#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:28:10 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1119 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000549.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_1000549 loop_ _publ_author_name 'Peacor D R' 'Rouse R C' 'Ahn J-H' _publ_section_title ; Crystal structure of tiptopite, a framework beryllophosphate isotypic with basic cancrinite Note: U(1,2) for OH5 has been altered to match symmetry constraints. ; _journal_name_full 'American Mineralogist' _journal_page_first 816 _journal_page_last 820 _journal_volume 72 _journal_year 1987 _chemical_compound_source R100110 _chemical_formula_sum 'Be3 Ca0.36 H7.26 K Li1.44 Na0.84 O15.01 P3' _chemical_name_mineral Tiptopite _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 11.655 _cell_length_b 11.655 _cell_length_c 4.692 _cell_volume 551.967 _cod_original_formula_sum 'P3 Be3 O15.01 K Li1.44 Na.84 Ca.36 H7.26' _cod_database_code 9001089 _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 R100110.rod _rod_data_source.block 3500000 _rod_database.code 1000549 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 9001089 COD http://www.crystallography.net/cod/9001089.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 139.2628 0.0000000E+00 139.7449 3.0182000E-02 140.2270 0.3962250 140.7091 0.9827120 141.1912 1.281647 141.6733 1.232391 142.1555 1.119827 142.6376 1.468674 143.1197 3.464050 143.6018 4.850296 144.0839 6.248093 144.5660 6.406006 145.0482 5.407822 145.5303 4.287125 146.0124 3.102814 146.4945 2.386520 146.9766 2.654663 147.4587 2.728378 147.9409 1.864700 148.4230 0.4838410 148.9051 0.4929350 149.3872 0.3128360 149.8693 0.9739380 150.3514 1.821198 150.8336 1.959564 151.3157 1.801270 151.7978 1.714798 152.2799 1.726105 152.7620 1.670319 153.2441 1.298065 153.7263 0.7744900 154.2084 0.3790130 154.6905 0.2353670 155.1726 0.2806240 155.6547 0.5886990 156.1368 1.226532 156.6190 1.435120 157.1011 1.145111 157.5832 0.7193760 158.0653 0.6747740 158.5474 1.641846 159.0295 3.526962 159.5117 5.101379 159.9938 6.488159 160.4759 7.373322 160.9580 7.330566 161.4401 6.640121 161.9222 5.999298 162.4044 6.150726 162.8865 7.356964 163.3686 7.784286 163.8507 6.286102 164.3328 5.042969 164.8149 5.380783 165.2971 7.138214 165.7792 9.039139 166.2613 9.576294 166.7434 8.195633 167.2255 6.898407 167.7076 5.624084 168.1898 4.453262 168.6719 3.410538 169.1540 2.507492 169.6361 1.826065 170.1182 1.543900 170.6003 1.992188 171.0825 1.964584 171.5646 0.7548220 172.0467 0.7047880 172.5288 1.130157 173.0109 5.2779999E-02 173.4930 1.427246 173.9752 1.911316 174.4573 1.246155 174.9394 0.6770940 175.4215 0.5410610 175.9036 0.7186130 176.3857 1.281967 176.8679 2.161880 177.3500 3.004700 177.8321 3.814056 178.3142 4.702637 178.7963 5.451538 179.2784 5.759567 179.7606 5.710892 180.2427 5.992004 180.7248 7.003433 181.2069 8.241989 181.6890 9.238464 182.1711 9.955673 182.6533 10.62871 183.1354 11.60789 183.6175 12.98592 184.0996 13.93712 184.5817 13.62186 185.0638 13.20940 185.5460 13.50967 186.0281 14.67616 186.5102 16.04816 186.9923 16.57442 187.4744 15.71893 187.9565 15.46011 188.4387 16.51735 188.9208 17.88930 189.4029 18.94765 189.8850 19.48592 190.3671 19.58961 190.8492 19.39125 191.3314 18.64981 191.8135 17.97992 192.2956 17.43784 192.7777 16.96750 193.2598 16.58296 193.7419 16.28160 194.2241 15.94489 194.7062 15.28731 195.1883 13.75273 195.6704 12.52557 196.1525 11.83240 196.6346 11.39795 197.1168 11.00493 197.5989 10.47408 198.0810 9.791061 198.5631 8.887482 199.0452 7.495361 199.5273 6.248596 200.0095 5.190613 200.4916 4.351959 200.9737 3.843277 201.4558 3.773560 201.9379 3.925995 202.4200 3.646286 202.9022 2.695892 203.3843 1.840668 203.8664 1.495422 204.3485 1.471298 204.8306 1.190842 205.3127 0.2601620 205.7949 0.9110410 206.2770 1.405365 206.7591 0.9809420 207.2412 0.5087590 207.7233 0.5470280 208.2054 1.048325 208.6876 1.476395 209.1697 1.573471 209.6518 1.513458 210.1339 1.580002 210.6160 1.827988 211.0981 2.076965 211.5803 2.123566 212.0624 1.968430 212.5445 1.956406 213.0266 2.492172 213.5087 3.028458 213.9908 3.043884 214.4730 2.431870 214.9551 1.488190 215.4372 0.4234920 215.9193 0.8352200 216.4014 1.859924 216.8836 2.295639 217.3657 2.554260 217.8478 2.927292 218.3299 3.486084 218.8120 4.038803 219.2941 4.188385 219.7763 3.645950 220.2584 3.674667 220.7405 5.113800 221.2226 6.788544 221.7047 7.944077 222.1868 8.369247 222.6690 8.283539 223.1511 7.982941 223.6332 7.348984 224.1153 6.757690 224.5974 6.232925 225.0795 5.766129 225.5617 5.338181 226.0438 4.948700 226.5259 4.633850 227.0080 4.468857 227.4901 4.564438 227.9722 4.620331 228.4544 4.398285 228.9365 4.271988 229.4186 4.583939 229.9007 5.358154 230.3828 6.391235 230.8649 7.393936 231.3471 8.506058 231.8292 9.184067 232.3113 9.221634 232.7934 8.984528 233.2755 8.663620 233.7576 8.354095 234.2398 8.191208 234.7219 8.417450 235.2040 9.551270 235.6861 10.11243 236.1682 9.707062 236.6503 8.957001 237.1325 8.258759 237.6146 7.748917 238.0967 7.639267 238.5788 8.360428 239.0609 10.63728 239.5430 12.00433 240.0252 11.53677 240.5073 10.53300 240.9894 10.31862 241.4715 11.20714 241.9536 12.56513 242.4357 13.59250 242.9179 14.22148 243.4000 14.78613 243.8821 15.26517 244.3642 15.71600 244.8463 16.27170 245.3284 16.97377 245.8106 17.54842 246.2927 17.52437 246.7748 16.86330 247.2569 16.59198 247.7390 17.00098 248.2211 17.81779 248.7033 18.74371 249.1854 19.73993 249.6675 20.82256 250.1496 22.06000 250.6317 23.43410 251.1138 24.77286 251.5960 26.10732 252.0781 27.36333 252.5602 28.40649 253.0423 29.18581 253.5244 29.94402 254.0065 30.67290 254.4887 31.50060 254.9708 32.92163 255.4529 35.55518 255.9350 38.65300 256.4171 41.06326 256.8992 42.60451 257.3813 44.13741 257.8635 46.36998 258.3456 49.01271 258.8277 51.63426 259.3098 53.89638 259.7919 56.17828 260.2740 59.16486 260.7562 63.04674 261.2383 66.79808 261.7204 69.86957 262.2025 72.45296 262.6846 74.75020 263.1667 76.87294 263.6489 78.63013 264.1310 79.58231 264.6131 79.48306 265.0952 79.86038 265.5773 81.49345 266.0594 83.87889 266.5416 86.81142 267.0237 90.44247 267.5058 94.11771 267.9879 96.74615 268.4700 97.98329 268.9521 99.71181 269.4343 102.8060 269.9164 106.5781 270.3985 110.8224 270.8806 115.5495 271.3627 119.9242 271.8448 122.5929 272.3270 123.1445 272.8091 124.3879 273.2912 127.8592 273.7733 131.6556 274.2554 134.6247 274.7375 136.5881 275.2197 138.1111 275.7018 139.8741 276.1839 141.9550 276.6660 143.7204 277.1481 145.0135 277.6302 145.9810 278.1124 146.8383 278.5945 147.5147 279.0766 147.5374 279.5587 146.3095 280.0408 143.7130 280.5229 140.9334 281.0051 138.0354 281.4872 134.9259 281.9693 131.4772 282.4514 127.7631 282.9335 123.9859 283.4156 120.4129 283.8978 117.0570 284.3799 113.2442 284.8620 107.7556 285.3441 103.0764 285.8262 100.6765 286.3083 99.76915 286.7905 98.55804 287.2726 95.60532 287.7547 91.16620 288.2368 87.77094 288.7189 86.00029 289.2010 84.70009 289.6832 83.78520 290.1653 83.07573 290.6474 82.34004 291.1295 81.45226 291.6116 80.44485 292.0938 79.48051 292.5759 78.85342 293.0580 77.81549 293.5401 76.03578 294.0222 73.88518 294.5043 71.81473 294.9865 70.03087 295.4686 68.33949 295.9507 66.19522 296.4328 63.02655 296.9149 60.45927 297.3970 59.03145 297.8792 58.00371 298.3613 56.85487 298.8434 55.39474 299.3255 53.60654 299.8076 51.33507 300.2897 48.03593 300.7719 45.51920 301.2540 44.57521 301.7361 43.79321 302.2182 42.15799 302.7003 39.57486 303.1824 36.74005 303.6646 34.53282 304.1467 33.24298 304.6288 31.57689 305.1109 29.02518 305.5930 26.57370 306.0751 24.60739 306.5573 23.15497 307.0394 22.11407 307.5215 21.54047 308.0036 21.52818 308.4857 20.78952 308.9678 18.27423 309.4500 15.86020 309.9321 13.95767 310.4142 12.64156 310.8963 11.92464 311.3784 11.85248 311.8605 12.28616 312.3427 12.30818 312.8248 11.61006 313.3069 10.81482 313.7890 9.806732 314.2711 8.779587 314.7532 7.998474 315.2354 7.651001 315.7175 7.694946 316.1996 7.827744 316.6817 8.238770 317.1638 8.115952 317.6459 6.705215 318.1281 5.258003 318.6102 5.037476 319.0923 6.327934 319.5744 8.216522 320.0565 9.319427 320.5386 9.371307 321.0208 9.506538 321.5029 9.600960 321.9850 9.638489 322.4671 9.848122 322.9492 10.27156 323.4313 10.65322 323.9135 10.63277 324.3956 9.937943 324.8777 9.844612 325.3598 10.81255 325.8419 11.99054 326.3240 13.02427 326.8062 13.91371 327.2883 14.99308 327.7704 16.66794 328.2525 18.85147 328.7346 19.98641 329.2167 19.05383 329.6989 18.16038 330.1810 17.75878 330.6631 17.73247 331.1452 17.93576 331.6273 18.33025 332.1094 18.76798 332.5916 18.76231 333.0737 18.05704 333.5558 17.32085 334.0379 16.32067 334.5200 15.52045 335.0021 15.48532 335.4843 16.37535 335.9664 17.66864 336.4485 18.63329 336.9306 19.39638 337.4127 19.42110 337.8948 17.82607 338.3770 16.14197 338.8591 15.25610 339.3412 15.23722 339.8233 15.61796 340.3055 16.03812 340.7876 16.52657 341.2697 16.74709 341.7518 16.47092 342.2339 16.13044 342.7160 15.75082 343.1982 15.43357 343.6803 15.39377 344.1624 15.87262 344.6445 16.73076 345.1266 17.24421 345.6087 17.19521 346.0909 17.14374 346.5730 17.36668 347.0551 17.66688 347.5372 17.78726 348.0193 17.60826 348.5014 17.25497 348.9836 16.90968 349.4657 16.52838 349.9478 16.31438 350.4299 16.81775 350.9120 17.20219 351.3941 16.65101 351.8763 15.03929 352.3584 13.29875 352.8405 12.43547 353.3226 12.46953 353.8047 12.51943 354.2868 12.60130 354.7690 12.52879 355.2511 12.17212 355.7332 11.56187 356.2153 10.84516 356.6974 10.13747 357.1795 9.403084 357.6617 8.428116 358.1438 7.003265 358.6259 5.791908 359.1080 5.358047 359.5901 5.340286 360.0722 5.178230 360.5544 4.695251 361.0365 3.957260 361.5186 2.873131 362.0007 1.355431 362.4828 0.2411800 362.9649 5.4916002E-02 363.4471 0.3703380 363.9292 0.8247990 364.4113 1.486557 364.8934 1.812126 365.3755 0.9861450 365.8576 0.7026290 366.3398 1.542763 366.8219 0.7260280 367.3040 0.4313050 367.7861 0.4702300 368.2682 0.4990310 368.7503 1.480011 369.2325 2.091995 369.7146 2.464058 370.1967 2.856163 370.6788 3.325745 371.1609 3.594345 371.6430 3.204819 372.1252 2.420151 372.6073 2.130531 373.0894 3.123207 373.5715 4.114243 374.0536 3.805290 374.5357 2.434204 375.0179 1.480492 375.5000 1.835434 375.9821 2.897804 376.4642 3.176529 376.9463 2.290657 377.4284 1.608604 377.9106 2.180748 378.3927 3.168381 378.8748 2.802116 379.3569 0.4675450 379.8390 2.140572 380.3211 2.684822 380.8033 0.6985470 381.2854 0.6887820 381.7675 0.9204480 382.2496 0.7170790 382.7317 0.7137150 383.2138 0.8935700 383.6960 0.7228470 384.1781 0.2910920 384.6602 2.062378 385.1423 3.346542 385.6244 4.100044 386.1065 4.523018 386.5887 4.260162 387.0708 3.781311 387.5529 3.998016 388.0350 5.342400 388.5171 7.203484 388.9992 8.229767 389.4814 7.558868 389.9635 7.338173 390.4456 7.877205 390.9277 8.653641 391.4098 9.271904 391.8919 9.666100 392.3741 9.981430 392.8562 10.35151 393.3383 10.76772 393.8204 11.32800 394.3025 12.00362 394.7846 12.84161 395.2668 14.09156 395.7489 15.49519 396.2310 16.54069 396.7131 16.89406 397.1952 16.81693 397.6773 17.22208 398.1595 18.30424 398.6416 19.59199 399.1237 21.28316 399.6058 22.96983 400.0879 24.25183 400.5700 25.06004 401.0522 25.70919 401.5343 26.67258 402.0164 28.06839 402.4985 29.03725 402.9806 29.23595 403.4627 29.27052 403.9449 29.32405 404.4270 29.42014 404.9091 29.53979 405.3912 29.56644 405.8733 29.66087 406.3554 30.37800 406.8376 31.92191 407.3197 33.59972 407.8018 35.12274 408.2839 36.63957 408.7660 38.35033 409.2481 40.36660 409.7303 42.31462 410.2124 43.69895 410.6945 44.56804 411.1766 45.74579 411.6587 47.58467 412.1408 49.56793 412.6230 51.23906 413.1051 52.62283 413.5872 53.87050 414.0693 54.90526 414.5514 55.89682 415.0335 57.15875 415.5157 58.73410 415.9978 60.31107 416.4799 61.82405 416.9620 63.14166 417.4441 63.94438 417.9262 63.90825 418.4084 63.77085 418.8905 64.22789 419.3726 64.91375 419.8547 64.85229 420.3368 63.64846 420.8189 61.69614 421.3011 59.47383 421.7832 56.79938 422.2653 54.63631 422.7474 53.57146 423.2295 52.70882 423.7116 51.17187 424.1938 48.97436 424.6759 46.66309 425.1580 44.51245 425.6401 42.48520 426.1222 41.05517 426.6043 41.07198 427.0865 40.60712 427.5686 38.78420 428.0507 36.32617 428.5328 34.24890 429.0149 32.95158 429.4970 32.13963 429.9792 31.24767 430.4613 30.15318 430.9434 29.05525 431.4255 27.74460 431.9076 26.67589 432.3897 26.36478 432.8719 26.57434 433.3540 26.53282 433.8361 25.61542 434.3182 23.99235 434.8003 22.56087 435.2824 21.11629 435.7646 20.12222 436.2467 20.20027 436.7288 20.55009 437.2109 20.14841 437.6930 18.55921 438.1751 16.87056 438.6573 16.72126 439.1394 18.19773 439.6215 19.31305 440.1036 19.98788 440.5857 20.02332 441.0678 18.95798 441.5500 17.12811 442.0321 15.74623 442.5142 15.69694 442.9963 16.27227 443.4784 16.03841 443.9605 14.83548 444.4427 14.08806 444.9248 14.99049 445.4069 16.54887 445.8890 16.96568 446.3711 15.81475 446.8532 14.51659 447.3354 13.82541 447.8175 13.55576 448.2996 13.39243 448.7817 13.30968 449.2638 13.03468 449.7459 12.10172 450.2281 10.45729 450.7102 9.508125 451.1923 9.879280 451.6744 10.44959 452.1565 10.58714 452.6386 10.33662 453.1208 9.917831 453.6029 9.422119 454.0850 8.904510 454.5671 8.518471 455.0492 8.310883 455.5313 8.183968 456.0135 8.266418 456.4956 8.341835 456.9777 8.019028 457.4598 7.390808 457.9419 7.160858 458.4240 8.160614 458.9062 10.42007 459.3883 11.59866 459.8704 10.50775 460.3525 9.627472 460.8346 9.790909 461.3167 10.35867 461.7989 10.38487 462.2810 9.497292 462.7631 8.394150 463.2452 8.257904 463.7273 9.291908 464.2094 10.09087 464.6916 10.54996 465.1737 10.63222 465.6558 9.908913 466.1379 8.707375 466.6200 8.154579 467.1021 9.421982 467.5843 11.48773 468.0664 12.11196 468.5485 11.07825 469.0306 10.19434 469.5127 10.39370 469.9948 11.15534 470.4770 11.67599 470.9591 11.92692 471.4412 11.94775 471.9233 11.41959 472.4054 10.75723 472.8875 10.85448 473.3697 11.90745 473.8518 13.12582 474.3339 13.81272 474.8160 13.95532 475.2981 14.12636 475.7802 14.09471 476.2624 14.32890 476.7445 15.13402 477.2266 16.34031 477.7087 17.67508 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79.95681 505.1894 78.17969 505.6715 76.33881 506.1536 74.31619 506.6357 72.18252 507.1178 70.02105 507.5999 67.84146 508.0821 65.53166 508.5642 62.84525 509.0463 59.93623 509.5284 57.31433 510.0105 55.11255 510.4926 53.06039 510.9748 51.09535 511.4569 49.18112 511.9390 47.13409 512.4211 44.71205 512.9032 42.48341 513.3853 41.18585 513.8674 40.22491 514.3495 38.30950 514.8317 35.13865 515.3138 32.05029 515.7959 30.52097 516.2780 30.70361 516.7601 30.06108 517.2422 27.94960 517.7244 25.87467 518.2065 24.18600 518.6886 22.90742 519.1707 22.17417 519.6528 21.99886 520.1349 21.92679 520.6171 21.16774 521.0992 19.42254 521.5813 18.19788 522.0634 18.02200 522.5455 17.87481 523.0276 17.13718 523.5098 16.20193 523.9919 15.90098 524.4740 16.73160 524.9561 17.96228 525.4382 18.52091 525.9203 18.39300 526.4025 18.24628 526.8846 18.26993 527.3667 18.26875 527.8488 17.87869 528.3309 17.20366 528.8130 16.97193 529.2952 17.88566 529.7773 18.95930 530.2594 19.16254 530.7415 18.66420 531.2236 18.31384 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