848719 386.9103 3.821007 387.3924 3.723421 387.8745 3.561605 388.3567 3.317921 388.8388 2.957230 389.3209 2.726223 389.8030 2.725277 390.2851 2.716242 390.7672 2.634327 391.2494 2.499746 391.7315 2.309196 392.2136 2.039888 392.6957 1.738539 393.1778 1.632406 393.6599 1.945791 394.1421 2.147287 394.6242 2.148937 395.1063 2.056555 395.5884 1.939545 396.0706 1.830153 396.5527 1.765047 397.0348 1.818087 397.5169 2.036165 397.9990 2.070974 398.4811 1.837601 398.9633 1.597603 399.4454 1.454659 399.9275 1.386112 400.4096 1.330383 400.8917 1.250650 401.3738 1.165918 401.8560 1.142111 402.3381 1.224392 402.8202 1.281773 403.3023 1.280811 403.7844 1.241426 404.2665 1.158100 404.7487 1.022322 405.2308 0.9016020 405.7129 0.8797260 406.1950 0.9595150 406.6771 1.122660 407.1592 1.495710 407.6414 1.811626 408.1235 1.858171 408.6056 1.669239 409.0877 1.444536 409.5698 1.280666 410.0519 1.164373 410.5341 1.047134 411.0162 0.9067130 411.4983 0.8518620 411.9804 1.048834 412.4625 1.348742 412.9446 1.471111 413.4268 1.206377 413.9089 1.041445 414.3910 1.643152 414.8731 2.783173 415.3552 3.271402 415.8373 2.514000 416.3195 1.283478 416.8016 0.7557830 417.2837 0.9354190 417.7658 1.162800 418.2479 1.348604 418.7300 1.446518 419.2122 1.341633 419.6943 1.035879 420.1764 0.7716880 420.6585 0.7669790 421.1406 0.9896130 421.6227 1.055637 422.1049 0.7819400 422.5870 0.5711060 423.0691 0.6393360 423.5512 0.8686410 424.0333 1.034977 424.5154 1.047432 424.9976 0.9981190 425.4797 1.061775 425.9618 1.353035 426.4439 1.522789 426.9260 1.522772 427.4081 1.444221 427.8903 1.310923 428.3724 1.151468 428.8545 1.039324 429.3366 1.049303 429.8187 1.169779 430.3008 1.153461 430.7830 0.8064400 431.2651 0.5312190 431.7472 0.3868850 432.2293 0.3510170 432.7114 0.4324440 433.1935 0.6281280 433.6757 0.8388040 434.1578 0.8867740 434.6399 0.6726880 435.1220 0.5544620 435.6041 0.7089480 436.0862 0.8576810 436.5684 0.8284030 437.0505 0.6654090 437.5326 0.5507550 438.0147 0.6590880 438.4968 0.8975050 438.9789 0.8951680 439.4611 0.5159550 439.9432 0.2285480 440.4253 0.2938420 440.9074 0.5226120 441.3895 0.7546410 441.8716 0.9712070 442.3538 1.115795 442.8359 1.087658 443.3180 0.9217970 443.8001 0.8435310 444.2822 0.9401130 444.7643 1.051123 445.2465 0.9787710 445.7286 0.7685950 446.2107 0.6322880 446.6928 0.7162360 447.1749 0.8404200 447.6570 0.8032910 448.1392 0.6173670 448.6213 0.4321170 449.1034 0.3244820 449.5855 0.2722380 450.0677 0.2096440 450.5498 0.1067730 451.0319 5.5716000E-02 451.5140 6.8324998E-02 451.9961 0.1524940 452.4782 0.3916400 452.9604 0.7797530 453.4425 1.085014 453.9246 1.026085 454.4067 0.5594770 454.8888 0.2446080 455.3709 9.6685000E-02 455.8531 5.7905000E-02 456.3352 0.1985380 456.8173 0.4071240 457.2994 0.5248070 457.7815 0.4811950 458.2636 0.3309000 458.7458 0.1760040 459.2279 1.9112000E-02 459.7100 0.1400180 460.1921 0.1395630 460.6742 0.1110020 461.1563 0.1285610 461.6385 0.1743640 462.1206 0.1614930 462.6027 6.1740000E-03 463.0848 0.2553620 463.5669 0.4387170 464.0490 0.5382750 464.5312 0.5691910 465.0133 0.4923900 465.4954 0.3747580 465.9775 0.2804160 466.4596 0.2241570 466.9417 0.1807210 467.4239 0.1237200 467.9060 5.2940000E-02 468.3881 3.1307001E-02 468.8702 0.1452940 469.3523 0.2278270 469.8344 0.2119200 470.3166 0.1136990 470.7987 7.8000000E-04 471.2808 0.1688630 471.7629 0.2859920 472.2450 0.1493360 472.7271 0.1655160 473.2093 0.2398170 473.6914 0.1658190 474.1735 0.7618770 474.6556 0.9471780 475.1377 0.5994660 475.6198 0.3460200 476.1020 0.3602810 476.5841 0.4513490 477.0662 0.4334070 477.5483 0.3069930 478.0304 0.2139300 478.5125 0.2825620 478.9947 0.4837650 479.4768 0.5448270 479.9589 0.2508680 480.4410 5.7413001E-02 480.9231 6.4663000E-02 481.4052 0.1798900 481.8874 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