#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:00:15 +0300 (Thu, 24 May 2018) $ #$Revision: 858 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100023.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_8100023 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 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 R130130.rod _rod_data_source.block 3500000 _rod_database.code 8100023 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 212.3014 0.0000000E+00 212.7835 4.1655999E-02 213.2656 0.1553650 213.7477 0.8238830 214.2299 2.840302 214.7120 6.025970 215.1941 10.72968 215.6762 15.25720 216.1583 19.03915 216.6404 21.91296 217.1226 25.55112 217.6047 30.37253 218.0868 35.41357 218.5689 39.54816 219.0510 42.47650 219.5331 45.21881 220.0153 48.09119 220.4974 51.13940 220.9795 53.95093 221.4616 56.55566 221.9437 58.96436 222.4258 61.23065 222.9080 63.33441 223.3901 65.22437 223.8722 66.92419 224.3543 68.51300 224.8364 69.39801 225.3185 69.26831 225.8007 68.68890 226.2828 68.45660 226.7649 69.04376 227.2470 68.99597 227.7291 67.84296 228.2112 65.43988 228.6934 62.88196 229.1755 60.18652 229.6576 57.31244 230.1397 54.24243 230.6218 50.84821 231.1039 47.56439 231.5861 44.85895 232.0682 41.68658 232.5503 38.94061 233.0324 36.75092 233.5145 34.57635 233.9966 32.02954 234.4788 28.96436 234.9609 25.81763 235.4430 22.61090 235.9251 19.27002 236.4072 16.44446 236.8893 14.17358 237.3715 12.22467 237.8536 10.53180 238.3357 9.104187 238.8178 7.855469 239.2999 6.742737 239.7820 5.757446 240.2642 4.986694 240.7463 4.467529 241.2284 4.106262 241.7105 3.785583 242.1926 3.469788 242.6747 3.243835 243.1569 3.149536 243.6390 3.202209 244.1211 3.246704 244.6032 3.407471 245.0853 3.450867 245.5674 3.051208 246.0496 1.878479 246.5317 0.8834840 247.0138 0.2782590 247.4959 8.7096997E-02 247.9780 0.1723020 248.4601 1.021484 248.9423 1.694153 249.4244 0.9335940 249.9065 2.452728 250.3886 4.854645 250.8707 5.147095 251.3528 3.197083 251.8350 2.144531 252.3171 2.539032 252.7992 3.243103 253.2813 2.996216 253.7634 1.187744 254.2455 0.2102970 254.7277 0.6431880 255.2098 8.1786998E-02 255.6919 2.4567001E-02 256.1740 0.5498960 256.6561 1.276276 257.1382 1.627014 257.6204 1.427338 258.1025 1.282867 258.5846 1.429382 259.0667 1.829132 259.5488 1.524902 260.0309 5.4474000E-02 260.5131 1.421906 260.9952 1.755005 261.4773 0.4906010 261.9594 0.6590580 262.4415 1.444336 262.9236 1.887451 263.4058 2.059387 263.8879 1.749237 264.3700 1.533936 264.8521 1.995667 265.3342 3.475403 265.8163 4.462799 266.2985 4.618958 266.7806 4.091125 267.2627 3.731812 267.7448 3.648956 268.2269 3.505829 268.7090 2.907227 269.1912 1.586487 269.6733 0.9493710 270.1554 1.133850 270.6375 2.072937 271.1196 2.362061 271.6017 1.738739 272.0839 1.148468 272.5660 1.392029 273.0481 2.667206 273.5302 3.438721 274.0123 3.459473 274.4944 2.958282 274.9766 2.533844 275.4587 2.160645 275.9408 1.977814 276.4229 2.159607 276.9050 2.745483 277.3871 3.209717 277.8693 3.484009 278.3514 3.661255 278.8335 3.784088 279.3156 3.750122 279.7977 4.262665 280.2798 6.161530 280.7620 9.445984 281.2441 11.44794 281.7262 11.74295 282.2083 11.23538 282.6904 11.43665 283.1725 12.36469 283.6547 13.67368 284.1368 15.31125 284.6189 17.23709 285.1010 19.15579 285.5831 21.09055 286.0652 22.92981 286.5474 24.44745 287.0295 25.65033 287.5116 26.86212 287.9937 28.15851 288.4758 29.57288 288.9579 31.30939 289.4401 33.43881 289.9222 35.59225 290.4043 37.33496 290.8864 38.69482 291.3685 39.86740 291.8506 40.64737 292.3328 41.32446 292.8149 42.94131 293.2970 45.57227 293.7791 48.27481 294.2612 49.97571 294.7433 50.88226 295.2255 51.77057 295.7076 52.72711 296.1897 53.91473 296.6718 55.76593 297.1539 58.25980 297.6360 60.89691 298.1182 63.52820 298.6003 65.97351 299.0824 67.79004 299.5645 68.62915 300.0466 69.03348 300.5287 69.55789 301.0109 70.24258 301.4930 71.39557 301.9751 73.69788 302.4572 76.53824 302.9393 78.84705 303.4214 80.37653 303.9036 81.39288 304.3857 81.90118 304.8678 82.06012 305.3499 82.44592 305.8320 83.75629 306.3141 85.36484 306.7963 86.39801 307.2784 86.50626 307.7605 86.61032 308.2426 87.80612 308.7247 89.68073 309.2068 91.17426 309.6890 90.84207 310.1711 90.27875 310.6532 91.05643 311.1353 93.58508 311.6174 96.31036 312.0995 98.32330 312.5817 99.77362 313.0638 100.9617 313.5459 101.6115 314.0280 102.3415 314.5101 103.3942 314.9922 104.7643 315.4744 106.8474 315.9565 111.1581 316.4386 115.8638 316.9207 118.8387 317.4028 117.1979 317.8849 115.7920 318.3671 117.3570 318.8492 121.7441 319.3313 124.6568 319.8134 123.1552 320.2955 120.3394 320.7776 118.7067 321.2598 119.5932 321.7419 120.8301 322.2240 122.1280 322.7061 123.4281 323.1882 124.4750 323.6703 125.1362 324.1525 125.5760 324.6346 125.8710 325.1167 125.7484 325.5988 125.8623 326.0809 126.5265 326.5630 127.4967 327.0452 128.1066 327.5273 128.1525 328.0094 128.1120 328.4915 128.1854 328.9736 128.4296 329.4557 128.2369 329.9379 127.0729 330.4200 125.7222 330.9021 125.4182 331.3842 127.0938 331.8663 128.4743 332.3484 128.7905 332.8306 127.7238 333.3127 126.5406 333.7948 125.2616 334.2769 124.1693 334.7590 123.6266 335.2411 124.2056 335.7233 124.0462 336.2054 122.5516 336.6875 119.7989 337.1696 117.5450 337.6517 115.9795 338.1339 114.5015 338.6160 112.6682 339.0981 110.4122 339.5802 108.0594 340.0623 105.6768 340.5444 103.2259 341.0266 100.7224 341.5087 98.14285 341.9908 95.47083 342.4729 92.68326 342.9550 89.80127 343.4371 86.50854 343.9193 82.68625 344.4014 78.67328 344.8835 75.35141 345.3656 72.71411 345.8477 69.75348 346.3298 65.61380 346.8120 60.63510 347.2941 56.60040 347.7762 53.62198 348.2583 51.00082 348.7404 47.86209 349.2225 44.33423 349.7047 40.95224 350.1868 38.01328 350.6689 35.32178 351.1510 32.37689 351.6331 29.20099 352.1152 26.23788 352.5974 23.88657 353.0795 22.00125 353.5616 20.34366 354.0437 18.97943 354.5258 17.65286 355.0079 16.09467 355.4901 14.33496 355.9722 12.46744 356.4543 10.12808 356.9364 7.919006 357.4185 6.504486 357.9006 6.223572 358.3828 6.162476 358.8649 5.613708 359.3470 4.868225 359.8291 4.502472 360.3112 5.179932 360.7933 6.002869 361.2755 6.403320 361.7576 6.270386 362.2397 6.128082 362.7218 6.070099 363.2039 6.140106 363.6860 6.387177 364.1682 6.737518 364.6503 7.347748 365.1324 8.330933 365.6145 9.675323 366.0966 11.09302 366.5787 12.72510 367.0609 14.29993 367.5430 15.64371 368.0251 16.56250 368.5072 17.46899 368.9893 18.44791 369.4714 19.44458 369.9536 20.26212 370.4357 20.79630 370.9178 21.26318 371.3999 21.75385 371.8820 22.30768 372.3641 22.77820 372.8463 23.14075 373.3284 23.43686 373.8105 23.74057 374.2926 24.10370 374.7747 24.35135 375.2568 24.43936 375.7390 24.36172 376.2211 24.10492 376.7032 23.64075 377.1853 23.02435 377.6674 22.20026 378.1495 21.11688 378.6317 20.29987 379.1138 20.07239 379.5959 20.03448 380.0780 18.71356 380.5601 16.01974 381.0422 13.15692 381.5244 10.96552 382.0065 9.323181 382.4886 7.666687 382.9707 5.879578 383.4528 4.189880 383.9349 3.110992 384.4171 2.488739 384.8992 1.508392 385.3813 0.9998780 385.8634 3.912842 386.3455 5.041870 386.8276 4.248840 387.3098 3.327179 387.7919 4.090485 388.2740 5.779510 388.7561 7.061279 389.2382 7.917084 389.7203 7.815979 390.2025 5.379578 390.6846 1.205170 391.1667 1.930420 391.6488 1.790558 392.1309 0.2837830 392.6130 1.065155 393.0952 1.969482 393.5773 2.598602 394.0594 3.011108 394.5415 3.179596 395.0236 3.053925 395.5057 2.460846 395.9879 1.701904 396.4700 0.9059450 396.9521 0.1002500 397.4342 0.8833010 397.9163 1.832458 398.3984 3.088348 398.8806 4.962524 399.3627 9.392517 399.8448 12.21268 400.3269 12.00693 400.8090 9.327362 401.2911 8.442169 401.7733 10.45630 402.2554 12.93393 402.7375 14.53781 403.2196 14.61267 403.7017 15.52585 404.1838 17.64700 404.6660 20.35495 405.1481 22.38181 405.6302 23.53821 406.1123 24.74957 406.5944 26.40021 407.0765 28.46576 407.5587 30.31702 408.0408 31.94504 408.5229 33.41312 409.0050 34.66675 409.4871 35.73151 409.9692 37.11453 410.4514 39.15814 410.9335 41.32138 411.4156 42.37369 411.8977 42.38168 412.3798 42.17969 412.8619 42.40704 413.3441 42.80820 413.8262 42.78922 414.3083 42.19833 414.7904 41.62073 415.2725 41.77631 415.7546 42.36053 416.2368 42.72595 416.7189 42.37534 417.2010 41.84885 417.6831 41.55887 418.1652 41.51038 418.6473 41.49057 419.1295 41.43243 419.6116 41.33182 420.0937 41.17508 420.5758 40.72540 421.0579 40.54333 421.5400 41.11105 422.0222 42.08380 422.5043 42.60782 422.9864 41.72375 423.4685 41.03354 423.9506 41.18610 424.4327 42.45236 424.9149 43.82150 425.3970 45.75159 425.8791 47.49759 426.3612 48.23264 426.8433 46.81244 427.3254 46.22134 427.8076 47.14697 428.2897 49.35303 428.7718 51.16702 429.2539 52.46762 429.7360 53.58124 430.2181 54.61264 430.7003 55.50351 431.1824 56.70190 431.6645 58.27481 432.1466 60.07355 432.6287 61.78638 433.1108 63.40063 433.5930 65.28217 434.0751 67.78726 434.5572 70.64465 435.0393 72.77917 435.5214 74.16772 436.0035 75.64951 436.4857 78.24698 436.9678 81.48782 437.4499 84.21329 437.9320 85.98642 438.4141 87.52368 438.8962 89.46240 439.3784 91.78302 439.8605 94.43289 440.3426 97.73660 440.8247 101.1230 441.3068 104.2020 441.7889 106.9174 442.2711 109.2720 442.7532 111.0341 443.2353 112.4066 443.7174 113.6523 444.1995 115.1113 444.6816 116.5047 445.1638 117.6960 445.6459 118.6257 446.1280 119.4652 446.6101 120.5168 447.0922 121.3228 447.5743 121.7421 448.0565 121.8927 448.5386 121.9528 449.0207 121.5898 449.5028 121.0352 449.9849 120.7708 450.4670 120.9751 450.9492 121.0350 451.4313 120.8535 451.9134 120.4511 452.3955 119.9113 452.8776 119.3036 453.3597 118.5152 453.8419 117.3560 454.3240 115.8476 454.8061 114.4597 455.2882 113.2127 455.7703 112.2143 456.2524 111.9149 456.7346 112.2001 457.2167 112.2146 457.6988 111.2274 458.1809 109.8560 458.6630 109.3516 459.1451 109.6718 459.6273 109.8412 460.1094 108.4721 460.5915 106.6920 461.0736 106.0692 461.5557 107.3214 462.0378 108.9324 462.5200 109.8140 463.0021 110.3560 463.4842 111.3201 463.9663 113.4514 464.4484 115.6564 464.9305 117.3493 465.4127 118.4802 465.8948 119.7451 466.3769 121.3939 466.8590 123.1333 467.3411 124.7459 467.8232 125.4437 468.3054 127.1361 468.7875 130.4073 469.2696 134.5891 469.7517 138.0672 470.2338 140.5551 470.7159 142.8375 471.1981 145.1010 471.6802 147.3332 472.1623 150.0018 472.6444 153.2346 473.1265 156.4856 473.6086 159.1100 474.0908 161.1153 474.5729 163.1781 475.0550 165.5010 475.5371 167.8046 476.0192 169.5212 476.5013 170.6962 476.9835 171.6899 477.4656 172.8769 477.9477 173.9702 478.4298 174.4098 478.9119 174.1555 479.3940 173.6912 479.8762 173.5802 480.3583 173.4402 480.8404 172.7587 481.3225 171.2314 481.8046 169.3380 482.2867 167.3235 482.7689 165.1420 483.2510 162.6685 483.7331 159.9327 484.2152 156.8482 484.6973 153.2567 485.1794 148.9704 485.6616 144.9791 486.1437 141.6815 486.6258 138.5324 487.1079 135.1000 487.5900 131.4453 488.0721 127.3094 488.5543 122.4023 489.0364 117.0786 489.5185 112.4896 490.0006 108.8979 490.4827 105.3255 490.9648 101.4268 491.4470 97.19073 491.9291 92.67923 492.4112 87.83914 492.8933 83.11526 493.3754 79.02890 493.8575 75.46680 494.3397 72.00403 494.8218 68.59735 495.3039 65.23599 495.7860 61.98389 496.2681 58.82594 496.7502 55.71962 497.2324 52.49588 497.7145 49.36253 498.1966 46.57516 498.6787 44.11797 499.1608 41.66306 499.6429 38.86807 500.1251 36.06299 500.6072 33.44077 501.0893 30.95494 501.5714 28.83241 502.0535 27.37154 502.5356 26.28374 503.0178 24.90326 503.4999 23.04530 503.9820 20.99185 504.4641 18.71030 504.9462 16.17517 505.4283 14.08907 505.9105 12.54712 506.3926 11.34216 506.8747 10.40860 507.3568 9.820770 507.8389 9.005508 508.3210 7.854645 508.8032 6.597198 509.2853 5.737579 509.7674 5.241104 510.2495 4.534988 510.7316 3.030869 511.2137 1.295792 511.6959 0.7861790 512.1780 1.411499 512.6601 1.916718 513.1422 1.163620 513.6243 0.1642300 514.1064 1.220245 514.5886 1.848679 515.0707 2.226685 515.5528 2.245651 516.0349 2.132401 516.5170 2.222183 516.9991 2.900314 517.4813 3.507889 517.9634 3.795761 518.4455 3.793060 518.9276 3.788544 519.4097 3.826401 519.8918 3.853668 520.3740 3.861053 520.8561 3.893448 521.3382 3.757553 521.8203 3.375824 522.3024 2.922256 522.7845 2.625961 523.2667 2.535797 523.7488 2.331955 524.2309 1.905273 524.7130 1.371735 525.1951 1.056381 525.6772 0.9539790 526.1594 0.8171080 526.6415 0.4775540 527.1236 6.8049999E-03 527.6057 0.4877780 528.0878 1.006439 528.5699 1.393234 529.0521 1.459412 529.5342 1.338196 530.0163 1.185196 530.4984 0.9818120 530.9805 0.8732450 531.4626 0.9561310 531.9448 1.192078 532.4269 1.506195 532.9090 1.860764 533.3911 2.300797 533.8732 3.003067 534.3553 3.983368 534.8375 4.395905 535.3196 3.737228 535.8017 2.986572 536.2838 2.719513 536.7659 3.204285 537.2480 3.367889 537.7302 3.079086 538.2123 2.633865 538.6944 2.473846 539.1765 2.610596 539.6586 2.859848 540.1407 3.262939 540.6229 3.673019 541.1050 3.593765 541.5871 3.087585 542.0692 2.757782 542.5513 3.134384 543.0334 3.871475 543.5156 4.479828 543.9977 4.930069 544.4798 5.242157 544.9619 5.277176 545.4440 5.243149 545.9261 5.371490 546.4083 5.820190 546.8904 6.293518 547.3725 6.650177 547.8546 6.957733 548.3367 7.366959 548.8188 8.072495 549.3010 8.690109 549.7831 9.093994 550.2652 9.286407 550.7473 9.521179 551.2294 9.761734 551.7115 10.10732 552.1937 10.66476 552.6758 11.46863 553.1579 12.17590 553.6400 12.76418 554.1221 13.29037 554.6042 13.80896 555.0864 14.32620 555.5685 14.85332 556.0506 15.30147 556.5327 15.87308 557.0148 17.03795 557.4969 18.62732 557.9791 20.01387 558.4612 20.66518 558.9433 21.07089 559.4254 21.58444 559.9075 22.23265 560.3896 22.95129 560.8718 23.69807 561.3539 24.50874 561.8360 25.39981 562.3181 26.21420 562.8002 27.38518 563.2823 29.38934 563.7645 31.55881 564.2466 32.80101 564.7287 32.62096 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