#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:23:03 +0300 (Thu, 24 May 2018) $ #$Revision: 696 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000208.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_1000208 loop_ _publ_author_name 'Dzikowski, T. J.' 'Groat, L. A.' 'Jambor, J. L.' _publ_section_title ; The symmetry and crystal structure of gorceixite, BaAl3[PO3(O,OH)]2(OH)6, a member of the alunite supergroup Locality: Rapid Creek area, Yukon Territory, Canada ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 951 _journal_page_last 958 _journal_paper_doi 10.2113/gscanmin.44.4.951 _journal_volume 44 _journal_year 2006 _chemical_compound_source R060158 _chemical_formula_sum 'Al3 Ba0.882 H7 O14 P2' _chemical_name_mineral Gorceixite _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 7.0538 _cell_length_b 7.0538 _cell_length_c 17.2746 _cell_volume 744.363 _exptl_crystal_density_diffrn 3.313 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum 'Ba.882 Al3 P2 O14 H7' _cod_database_code 9010576 _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 R060158.rod _rod_data_source.block 3500000 _rod_database.code 1000208 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 9010576 COD http://www.crystallography.net/cod/9010576.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 148.5999 0.0000000E+00 149.0820 5.4458998E-02 149.5641 0.2237550 150.0462 1.026031 150.5283 3.536484 151.0105 6.475067 151.4926 7.341095 151.9747 7.570175 152.4568 8.441315 152.9389 10.27534 153.4210 12.58992 153.9032 14.78496 154.3853 16.51343 154.8674 18.25458 155.3495 20.15387 155.8316 22.30426 156.3138 24.51149 156.7959 26.70341 157.2780 28.90054 157.7601 31.15207 158.2422 32.94696 158.7243 35.17249 159.2065 38.37651 159.6886 43.31911 160.1707 48.00322 160.6528 51.61412 161.1349 54.53214 161.6170 57.72705 162.0992 61.63298 162.5813 65.89197 163.0634 70.23083 163.5455 74.57635 164.0276 78.89563 164.5097 83.04599 164.9919 87.07303 165.4740 91.25830 165.9561 95.57996 166.4382 100.1912 166.9203 105.3148 167.4025 111.6169 167.8846 117.8332 168.3667 123.1358 168.8488 127.6423 169.3309 132.0739 169.8130 137.1124 170.2952 142.2818 170.7773 146.9151 171.2594 150.4567 171.7415 153.6801 172.2236 157.3765 172.7057 161.6217 173.1879 165.8965 173.6700 169.9743 174.1521 173.8919 174.6342 177.4256 175.1163 180.9800 175.5984 184.5083 176.0806 187.9687 176.5627 191.1841 177.0448 192.9831 177.5269 192.4712 178.0090 190.4087 178.4911 188.0938 178.9733 186.8508 179.4554 185.4925 179.9375 181.7450 180.4196 175.4038 180.9017 168.3357 181.3839 162.4897 181.8660 157.4994 182.3481 151.7880 182.8302 144.3239 183.3123 135.7083 183.7944 127.2435 184.2766 118.8756 184.7587 110.7726 185.2408 102.9648 185.7229 95.51389 186.2050 88.36600 186.6871 81.78052 187.1693 75.50699 187.6514 68.83353 188.1335 61.43985 188.6156 54.27667 189.0977 48.73163 189.5798 44.76378 190.0620 41.23016 190.5441 37.50400 191.0262 33.64758 191.5083 30.16818 191.9904 27.10222 192.4725 24.26190 192.9547 21.28337 193.4368 18.13585 193.9189 15.13199 194.4010 12.42813 194.8831 10.01907 195.3652 7.798080 195.8474 5.724701 196.3295 3.891922 196.8116 2.579758 197.2937 1.838120 197.7758 1.170609 198.2579 0.1856080 198.7401 1.134094 199.2222 1.980103 199.7043 2.171005 200.1864 1.998840 200.6685 2.099213 201.1507 2.495621 201.6328 3.074799 202.1149 3.846710 202.5970 4.848129 203.0791 5.736191 203.5612 6.568588 204.0434 7.203400 204.5255 7.129761 205.0076 6.176453 205.4897 5.108490 205.9718 4.381668 206.4539 4.038605 206.9361 3.763885 207.4182 3.513062 207.9003 3.301010 208.3824 3.163605 208.8645 3.159622 209.3466 3.080872 209.8288 2.814819 210.3109 2.369080 210.7930 1.678925 211.2751 0.6182100 211.7572 0.6565550 212.2393 1.536697 212.7215 1.789032 213.2036 2.128586 213.6857 2.892685 214.1678 3.942673 214.6499 6.023270 215.1321 9.731430 215.6142 14.50060 216.0963 17.60229 216.5784 18.27036 217.0605 18.70615 217.5426 20.39014 218.0248 23.76263 218.5069 27.00003 218.9890 29.84073 219.4711 32.41733 219.9532 35.40659 220.4353 38.91370 220.9175 42.70612 221.3996 46.62387 221.8817 50.38858 222.3638 54.94333 222.8459 60.48813 223.3280 66.93863 223.8102 73.30893 224.2923 79.35260 224.7744 85.85471 225.2565 93.30399 225.7386 101.9351 226.2208 110.8512 226.7029 119.7357 227.1850 128.8121 227.6671 138.8410 228.1492 150.0856 228.6313 161.9008 229.1135 173.7156 229.5956 184.9941 230.0777 197.7393 230.5598 212.5597 231.0419 229.0750 231.5240 245.7121 232.0062 262.3300 232.4883 279.2701 232.9704 296.7164 233.4525 314.5532 233.9346 333.0793 234.4167 352.3525 234.8989 372.2666 235.3810 392.2285 235.8631 412.4604 236.3452 432.8062 236.8273 453.3216 237.3095 473.6292 237.7916 494.7909 238.2737 517.1566 238.7558 540.5052 239.2379 564.3722 239.7200 589.0018 240.2022 613.8326 240.6843 638.6980 241.1664 663.1841 241.6485 688.5909 242.1306 714.9326 242.6127 742.3607 243.0949 770.5846 243.5770 800.2081 244.0591 829.9507 244.5412 858.8659 245.0233 886.9336 245.5054 914.7186 245.9876 942.4511 246.4697 969.8179 246.9518 997.0515 247.4339 1026.054 247.9160 1052.215 248.3981 1073.114 248.8803 1088.340 249.3624 1099.782 249.8445 1108.193 250.3266 1112.639 250.8087 1110.689 251.2909 1102.597 251.7730 1087.654 252.2551 1065.381 252.7372 1034.359 253.2193 999.0908 253.7014 959.3887 254.1836 915.8126 254.6657 869.6217 255.1478 819.3672 255.6299 768.9170 256.1120 718.9109 256.5941 668.9767 257.0763 621.7437 257.5584 577.1712 258.0405 534.8970 258.5226 494.7966 259.0047 456.4980 259.4868 420.3765 259.9690 386.6807 260.4511 355.2633 260.9332 327.0476 261.4153 302.2536 261.8974 280.1397 262.3795 260.0120 262.8617 242.1440 263.3438 225.3532 263.8259 208.8593 264.3080 192.4908 264.7901 178.0494 265.2722 165.7077 265.7544 155.0725 266.2365 145.9792 266.7186 138.7909 267.2007 132.0681 267.6829 125.4983 268.1650 119.0078 268.6471 112.7396 269.1292 106.4263 269.6113 100.6301 270.0934 95.95374 270.5756 92.36478 271.0577 89.76437 271.5398 88.23077 272.0219 87.73386 272.5040 87.63837 272.9861 87.94815 273.4683 88.64136 273.9504 89.61758 274.4325 90.78922 274.9146 92.74481 275.3967 95.77261 275.8788 99.76514 276.3610 103.6703 276.8431 107.4133 277.3252 111.1749 277.8073 115.4736 278.2894 120.4743 278.7715 124.1861 279.2537 126.3397 279.7358 126.9044 280.2179 125.8464 280.7000 123.1826 281.1821 118.7886 281.6642 112.1154 282.1464 103.1530 282.6285 93.81082 283.1106 84.20978 283.5927 74.57175 284.0748 65.39514 284.5569 56.61688 285.0391 48.54654 285.5212 41.19522 286.0033 34.58701 286.4854 29.15302 286.9675 25.12738 287.4496 22.01361 287.9318 18.88281 288.4139 15.70605 288.8960 12.72900 289.3781 9.927612 289.8602 7.362183 290.3424 5.415497 290.8245 4.229156 291.3066 3.394318 291.7887 2.283417 292.2708 0.9272770 292.7530 0.3625790 293.2351 1.471191 293.7172 2.381165 294.1993 2.980438 294.6814 3.250214 295.1635 3.304291 295.6457 3.241150 296.1278 3.072510 296.6099 2.839539 297.0920 2.707458 297.5741 2.499847 298.0562 1.888824 298.5384 0.8760070 299.0205 0.5428160 299.5026 2.598663 299.9847 5.082214 300.4668 7.506317 300.9489 9.577332 301.4311 11.49677 301.9132 13.48032 302.3953 15.54376 302.8774 17.62167 303.3595 19.79477 303.8416 21.94476 304.3238 23.91162 304.8059 25.55231 305.2880 27.03284 305.7701 28.35516 306.2522 29.57916 306.7343 30.99887 307.2165 32.78714 307.6986 34.90524 308.1807 37.37921 308.6628 40.55997 309.1449 43.57697 309.6270 45.64655 310.1092 46.99973 310.5913 48.32416 311.0734 49.97748 311.5555 51.78006 312.0376 53.52591 312.5197 55.10117 313.0019 56.82822 313.4840 59.22791 313.9661 61.92645 314.4482 64.18225 314.9304 65.76575 315.4125 66.75491 315.8946 66.94110 316.3767 66.07288 316.8588 65.59106 317.3409 66.47180 317.8231 67.98639 318.3052 69.16913 318.7873 69.33118 319.2694 69.46329 319.7515 69.91226 320.2336 70.70087 320.7158 71.81924 321.1979 73.73108 321.6800 75.74911 322.1621 77.24591 322.6442 77.25201 323.1263 77.59052 323.6085 78.63837 324.0906 80.39130 324.5727 82.65546 325.0548 85.66165 325.5369 88.98776 326.0190 92.37415 326.5012 95.17377 326.9833 98.78769 327.4654 103.5984 327.9475 109.3763 328.4296 115.1206 328.9117 120.1984 329.3939 125.7982 329.8760 132.5396 330.3581 141.5181 330.8402 149.6084 331.3223 156.2515 331.8044 162.2015 332.2866 169.0191 332.7687 176.9440 333.2508 185.3093 333.7329 194.0805 334.2150 203.4127 334.6971 212.0480 335.1793 219.8379 335.6614 227.3057 336.1435 234.9075 336.6256 242.4589 337.1077 250.6328 337.5899 259.6861 338.0720 269.6857 338.5541 279.1297 339.0362 288.0667 339.5183 296.4897 340.0005 304.0823 340.4826 310.7323 340.9647 317.9255 341.4468 326.0378 341.9289 334.7568 342.4110 343.5035 342.8932 352.3224 343.3753 360.6082 343.8574 367.6850 344.3395 373.6218 344.8216 379.1615 345.3037 384.4317 345.7859 389.1498 346.2680 393.1381 346.7501 396.3812 347.2322 398.1168 347.7143 397.4239 348.1964 394.8984 348.6786 392.6704 349.1607 390.9227 349.6428 388.2382 350.1249 382.7021 350.6070 374.9378 351.0891 366.6355 351.5713 358.4546 352.0534 350.2114 352.5355 341.6039 353.0176 332.7288 353.4997 323.2638 353.9818 312.7061 354.4640 301.5958 354.9461 290.5304 355.4282 279.6358 355.9103 268.9426 356.3924 258.5794 356.8745 248.4761 357.3567 238.5328 357.8388 228.5383 358.3209 218.6517 358.8030 208.8961 359.2851 199.3407 359.7672 189.9779 360.2494 180.6668 360.7315 171.5087 361.2136 162.8497 361.6957 155.2957 362.1779 147.7808 362.6600 139.4343 363.1421 129.9551 363.6242 121.5445 364.1063 115.3523 364.5884 110.3216 365.0706 105.4266 365.5527 100.5015 366.0348 95.65793 366.5169 90.65344 366.9990 85.55103 367.4811 81.37601 367.9633 78.79498 368.4454 76.76480 368.9275 74.71281 369.4096 72.45868 369.8917 70.43918 370.3738 68.89557 370.8560 67.57562 371.3381 65.79648 371.8202 63.24054 372.3023 60.62979 372.7844 58.29657 373.2665 56.39270 373.7487 54.16235 374.2308 51.40343 374.7129 48.52498 375.1950 46.02690 375.6771 43.95297 376.1592 42.14767 376.6414 40.78433 377.1235 39.74265 377.6056 37.54349 378.0877 33.86209 378.5698 30.02710 379.0519 27.19939 379.5341 25.41060 380.0162 23.68782 380.4983 21.93991 380.9804 20.10309 381.4625 17.95656 381.9446 15.48177 382.4268 13.35333 382.9089 12.01460 383.3910 11.34200 383.8731 10.98582 384.3553 10.98793 384.8374 10.98795 385.3195 10.58151 385.8016 9.833221 386.2837 8.915482 386.7658 7.799255 387.2480 6.622025 387.7301 5.519058 388.2122 4.497391 388.6943 3.558350 389.1764 2.731339 389.6585 1.986053 390.1407 1.276886 390.6228 0.4003750 391.1049 0.1709590 391.5870 0.3388370 392.0691 1.500504 392.5512 2.020706 393.0334 0.5977940 393.5155 1.163925 393.9976 2.194870 394.4797 2.145645 394.9618 2.070389 395.4439 2.381424 395.9261 2.836960 396.4082 3.113083 396.8903 3.003876 397.3724 2.849060 397.8545 2.748581 398.3366 2.709030 398.8188 2.622070 399.3009 2.269165 399.7830 2.007599 400.2651 2.080170 400.7472 2.897827 401.2293 3.436310 401.7115 3.611145 402.1936 3.483078 402.6757 3.202347 403.1578 2.642929 403.6399 2.147644 404.1220 1.855804 404.6042 1.778915 405.0863 1.901901 405.5684 2.374222 406.0505 2.804077 406.5326 2.541336 407.0147 1.462860 407.4969 0.6403960 407.9790 0.4725650 408.4611 0.7494050 408.9432 0.6533510 409.4254 0.1713410 409.9075 0.5757750 410.3896 1.806259 410.8717 3.313675 411.3538 4.008606 411.8359 3.470627 412.3181 2.719162 412.8002 3.503799 413.2823 5.426605 413.7644 6.942551 414.2465 6.738678 414.7286 5.870880 415.2108 5.813660 415.6929 6.653610 416.1750 7.592331 416.6571 7.916031 417.1392 7.996353 417.6213 8.350296 418.1035 9.301483 418.5856 10.40572 419.0677 11.32655 419.5498 12.16386 420.0319 13.25485 420.5140 15.15085 420.9962 17.06403 421.4783 18.49689 421.9604 19.23085 422.4425 19.88429 422.9246 20.33957 423.4067 20.85060 423.8889 21.77455 424.3710 23.53432 424.8531 25.31326 425.3352 26.84805 425.8173 28.13373 426.2994 29.73433 426.7816 31.92825 427.2637 34.14171 427.7458 35.90648 428.2279 36.77130 428.7100 38.40065 429.1921 41.17422 429.6743 44.57697 430.1564 47.20145 430.6385 48.79037 431.1206 50.60397 431.6028 53.34106 432.0849 56.96210 432.5670 59.82802 433.0491 61.78201 433.5312 63.66354 434.0133 66.59949 434.4955 70.40784 434.9776 73.78275 435.4597 76.14896 435.9418 78.23860 436.4239 81.38766 436.9060 85.44699 437.3882 89.63376 437.8703 93.26949 438.3524 96.78180 438.8345 100.9487 439.3166 105.9678 439.7987 110.8269 440.2809 114.5011 440.7630 117.5407 441.2451 120.7658 441.7272 124.7366 442.2093 128.7513 442.6914 132.4832 443.1736 135.9379 443.6557 139.1917 444.1378 142.1064 444.6199 144.9582 445.1020 147.9205 445.5841 151.1604 446.0663 154.2276 446.5484 156.9985 447.0305 159.5702 447.5126 162.1156 447.9947 164.7075 448.4768 167.1261 448.9590 169.3213 449.4411 171.3456 449.9232 173.3247 450.4053 175.0864 450.8874 176.8904 451.3695 179.0605 451.8517 181.9608 452.3338 184.0847 452.8159 185.1762 453.2980 185.5428 453.7801 185.5797 454.2622 185.2095 454.7444 185.3594 455.2265 186.8968 455.7086 189.2858 456.1907 190.2044 456.6729 189.6304 457.1550 188.7128 457.6371 188.4653 458.1192 188.6394 458.6013 188.6391 459.0834 188.3321 459.5656 187.8420 460.0477 187.2448 460.5298 186.5644 461.0119 185.8863 461.4940 184.8984 461.9761 184.1260 462.4583 184.0970 462.9404 184.9118 463.4225 185.7419 463.9046 185.9823 464.3867 186.2272 464.8688 187.0300 465.3510 189.5576 465.8331 191.4126 466.3152 191.9207 466.7973 191.3401 467.2794 190.5395 467.7615 189.7622 468.2437 188.6304 468.7258 187.0753 469.2079 185.1911 469.6900 182.3145 470.1721 178.2265 470.6542 173.4273 471.1364 168.2222 471.6185 162.3292 472.1006 156.9812 472.5827 152.3016 473.0648 148.3614 473.5469 145.3364 474.0291 143.2244 474.5112 142.0296 474.9933 142.2454 475.4754 143.4893 475.9575 143.8592 476.4396 143.1499 476.9218 142.6176 477.4039 143.8269 477.8860 146.2353 478.3681 148.5820 478.8503 150.4277 479.3324 152.0910 479.8145 153.9330 480.2966 155.8852 480.7787 157.6172 481.2608 158.4953 481.7430 159.4540 482.2251 161.4435 482.7072 164.8773 483.1893 167.4939 483.6714 168.2995 484.1535 167.9969 484.6357 167.3104 485.1178 166.5448 485.5999 165.2034 486.0820 163.1745 486.5641 160.5262 487.0462 157.3808 487.5284 153.7528 488.0105 149.6132 488.4926 144.8864 488.9747 139.5892 489.4568 133.8113 489.9389 127.4823 490.4211 120.8821 490.9032 114.4677 491.3853 108.2351 491.8674 101.6733 492.3495 94.55461 492.8316 87.25673 493.3138 80.74417 493.7959 74.92368 494.2780 69.05945 494.7601 62.38960 495.2422 55.49036 495.7243 49.59265 496.2065 44.69087 496.6886 40.54576 497.1707 37.02100 497.6528 33.99872 498.1349 31.33969 498.6170 29.21666 499.0992 27.09348 499.5813 24.50044 500.0634 21.66197 500.5455 19.10327 501.0276 16.76929 501.5097 14.95903 501.9919 14.05240 502.4740 14.29893 502.9561 13.84833 503.4382 12.17743 503.9203 10.03554 504.4025 7.858887 504.8846 5.440460 505.3667 3.472702 505.8488 2.077560 506.3309 1.121094 506.8130 0.3041990 507.2952 0.4021000 507.7773 0.8087010 508.2594 0.6293950 508.7415 5.5801000E-02 509.2236 0.2429660 509.7057 1.226059 510.1879 2.505524 510.6700 3.992722 511.1521 5.468964 511.6342 6.314926 512.1163 6.419937 512.5984 5.908417 513.0806 4.347595 513.5627 2.282974 514.0448 0.8554690 514.5269 0.9539490 515.0090 1.540131 515.4911 2.087906 515.9733 2.570862 516.4554 2.872009 516.9375 2.942429 517.4196 2.829437 517.9017 2.563904 518.3839 2.164398 518.8660 1.577866 519.3481 0.8558350 519.8302 8.4457003E-02 520.3123 1.351212 520.7944 3.202576 521.2766 4.928848 521.7587 6.411087 522.2408 7.691345 522.7229 8.940033 523.2050 10.11569 523.6871 11.42896 524.1693 13.16525 524.6514 15.23471 525.1335 16.63507 525.6156 17.25143 526.0977 17.99251 526.5798 19.96082 527.0620 22.83301 527.5441 25.66341 528.0262 28.31393 528.5083 30.65930 528.9904 32.16602 529.4725 33.20689 529.9547 34.68887 530.4368 37.31512 530.9189 40.30344 531.4010 43.10298 531.8831 45.72964 532.3652 48.52164 532.8474 52.07584 533.3295 55.54245 533.8116 58.38092 534.2937 59.81815 534.7758 61.79826 535.2579 64.45605 535.7401 67.63708 536.2222 71.08792 536.7043 75.08902 537.1865 78.85442 537.6686 82.22914 538.1507 85.26242 538.6328 87.88232 539.1149 90.02203 539.5970 92.35114 540.0792 95.55811 540.5613 99.38132 541.0434 102.2680 541.5255 104.0941 542.0076 105.6427 542.4897 107.8114 542.9719 110.2613 543.4540 112.3289 543.9361 113.7198 544.4182 114.8204 544.9003 115.6856 545.3824 116.4668 545.8646 117.5057 546.3467 119.4446 546.8288 121.2139 547.3109 122.4746 547.7930 123.1939 548.2751 123.0264 548.7573 121.2774 549.2394 119.1177 549.7215 117.2036 550.2036 115.8603 550.6857 114.0489 551.1678 111.7647 551.6500 109.0143 552.1321 105.7579 552.6142 101.9078 553.0963 98.01906 553.5784 94.13231 554.0605 90.36916 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