#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:02:45 +0300 (Thu, 26 Apr 2018) $ #$Revision: 627 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100012.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_8100012 loop_ _publ_author_name 'Demartin, F.' 'Pilati, T.' 'Gay, H. D.' 'Gramaccioli, C. M.' _publ_section_title ; The crystal structure of a mineral related to paulkerrite Locality: granitic pegmatites in Cerro Blanco, Tanti, Cordoba, Argentina ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 57 _journal_page_last 71 _journal_volume 208 _journal_year 1993 _chemical_compound_source R130130 _chemical_formula_sum 'Al0.14 F0.8 Fe1.78 H23.2 K0.32 Mg0.08 Mn1.5 O32.76 P4 Ti1.56' _chemical_name_mineral Benyacarite _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 10.561 _cell_length_b 20.585 _cell_length_c 12.516 _cell_volume 2720.956 _exptl_crystal_density_diffrn 2.347 _cod_original_formula_sum 'Mn1.5 Fe1.78 Mg.08 Ti1.56 Al.14 P4 F.8 O32.76 K.32 H23.2' _cod_database_code 9008434 _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 R130130.rod _rod_data_source.block 3500000 _rod_database.code 8100012 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 9008434 COD http://www.crystallography.net/cod/9008434.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 116.2696 0.0000000E+00 116.7517 2.1361999E-02 117.2339 0.1960450 117.7160 0.3313900 118.1981 0.1872250 118.6802 0.2592160 119.1623 0.7457580 119.6444 1.578827 120.1266 2.467712 120.6087 3.263458 121.0908 3.983276 121.5729 4.768372 122.0550 5.847565 122.5371 6.879822 123.0193 7.354675 123.5014 7.144073 123.9835 6.899292 124.4656 6.801483 124.9477 6.901062 125.4298 7.355499 125.9120 8.337158 126.3941 9.644897 126.8762 10.84860 127.3583 11.88516 127.8404 13.19897 128.3225 14.64310 128.8047 15.63806 129.2868 16.04520 129.7689 15.46152 130.2510 13.93677 130.7331 12.75525 131.2152 12.47138 131.6974 12.09689 132.1795 11.31152 132.6616 10.21933 133.1437 9.132660 133.6258 8.339630 134.1079 7.915283 134.5901 7.279083 135.0722 6.340118 135.5543 5.310394 136.0364 4.267487 136.5185 3.236420 137.0006 2.256866 137.4828 1.380890 137.9649 0.6218870 138.4470 0.2814940 138.9291 0.1579280 139.4112 0.2019350 139.8933 0.6803890 140.3755 1.407745 140.8576 2.341705 141.3397 2.981964 141.8218 3.018158 142.3039 3.071503 142.7860 3.297821 143.2681 3.707825 143.7503 4.371399 144.2324 5.433075 144.7145 6.618744 145.1966 7.722076 145.6787 8.733398 146.1608 9.628113 146.6430 10.27383 147.1251 10.61865 147.6072 11.23395 148.0893 12.88199 148.5714 14.42862 149.0535 15.15134 149.5357 14.91571 150.0178 14.24084 150.4999 13.89398 150.9820 14.08035 151.4641 14.15869 151.9462 14.03592 152.4284 13.82474 152.9105 13.64685 153.3926 13.54108 153.8747 13.41782 154.3568 13.06079 154.8389 12.72592 155.3211 11.75391 155.8032 9.447906 156.2853 6.688812 156.7674 4.561584 157.2495 3.624084 157.7316 3.607605 158.2138 3.397919 158.6959 3.126617 159.1780 2.560333 159.6601 1.350006 160.1422 0.2268070 160.6243 1.524933 161.1065 2.137390 161.5886 2.187225 162.0707 2.337006 162.5528 2.800720 163.0349 3.158051 163.5170 3.047028 163.9991 2.517944 164.4813 2.108398 164.9634 2.359039 165.4455 2.901215 165.9276 2.889160 166.4097 1.947540 166.8918 0.6387940 167.3740 0.4420470 167.8561 1.272369 168.3382 1.959656 168.8203 2.209198 169.3024 2.422363 169.7845 3.203217 170.2667 5.074066 170.7488 7.473145 171.2309 9.046387 171.7130 9.375427 172.1951 9.603363 172.6772 10.22598 173.1594 11.05441 173.6415 11.79523 174.1236 12.20374 174.6057 12.38699 175.0878 13.12009 175.5699 15.41193 176.0521 17.10492 176.5342 17.18124 177.0163 16.28848 177.4984 15.57767 177.9805 15.92545 178.4626 17.34470 178.9448 18.49335 179.4269 19.54034 179.9090 20.16174 180.3911 19.96442 180.8732 19.19821 181.3553 18.47147 181.8375 18.33240 182.3196 18.87589 182.8017 19.05121 183.2838 18.77866 183.7659 18.30154 184.2480 17.74149 184.7301 17.09268 185.2123 16.23572 185.6944 14.98792 186.1765 13.26364 186.6586 12.04907 187.1407 11.53818 187.6228 11.37732 188.1050 11.54593 188.5871 11.99930 189.0692 12.16196 189.5513 11.21927 190.0334 9.222168 190.5155 7.896698 190.9977 7.864899 191.4798 8.397491 191.9619 8.742828 192.4440 8.823059 192.9261 8.691345 193.4082 8.241516 193.8904 7.577362 194.3725 7.018066 194.8546 6.527802 195.3367 6.220459 195.8188 6.370789 196.3009 7.123444 196.7831 8.086334 197.2652 9.140900 197.7473 10.22293 198.2294 11.06836 198.7115 11.18619 199.1936 10.85492 199.6758 11.39731 200.1579 13.45627 200.6400 15.58551 201.1221 16.86676 201.6042 17.57599 202.0863 18.38895 202.5685 19.88901 203.0506 22.01968 203.5327 23.73071 204.0148 24.32111 204.4969 25.21060 204.9790 27.23325 205.4612 30.01334 205.9433 32.59973 206.4254 34.00308 206.9075 34.10724 207.3896 35.28659 207.8717 38.98911 208.3539 42.50339 208.8360 44.88025 209.3181 46.29230 209.8002 47.41998 210.2823 48.83636 210.7644 50.54688 211.2466 52.43167 211.7287 54.37125 212.2108 56.56766 212.6929 59.40302 213.1750 62.65091 213.6571 65.68134 214.1393 67.86496 214.6214 69.02441 215.1035 70.50256 215.5856 72.84988 216.0677 74.98291 216.5498 76.13617 217.0320 76.45471 217.5141 76.80469 217.9962 77.97720 218.4783 80.10046 218.9604 81.84485 219.4425 83.16138 219.9247 84.24280 220.4068 85.18576 220.8889 86.00021 221.3710 86.64786 221.8531 87.05518 222.3352 87.19205 222.8174 87.44739 223.2995 88.30145 223.7816 88.93198 224.2637 88.52350 224.7458 87.09518 225.2279 85.65558 225.7100 85.13947 226.1922 85.38464 226.6743 85.04205 227.1564 83.78360 227.6385 82.05777 228.1206 80.34888 228.6027 78.69629 229.0849 76.63464 229.5670 73.54272 230.0491 69.77560 230.5312 66.30853 231.0133 63.27612 231.4954 60.63879 231.9776 58.50250 232.4597 56.94763 232.9418 55.33713 233.4239 53.26831 233.9060 50.86563 234.3881 48.23062 234.8703 45.09271 235.3524 41.98270 235.8345 39.76990 236.3166 38.68466 236.7987 37.48276 237.2808 35.20203 237.7630 32.53464 238.2451 30.22333 238.7272 28.54553 239.2093 27.24597 239.6914 25.94849 240.1735 24.63028 240.6557 23.37262 241.1378 22.05350 241.6199 20.86908 242.1020 20.14594 242.5841 20.11362 243.0662 20.22565 243.5484 19.34521 244.0305 16.87125 244.5126 15.07727 244.9947 15.06070 245.4768 15.69037 245.9589 16.06683 246.4410 15.88657 246.9232 15.37140 247.4053 14.89743 247.8874 14.52866 248.3695 14.03894 248.8516 13.14133 249.3337 12.26462 249.8159 11.85040 250.2980 12.01382 250.7801 12.33655 251.2622 12.03278 251.7443 10.62131 252.2264 9.686401 252.7086 9.615784 253.1907 9.828369 253.6728 9.966492 254.1549 9.922302 254.6370 9.748993 255.1191 9.472046 255.6013 8.859558 256.0834 8.682861 256.5655 9.495300 257.0476 10.28296 257.5297 10.31458 258.0118 9.495605 258.4940 8.305481 258.9761 7.375366 259.4582 6.792755 259.9403 6.271393 260.4224 5.705353 260.9045 5.259674 261.3867 5.091797 261.8688 5.184784 262.3509 5.369720 262.8330 5.463959 263.3151 5.471985 263.7972 5.351685 264.2794 4.948029 264.7615 4.573090 265.2436 4.510132 265.7257 4.695465 266.2078 4.774445 266.6899 4.364990 267.1721 3.351318 267.6542 2.598053 268.1363 2.180908 268.6184 1.896362 269.1005 1.784821 269.5826 1.754150 270.0648 1.521454 270.5469 0.7845460 271.0290 0.4878850 271.5111 1.116028 271.9932 0.5239870 272.4753 3.4179999E-03 272.9575 0.2178960 273.4396 0.9797060 273.9217 1.629761 274.4038 1.715240 274.8859 1.287231 275.3680 0.9603270 275.8501 0.7256470 276.3322 0.5690610 276.8144 0.5470890 277.2965 0.6020810 277.7786 0.6105040 278.2607 0.5050660 278.7428 0.3038330 279.2249 8.0963001E-02 279.7071 8.1909001E-02 280.1892 0.2109680 280.6713 1.227875 281.1534 2.592346 281.6355 3.535187 282.1176 3.652222 282.5998 3.400879 283.0819 4.014984 283.5640 5.885773 284.0461 7.723297 284.5282 9.428345 285.0103 10.90640 285.4925 11.93176 285.9746 12.39340 286.4567 12.61334 286.9388 13.08093 287.4209 13.71350 287.9030 14.81628 288.3852 16.84872 288.8673 19.21375 289.3494 21.12616 289.8315 22.39578 290.3136 23.48734 290.7957 25.08362 291.2779 27.31134 291.7600 28.92773 292.2421 29.16714 292.7242 29.10101 293.2063 29.78458 293.6884 31.35141 294.1706 33.28479 294.6527 35.18622 295.1348 37.05075 295.6169 38.84912 296.0990 40.40799 296.5811 42.02585 297.0633 44.15469 297.5454 46.72372 298.0275 48.91306 298.5096 49.95837 298.9917 50.08862 299.4738 50.91861 299.9560 52.81253 300.4381 55.04916 300.9202 57.45859 301.4023 59.94031 301.8844 62.06183 302.3665 63.50290 302.8487 64.49228 303.3308 65.75357 303.8129 67.37653 304.2950 69.09021 304.7771 70.87769 305.2592 72.67133 305.7414 74.31790 306.2235 75.78522 306.7056 77.02597 307.1877 77.76755 307.6698 77.74026 308.1519 78.28314 308.6341 80.34753 309.1162 83.15707 309.5983 85.34262 310.0804 86.50784 310.5625 87.18674 311.0446 87.84967 311.5268 88.43539 312.0089 89.71725 312.4910 92.57425 312.9731 95.87085 313.4552 98.11945 313.9373 99.06879 314.4195 99.85318 314.9016 101.6198 315.3837 104.2912 315.8658 106.5060 316.3479 108.0015 316.8300 109.1085 317.3121 109.9744 317.7943 110.6364 318.2764 111.3422 318.7585 112.2668 319.2406 113.3765 319.7227 114.4604 320.2048 115.7505 320.6870 116.7968 321.1691 117.1469 321.6512 116.9971 322.1333 117.0879 322.6154 117.8734 323.0975 118.9818 323.5797 119.4766 324.0618 119.1794 324.5439 118.7597 325.0260 118.3237 325.5081 118.0201 325.9902 118.1162 326.4724 118.6992 326.9545 119.4321 327.4366 119.8697 327.9187 120.0395 328.4008 120.0002 328.8829 119.5258 329.3651 118.9873 329.8472 118.8506 330.3293 119.1487 330.8114 119.4958 331.2935 119.5335 331.7756 119.2607 332.2578 119.0363 332.7399 118.9235 333.2220 118.7610 333.7041 118.4365 334.1862 117.9544 334.6683 117.3544 335.1505 116.6706 335.6326 115.9089 336.1147 115.1126 336.5968 114.5839 337.0789 113.6638 337.5610 111.9093 338.0432 109.5688 338.5253 107.2414 339.0074 105.2197 339.4895 103.3055 339.9716 100.9649 340.4537 97.94754 340.9359 95.07190 341.4180 92.69998 341.9001 90.48911 342.3822 88.01859 342.8643 85.17484 343.3464 82.03909 343.8286 78.65961 344.3107 74.76926 344.7928 71.55563 345.2749 69.82318 345.7570 68.24686 346.2391 65.66785 346.7213 62.10345 347.2034 58.45255 347.6855 55.63675 348.1676 53.71185 348.6497 51.00735 349.1318 46.74493 349.6140 42.62756 350.0961 39.38965 350.5782 36.90656 351.0603 34.81686 351.5424 32.96530 352.0245 31.27472 352.5067 29.37628 352.9888 26.78381 353.4709 24.59219 353.9530 23.11359 354.4351 22.03696 354.9172 21.05481 355.3994 20.05167 355.8815 18.96951 356.3636 17.66229 356.8457 15.79922 357.3278 14.41452 357.8099 13.95303 358.2920 13.58630 358.7741 12.61948 359.2563 11.08380 359.7384 9.627686 360.2205 8.910065 360.7026 9.028687 361.1847 8.941772 361.6668 8.460632 362.1490 7.987640 362.6311 7.596069 363.1132 7.312531 363.5953 7.187286 364.0774 7.253540 364.5595 7.481689 365.0417 7.754700 365.5238 8.203522 366.0059 8.507568 366.4880 8.437775 366.9701 8.311188 367.4522 8.443726 367.9344 8.935242 368.4165 9.640259 368.8986 10.44476 369.3807 11.64832 369.8628 12.09525 370.3449 11.03134 370.8271 9.856567 371.3092 9.261139 371.7913 9.265930 372.2734 9.503021 372.7555 9.699524 373.2376 9.856934 373.7198 9.960663 374.2019 10.01981 374.6840 10.00519 375.1661 9.839050 375.6482 9.612518 376.1303 9.518372 376.6125 9.703247 377.0946 9.929352 377.5767 9.602295 378.0588 8.506866 378.5409 7.461792 379.0230 6.899902 379.5052 6.346405 379.9873 5.276550 380.4694 3.597565 380.9515 2.016907 381.4336 1.471588 381.9157 1.928925 382.3979 1.847168 382.8800 0.5701600 383.3621 0.7494200 383.8442 1.287537 384.3263 1.198730 384.8084 1.098480 385.2906 1.253082 385.7727 1.626541 386.2548 2.241486 386.7369 3.215988 387.2190 3.990555 387.7011 4.013596 388.1833 3.699112 388.6654 3.659988 389.1475 4.169708 389.6296 4.684509 390.1117 4.702011 390.5938 4.271606 391.0760 3.742020 391.5581 3.169281 392.0402 2.612091 392.5223 2.183075 393.0044 1.896713 393.4865 1.528412 393.9687 0.9061890 394.4508 0.1721500 394.9329 0.4032440 395.4150 0.7609560 395.8971 1.180649 396.3792 1.973648 396.8614 3.097198 397.3435 4.008804 397.8256 4.661697 398.3077 5.116913 398.7898 5.234772 399.2719 5.145599 399.7540 5.294891 400.2361 5.909012 400.7183 6.897110 401.2004 8.040848 401.6825 9.495178 402.1646 10.81024 402.6467 11.81981 403.1288 12.69170 403.6110 13.59798 404.0931 14.58154 404.5752 15.62527 405.0573 16.72472 405.5394 17.91077 406.0215 18.97549 406.5037 19.75677 406.9858 20.58617 407.4679 21.67867 407.9500 22.95853 408.4321 24.23515 408.9142 25.40704 409.3964 26.45441 409.8785 27.30510 410.3606 28.09216 410.8427 28.46144 411.3248 27.77451 411.8069 26.99455 412.2891 27.23315 412.7712 28.68921 413.2533 30.42833 413.7354 31.14726 414.2175 30.53325 414.6996 30.14967 415.1818 30.24132 415.6639 30.34686 416.1460 30.21902 416.6281 29.95598 417.1102 29.84106 417.5923 30.08545 418.0745 30.57535 418.5566 30.92912 419.0387 31.16084 419.5208 31.22079 420.0029 30.83255 420.4850 30.41949 420.9672 30.45728 421.4493 31.07167 421.9314 31.77536 422.4135 32.07739 422.8956 31.99355 423.3777 31.81367 423.8599 31.44389 424.3420 31.18379 424.8241 31.29730 425.3062 31.70560 425.7883 32.12318 426.2704 32.45613 426.7526 32.71912 427.2347 32.82047 427.7168 32.73053 428.1989 32.97244 428.6810 33.94765 429.1631 35.39563 429.6453 36.69543 430.1274 37.85770 430.6095 38.84373 431.0916 39.43622 431.5737 39.86546 432.0558 40.64430 432.5380 41.92717 433.0201 43.36423 433.5022 44.55156 433.9843 45.44516 434.4664 46.39369 434.9485 47.36880 435.4307 48.43352 435.9128 49.61772 436.3949 50.92474 436.8770 52.37363 437.3591 53.98958 437.8412 55.72630 438.3234 57.39035 438.8055 58.97264 439.2876 60.44261 439.7697 61.82426 440.2518 63.11055 440.7339 64.27760 441.2160 65.29515 441.6982 66.13480 442.1803 66.67587 442.6624 66.80328 443.1445 67.47966 443.6266 69.59631 444.1087 71.30040 444.5909 71.74408 445.0730 71.42751 445.5551 71.25208 446.0372 71.68974 446.5193 72.43454 447.0014 72.79115 447.4836 72.62027 447.9657 72.50763 448.4478 72.79686 448.9299 73.04301 449.4120 72.93095 449.8941 72.46024 450.3763 71.87782 450.8584 71.29776 451.3405 70.74541 451.8226 70.42276 452.3047 70.50012 452.7868 70.40558 453.2690 69.45671 453.7511 68.19617 454.2332 67.43578 454.7153 67.47005 455.1974 67.76196 455.6795 67.88609 456.1617 67.89363 456.6438 68.06285 457.1259 68.58109 457.6080 69.14926 458.0901 69.25357 458.5722 68.87799 459.0544 68.64743 459.5365 68.69548 460.0186 68.97617 460.5007 69.53604 460.9828 70.28343 461.4649 70.83238 461.9471 70.84529 462.4292 70.57037 462.9113 71.07491 463.3934 73.16943 463.8755 74.98663 464.3576 75.99454 464.8398 76.73566 465.3219 77.79947 465.8040 79.30937 466.2861 80.99098 466.7682 82.53764 467.2503 83.94617 467.7325 85.46710 468.2146 87.01566 468.6967 88.76149 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