#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:15:31 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1035 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000489.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_1000489 loop_ _publ_author_name 'Belokoneva, E. L.' 'Pletnev, P. A.' 'Spiridonov, E. M.' _publ_section_title ; Crystal structure of low-manganese tinzenite (severginite) Note: O2 position not included in the paper, so we deduced it from the reported bondlengths Locality: Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia ; _journal_name_full 'Crystallography Reports' _journal_page_first 934 _journal_page_last 937 _journal_volume 42 _journal_year 1997 _chemical_compound_source R050299 _chemical_formula_sum 'Al1.8 B Ca1.65 Fe0.2 H Mg0.1 Mn1.2 O16 Si4' _chemical_name_mineral Axinite-(Mn) _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.84 _cell_angle_beta 98.16 _cell_angle_gamma 77.34 _cell_length_a 7.162 _cell_length_b 9.207 _cell_length_c 8.972 _cell_volume 571.390 _exptl_crystal_density_diffrn 3.338 _cod_original_formula_sum 'Ca1.65 Mn1.2 Mg.1 (Fe.2 Al1.8) Si4 B O16 H' _cod_database_code 9012630 _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 R050299.rod _rod_data_source.block 3500000 _rod_database.code 1000489 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 9012630 COD http://www.crystallography.net/cod/9012630.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 111.6382 0.0000000E+00 112.1203 0.8212170 112.6024 1.581760 113.0845 2.241306 113.5667 2.891319 114.0488 3.230652 114.5309 2.005497 115.0130 0.7984240 115.4951 5.2395001E-02 115.9772 0.4452320 116.4594 0.3903850 116.9415 0.2248420 117.4236 3.7548002E-02 117.9057 0.1798100 118.3878 0.4331170 118.8699 0.5146830 119.3521 0.7922290 119.8342 1.618092 120.3163 3.068233 120.7984 4.441769 121.2805 5.087124 121.7626 5.378605 122.2448 5.957096 122.7269 7.338642 123.2090 9.045967 123.6911 10.57633 124.1732 11.82000 124.6553 13.11986 125.1375 14.60455 125.6196 16.35629 126.1017 18.63783 126.5838 21.61606 127.0659 25.23520 127.5480 29.53780 128.0302 34.78404 128.5123 40.23517 128.9944 45.57936 129.4765 50.65063 129.9586 53.90788 130.4407 53.91523 130.9229 51.07922 131.4050 46.72858 131.8871 40.44072 132.3692 33.50457 132.8513 29.01896 133.3334 26.97294 133.8156 25.87362 134.2977 24.73739 134.7798 23.82222 135.2619 23.72060 135.7440 24.59763 136.2261 26.34911 136.7083 28.81506 137.1904 32.17398 137.6725 35.69687 138.1546 38.95290 138.6367 42.14855 139.1188 44.10786 139.6010 44.40071 140.0831 43.05115 140.5652 41.36531 141.0473 39.07170 141.5294 36.75811 142.0115 35.25351 142.4937 34.77282 142.9758 34.51476 143.4579 34.12811 143.9400 33.39594 144.4221 33.53123 144.9042 34.50468 145.3864 36.32763 145.8685 39.09167 146.3506 43.61952 146.8327 47.99450 147.3148 51.65010 147.7969 54.38943 148.2791 56.81449 148.7612 58.86526 149.2433 60.60781 149.7254 62.23492 150.2075 64.52783 150.6896 66.02956 151.1718 66.16372 151.6539 63.96349 152.1360 61.84565 152.6181 59.28119 153.1002 56.73494 153.5823 55.61696 154.0645 56.46466 154.5466 58.40261 155.0287 61.04458 155.5108 65.64287 155.9929 69.43015 156.4750 72.43687 156.9572 74.46236 157.4393 74.54921 157.9214 71.88843 158.4035 67.62069 158.8856 62.46082 159.3677 55.13175 159.8499 48.34019 160.3320 42.62286 160.8141 38.00089 161.2962 34.69828 161.7783 33.35559 162.2604 33.13563 162.7426 33.34718 163.2247 33.80528 163.7068 34.62886 164.1889 35.70622 164.6710 37.06439 165.1531 39.22973 165.6353 42.41720 166.1174 46.55175 166.5995 51.55297 167.0816 57.79254 167.5637 64.68440 168.0458 72.10745 168.5280 79.82394 169.0101 87.96141 169.4922 97.31667 169.9743 106.8757 170.4564 114.6516 170.9385 119.5539 171.4207 122.5519 171.9028 124.8738 172.3849 126.6131 172.8670 126.1227 173.3491 121.0662 173.8312 112.9081 174.3134 104.4210 174.7955 96.39015 175.2776 88.95750 175.7597 82.41963 176.2418 76.75443 176.7239 71.69070 177.2061 67.09070 177.6882 62.86326 178.1703 58.84672 178.6524 55.38101 179.1345 51.91915 179.6166 47.40714 180.0988 41.59329 180.5809 35.53191 181.0630 30.23416 181.5451 25.61363 182.0272 21.55138 182.5093 17.85971 182.9915 14.63329 183.4736 12.21564 183.9557 10.66465 184.4378 9.699570 184.9199 9.021935 185.4020 8.625668 185.8842 8.397503 186.3663 8.208042 186.8484 8.125221 187.3305 8.433949 187.8126 9.205341 188.2947 10.25083 188.7769 11.20428 189.2590 12.08333 189.7411 13.26070 190.2232 15.10736 190.7053 17.51387 191.1874 19.86330 191.6696 22.18660 192.1517 24.33550 192.6338 26.10520 193.1159 27.49984 193.5980 28.44830 194.0801 28.68106 194.5623 28.26360 195.0444 28.13646 195.5265 28.37531 196.0086 28.95168 196.4907 29.78335 196.9728 30.85571 197.4550 32.29227 197.9371 34.11583 198.4192 36.32199 198.9013 39.08982 199.3834 42.42260 199.8655 46.31434 200.3477 50.89138 200.8298 56.21171 201.3119 61.93359 201.7940 67.83948 202.2761 73.88982 202.7582 80.62480 203.2404 88.25896 203.7225 96.48347 204.2046 104.7288 204.6867 113.2948 205.1688 120.9001 205.6509 126.6423 206.1331 130.4455 206.6152 133.1631 207.0973 134.8823 207.5794 135.5601 208.0615 134.9380 208.5436 132.7926 209.0258 129.9278 209.5079 127.0396 209.9900 124.4566 210.4721 120.3301 210.9542 114.2393 211.4363 106.5980 211.9185 98.69218 212.4006 90.38590 212.8827 82.03639 213.3648 73.95256 213.8469 65.94102 214.3290 58.53847 214.8112 51.68652 215.2933 45.51456 215.7754 40.32007 216.2575 36.29808 216.7396 32.86941 217.2217 29.79056 217.7038 27.18505 218.1860 24.56865 218.6681 21.89759 219.1502 19.21045 219.6323 16.71363 220.1144 14.56365 220.5965 12.37336 221.0787 9.870632 221.5608 6.796597 222.0429 4.143509 222.5250 2.075680 223.0071 0.4640240 223.4892 1.116199 223.9714 2.829140 224.4535 4.275169 224.9356 5.211803 225.4177 5.417004 225.8998 5.655453 226.3819 6.075527 226.8641 6.543751 227.3462 6.531013 227.8283 5.733021 228.3104 4.919876 228.7925 4.525875 229.2746 4.800468 229.7568 4.920345 230.2389 4.843105 230.7210 4.595871 231.2031 4.274635 231.6852 3.911823 232.1673 3.429138 232.6495 2.811287 233.1316 2.137619 233.6137 1.131477 234.0958 0.3357540 234.5779 2.102768 235.0600 3.669556 235.5422 4.874249 236.0243 6.141975 236.5064 7.645069 236.9885 9.343361 237.4706 11.37608 237.9527 13.80070 238.4349 16.51853 238.9170 19.24408 239.3991 21.85605 239.8812 24.65661 240.3633 27.78938 240.8454 31.34802 241.3276 35.01239 241.8097 38.80219 242.2918 42.64045 242.7739 46.41774 243.2560 50.61155 243.7381 54.00990 244.2203 56.15028 244.7024 56.88749 245.1845 56.76403 245.6666 55.69710 246.1487 53.81080 246.6308 51.19415 247.1130 47.25195 247.5951 43.53872 248.0772 40.62863 248.5593 38.62717 249.0414 36.96320 249.5235 35.53968 250.0057 34.51644 250.4878 34.14284 250.9699 34.49171 251.4520 35.37355 251.9341 36.81601 252.4162 38.96393 252.8984 41.02062 253.3805 43.12052 253.8626 45.03815 254.3447 46.53614 254.8268 48.11315 255.3089 48.29839 255.7911 46.42400 256.2732 42.23273 256.7553 38.05180 257.2374 33.62315 257.7195 29.44706 258.2017 26.13554 258.6838 23.79618 259.1659 22.01002 259.6480 20.65015 260.1301 19.72020 260.6122 19.43946 261.0944 20.09580 261.5765 21.04768 262.0586 21.51920 262.5407 21.15859 263.0228 21.29839 263.5049 22.31760 263.9871 24.19101 264.4692 26.02382 264.9513 27.84854 265.4334 29.60856 265.9155 31.31578 266.3976 32.98669 266.8798 34.38660 267.3619 35.20076 267.8440 35.61780 268.3261 37.13776 268.8082 39.92422 269.2903 43.45180 269.7725 47.39378 270.2546 51.78059 270.7367 56.20039 271.2188 60.56402 271.7009 64.87506 272.1830 69.27232 272.6652 73.74973 273.1473 78.23791 273.6294 83.03022 274.1115 88.37995 274.5936 92.38221 275.0757 94.86440 275.5579 95.91924 276.0400 95.77607 276.5221 94.47922 277.0042 91.80193 277.4863 87.15103 277.9684 80.34629 278.4506 74.06159 278.9327 68.51992 279.4148 63.53307 279.8969 58.68317 280.3790 53.93878 280.8611 49.55569 281.3433 45.47408 281.8254 41.67180 282.3075 38.66226 282.7896 36.54330 283.2717 35.13351 283.7538 34.12815 284.2360 33.51838 284.7181 33.23726 285.2002 33.39133 285.6823 33.98469 286.1644 34.57864 286.6465 35.09725 287.1287 35.69156 287.6108 36.72988 288.0929 38.19357 288.5750 39.52843 289.0571 40.45097 289.5392 41.08681 290.0214 41.79298 290.5035 42.53326 290.9856 43.64198 291.4677 45.61543 291.9498 48.37866 292.4319 51.18284 292.9141 53.71184 293.3962 56.23578 293.8783 59.41226 294.3604 63.23446 294.8425 67.43830 295.3246 72.10078 295.8068 77.06038 296.2889 81.63853 296.7710 85.57919 297.2531 89.25608 297.7352 93.31193 298.2173 97.67818 298.6995 101.9407 299.1816 105.4428 299.6637 108.6276 300.1458 112.2977 300.6279 116.5864 301.1100 121.4995 301.5922 126.9618 302.0743 132.9973 302.5564 139.6792 303.0385 148.1309 303.5206 156.9315 304.0027 164.4996 304.4849 170.7453 304.9670 175.1103 305.4491 177.3889 305.9312 177.3099 306.4133 174.2208 306.8954 167.4541 307.3776 157.7714 307.8597 145.3496 308.3418 129.8696 308.8239 114.1633 309.3060 99.37679 309.7881 85.72632 310.2703 74.03133 310.7524 65.08267 311.2345 57.67757 311.7166 51.18103 312.1987 45.54560 312.6808 40.76395 313.1630 36.89235 313.6451 33.83717 314.1272 31.48747 314.6093 30.13033 315.0914 29.25288 315.5735 28.64441 316.0557 28.32081 316.5378 28.37083 317.0199 29.11543 317.5020 30.08009 317.9841 30.92596 318.4662 31.45482 318.9484 32.01487 319.4305 33.00523 319.9126 34.14327 320.3947 34.68581 320.8768 34.11292 321.3589 33.12256 321.8411 32.04407 322.3232 30.95707 322.8053 29.71716 323.2874 28.02566 323.7695 26.21342 324.2516 24.80457 324.7338 24.00013 325.2159 23.49806 325.6980 23.23613 326.1801 23.23499 326.6622 23.35938 327.1443 23.85433 327.6265 24.36165 328.1086 24.52258 328.5907 24.45987 329.0728 23.90426 329.5549 22.64100 330.0370 20.65554 330.5192 18.85278 331.0013 17.05664 331.4834 15.57746 331.9655 14.62419 332.4476 14.37032 332.9297 14.34116 333.4119 14.45634 333.8940 14.75972 334.3761 15.47186 334.8582 16.66001 335.3403 18.11775 335.8224 19.71010 336.3046 21.34363 336.7867 23.43757 337.2688 26.15286 337.7509 29.22605 338.2330 32.15059 338.7151 34.79308 339.1973 37.64559 339.6794 41.00317 340.1615 44.86586 340.6436 48.58544 341.1257 52.04926 341.6078 55.53696 342.0899 59.60434 342.5721 64.26135 343.0542 68.44707 343.5363 71.65217 344.0184 74.11124 344.5005 76.97488 344.9826 80.27568 345.4648 83.57981 345.9469 86.36049 346.4290 88.72414 346.9111 91.14864 347.3932 93.61420 347.8753 96.36398 348.3575 100.0168 348.8396 104.4826 349.3217 108.9767 349.8038 113.3286 350.2859 117.2576 350.7680 120.3046 351.2502 122.6041 351.7323 123.2737 352.2144 121.4510 352.6965 117.1881 353.1786 110.6871 353.6607 100.8566 354.1429 89.40575 354.6250 78.14017 355.1071 67.12809 355.5892 56.77354 356.0713 47.21577 356.5534 38.55280 357.0356 30.92843 357.5177 24.41652 357.9998 18.90932 358.4819 14.77408 358.9640 11.82789 359.4461 9.174629 359.9283 6.252991 360.4104 3.470268 360.8925 1.191231 361.3746 0.3205410 361.8567 1.638565 362.3388 3.159859 362.8210 4.657974 363.3031 5.656075 363.7852 5.472744 364.2673 5.181599 364.7494 5.352898 365.2315 6.237732 365.7137 6.880074 366.1958 7.040203 366.6779 6.873981 367.1600 6.565903 367.6421 5.990154 368.1242 5.424789 368.6064 5.038818 369.0885 4.853916 369.5706 4.242683 370.0527 2.831741 370.5348 1.278862 371.0169 1.1078000E-02 371.4991 0.9256740 371.9812 1.737053 372.4633 2.361809 372.9454 2.902756 373.4275 3.739838 373.9096 5.077850 374.3918 6.374176 374.8739 7.358261 375.3560 7.997520 375.8381 8.461533 376.3202 8.568764 376.8023 8.727791 377.2845 9.604744 377.7666 11.27324 378.2487 13.22353 378.7308 15.25684 379.2129 17.41723 379.6950 19.85254 380.1772 22.61257 380.6593 25.49178 381.1414 28.20769 381.6235 30.80200 382.1056 33.88860 382.5877 37.54105 383.0699 41.78538 383.5520 46.88767 384.0341 52.81437 384.5162 58.74305 384.9983 64.13232 385.4804 69.20487 385.9626 74.69987 386.4447 80.85099 386.9268 86.55678 387.4089 90.71207 387.8910 93.58343 388.3731 95.67123 388.8553 97.52785 389.3374 98.51123 389.8195 97.68768 390.3016 95.14502 390.7837 92.14261 391.2658 89.30750 391.7480 86.50835 392.2301 83.61189 392.7122 80.60007 393.1943 77.46885 393.6764 74.30598 394.1585 71.04139 394.6407 67.54027 395.1228 63.21700 395.6049 59.05340 396.0870 55.46247 396.5691 52.52470 397.0512 50.14701 397.5334 48.63915 398.0155 47.56915 398.4976 46.41521 398.9797 45.13418 399.4618 43.74077 399.9439 42.19048 400.4261 40.48391 400.9082 38.82762 401.3903 37.13215 401.8724 35.56863 402.3545 34.20576 402.8366 32.87265 403.3188 32.21335 403.8009 32.42431 404.2830 33.22667 404.7651 33.90642 405.2472 34.32934 405.7293 34.98598 406.2115 36.08230 406.6936 37.61477 407.1757 39.45425 407.6578 41.59347 408.1399 44.07828 408.6220 46.95235 409.1042 50.21824 409.5863 53.98588 410.0684 58.27645 410.5505 63.31133 411.0326 68.68682 411.5147 75.09012 411.9969 81.96850 412.4790 89.39812 412.9611 97.19823 413.4432 104.9441 413.9253 112.7848 414.4074 120.0802 414.8896 126.7771 415.3717 132.4716 415.8538 136.1294 416.3359 136.8884 416.8180 135.5875 417.3001 132.7311 417.7823 128.3192 418.2644 122.9488 418.7465 115.6882 419.2286 108.0635 419.7107 101.6527 420.1928 97.11847 420.6750 93.37398 421.1571 90.21697 421.6392 87.63343 422.1213 85.48121 422.6034 84.19254 423.0855 82.82699 423.5677 80.94710 424.0498 78.35424 424.5319 76.04491 425.0140 74.22133 425.4961 72.67458 425.9782 71.18805 426.4604 69.93491 426.9425 68.45815 427.4246 66.74857 427.9067 64.84292 428.3888 62.71581 428.8709 60.26999 429.3531 57.70732 429.8352 55.04155 430.3173 52.26428 430.7994 49.60128 431.2815 47.07990 431.7636 44.64156 432.2458 42.23272 432.7279 39.84940 433.2100 37.53252 433.6921 35.23056 434.1742 33.00591 434.6563 31.09450 435.1385 29.46579 435.6206 28.24461 436.1027 27.42812 436.5848 27.13171 437.0669 27.60119 437.5490 29.06313 438.0312 30.91338 438.5133 32.27451 438.9954 33.43379 439.4775 35.18404 439.9596 38.29126 440.4417 41.95078 440.9239 45.61988 441.4060 49.26808 441.8881 52.54794 442.3702 55.56770 442.8523 57.94565 443.3344 59.34577 443.8166 59.93036 444.2987 59.22316 444.7808 56.72940 445.2629 52.78413 445.7450 48.33434 446.2271 43.18900 446.7093 38.00883 447.1914 32.98843 447.6735 28.03021 448.1556 23.55054 448.6377 19.43512 449.1198 15.91542 449.6020 13.29700 450.0841 12.02646 450.5662 10.80855 451.0483 9.321129 451.5304 7.743591 452.0125 6.984344 452.4947 7.226601 452.9768 7.700706 453.4589 8.012993 453.9410 8.160973 454.4231 8.386032 454.9052 8.802132 455.3874 8.948624 455.8695 8.006004 456.3516 6.120598 456.8337 4.412285 457.3158 3.252350 457.7979 2.449455 458.2801 1.730888 458.7622 1.085060 459.2443 0.3979340 459.7264 0.5832670 460.2085 1.576828 460.6906 2.184120 461.1728 2.299385 461.6549 2.093369 462.1370 1.619370 462.6191 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