#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:35:32 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1172 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000591.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_1000591 loop_ _publ_author_name 'Pobedimskaya, E.A.' 'Terenteva, L.E.' 'Kashaev, A.A.' 'Sapozhnikov, A.N.' 'Dorokhova, G.I.' _publ_section_title ; Crystal structure of bystrite ; _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_page_first 873 _journal_page_last 878 _journal_volume 319 _journal_year 1991 _chemical_compound_source R060642 _chemical_formula_sum 'Al5.88 Ca0.94 Cl0.48 H0.96 Na6.4 O24.48 S3.54 Si6.12' _chemical_name_systematic ; Ca0.94 Na6.4 ((Al5.88 Si6.12) O24) (S3)1.18 (Cl0.48 (H2 O)0.48) ; _space_group_IT_number 159 _symmetry_space_group_name_Hall 'P 3 -2c' _symmetry_space_group_name_H-M 'P 3 1 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 12.859 _cell_length_b 12.859 _cell_length_c 10.697 _cell_volume 1531.817 _citation_journal_id_ASTM DANKAS _cod_data_source_file Pobedimskaya_DANKAS_1991_1166.cif _cod_data_source_block H0.96Al5.88Ca0.94Cl0.48Na6.4O24.48S3.54Si6.12 _cod_original_cell_volume 1531.818 _cod_original_formula_sum 'H0.96 Al5.88 Ca0.94 Cl0.48 Na6.4 O24.48 S3.54 Si6.12' _cod_database_code 1536632 _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 R060642.rod _rod_data_source.block 3500000 _rod_database.code 1000591 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 1536632 COD http://www.crystallography.net/cod/1536632.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 94.45264 0.0000000E+00 94.93475 1.789063 95.41687 3.287354 95.89898 5.795776 96.38110 10.15955 96.86321 13.10229 97.34533 12.81360 97.82745 7.204224 98.30956 4.360840 98.79168 5.747803 99.27380 7.755615 99.75591 9.092773 100.2380 9.571899 100.7201 9.627930 101.2023 8.610352 101.6844 6.623169 102.1665 5.323364 102.6486 4.818726 103.1307 5.983643 103.6128 8.242188 104.0950 11.68652 104.5771 14.74902 105.0592 15.10950 105.5413 13.92407 106.0234 13.27942 106.5055 12.96924 106.9877 11.97229 107.4698 13.05127 107.9519 18.18799 108.4340 21.54382 108.9161 20.27612 109.3982 15.36658 109.8804 9.594360 110.3625 5.174316 110.8446 2.162964 111.3267 6.1523002E-02 111.8088 0.9598390 112.2909 1.494507 112.7731 2.209595 113.2552 3.063599 113.7373 3.691162 114.2194 3.687500 114.7015 2.909180 115.1836 1.637817 115.6658 1.277710 116.1479 4.151855 116.6300 4.983154 117.1121 2.962036 117.5942 0.5035400 118.0763 1.964233 118.5584 0.6881100 119.0406 0.5013430 119.5227 0.3062740 120.0048 0.6837160 120.4869 0.7725830 120.9690 1.124268 121.4511 4.177734 121.9333 6.472778 122.4154 7.640747 122.8975 8.655151 123.3796 10.69092 123.8617 13.97351 124.3438 16.52576 124.8260 16.79810 125.3081 16.01636 125.7902 14.92029 126.2723 13.39880 126.7544 12.17590 127.2365 13.16711 127.7187 17.89624 128.2008 22.38574 128.6829 25.19006 129.1650 27.11621 129.6471 29.28528 130.1292 32.48633 130.6114 36.61462 131.0935 40.03882 131.5756 42.22961 132.0577 44.20593 132.5398 45.99866 133.0219 47.75903 133.5041 49.71594 133.9862 52.06372 134.4683 54.83862 134.9504 57.91968 135.4325 61.55420 135.9146 65.22937 136.3968 68.51208 136.8789 71.41443 137.3610 74.40283 137.8431 77.98792 138.3252 82.27466 138.8073 86.87170 139.2895 91.80334 139.7716 97.01819 140.2537 102.8143 140.7358 109.5005 141.2179 115.7393 141.7000 119.1139 142.1821 119.8903 142.6643 121.1743 143.1464 124.2489 143.6285 128.8540 144.1106 134.0986 144.5927 140.0466 145.0748 146.3560 145.5570 152.4307 146.0391 158.2759 146.5212 164.7751 147.0033 172.8604 147.4854 182.6827 147.9675 192.7112 148.4497 202.8276 148.9318 213.0518 149.4139 223.7838 149.8960 234.9896 150.3781 245.8149 150.8602 254.6713 151.3424 260.3577 151.8245 266.7717 152.3066 275.8845 152.7887 285.4752 153.2708 295.3160 153.7529 305.2258 154.2351 314.5953 154.7172 321.8909 155.1993 326.3203 155.6814 329.1982 156.1635 330.9022 156.6456 331.0881 157.1278 329.0637 157.6099 324.3970 158.0920 317.6670 158.5741 311.2479 159.0562 304.3557 159.5383 298.5286 160.0205 294.4077 160.5026 291.6829 160.9847 289.5648 161.4668 287.5197 161.9489 285.9272 162.4310 286.0901 162.9131 288.5798 163.3953 292.0797 163.8774 295.9557 164.3595 300.2179 164.8416 304.9603 165.3237 310.2327 165.8058 316.1749 166.2880 322.9266 166.7701 331.3762 167.2522 339.9659 167.7343 346.5671 168.2164 350.6964 168.6985 354.9872 169.1807 361.2928 169.6628 368.7765 170.1449 376.4061 170.6270 383.8818 171.1091 390.9954 171.5912 397.4036 172.0734 403.0511 172.5555 408.1749 173.0376 413.0590 173.5197 417.6542 174.0018 421.6243 174.4839 424.5343 174.9661 426.6279 175.4482 429.8003 175.9303 434.9293 176.4124 440.4766 176.8945 445.6761 177.3766 450.8713 177.8588 456.7244 178.3409 463.8199 178.8230 472.2192 179.3051 480.8575 179.7872 489.5925 180.2693 498.6799 180.7515 507.9862 181.2336 517.6736 181.7157 528.0924 182.1978 539.6567 182.6799 552.5449 183.1620 564.6638 183.6441 576.0187 184.1263 586.7742 184.6084 597.1359 185.0905 607.0297 185.5726 616.0574 186.0547 623.7251 186.5368 629.8058 187.0190 635.6077 187.5011 642.4318 187.9832 648.1038 188.4653 650.9887 188.9474 650.9236 189.4296 648.8008 189.9117 645.0776 190.3938 639.7477 190.8759 633.7601 191.3580 627.4854 191.8401 620.5145 192.3223 612.3547 192.8044 602.9106 193.2865 592.3756 193.7686 581.0042 194.2507 568.7597 194.7328 554.8308 195.2150 537.8028 195.6971 519.0441 196.1792 501.3064 196.6613 485.2443 197.1434 469.2197 197.6255 451.6385 198.1077 432.9819 198.5898 414.9095 199.0719 398.2188 199.5540 382.6959 200.0361 367.7028 200.5182 353.4047 201.0004 339.3397 201.4825 325.4380 201.9646 311.6204 202.4467 297.8778 202.9288 284.1413 203.4109 270.4036 203.8930 257.0278 204.3752 244.1989 204.8573 231.6818 205.3394 219.3856 205.8215 207.3949 206.3036 195.7910 206.7857 184.7206 207.2679 174.1918 207.7500 164.0504 208.2321 153.9943 208.7142 144.6247 209.1963 136.0783 209.6784 128.4252 210.1606 121.7531 210.6427 116.1703 211.1248 111.7690 211.6069 108.0405 212.0890 104.5803 212.5711 102.0765 213.0533 100.7695 213.5354 100.6736 214.0175 101.7141 214.4996 103.9183 214.9817 107.4636 215.4638 111.0438 215.9460 115.1926 216.4281 118.9189 216.9102 121.0693 217.3923 122.0676 217.8744 123.6137 218.3565 127.0774 218.8387 132.5897 219.3208 140.8654 219.8029 156.9715 220.2850 171.4683 220.7671 180.4805 221.2492 183.1417 221.7314 177.6210 222.2135 160.8348 222.6956 131.7382 223.1777 105.1071 223.6598 80.65179 224.1419 58.73145 224.6240 39.52283 225.1062 23.02783 225.5883 9.835022 226.0704 1.055542 226.5525 3.393738 227.0346 6.814819 227.5167 9.404541 227.9989 11.01849 228.4810 11.13477 228.9631 9.698547 229.4452 8.009705 229.9273 7.023621 230.4094 6.404480 230.8916 5.419189 231.3737 4.140442 231.8558 2.479858 232.3379 4.1809000E-02 232.8200 3.661743 233.3021 6.974609 233.7843 8.264343 234.2664 8.650818 234.7485 10.04492 235.2306 13.45166 235.7127 17.73273 236.1948 21.32654 236.6770 24.08600 237.1591 26.53705 237.6412 28.37207 238.1233 30.34845 238.6054 33.45435 239.0875 38.39746 239.5697 43.92896 240.0518 47.83392 240.5339 49.47406 241.0160 51.51904 241.4981 55.14429 241.9802 59.57996 242.4624 64.24860 242.9445 68.99042 243.4266 73.86456 243.9087 79.02362 244.3908 84.64001 244.8729 89.99615 245.3550 94.69104 245.8372 99.17126 246.3193 103.8592 246.8014 108.9122 247.2835 113.9919 247.7656 118.5921 248.2477 122.6830 248.7299 126.2990 249.2120 129.4149 249.6941 132.1485 250.1762 134.4594 250.6583 136.3555 251.1404 138.1086 251.6226 140.1720 252.1047 142.6331 252.5868 145.2397 253.0689 149.1535 253.5510 152.4470 254.0331 153.2686 254.5153 151.3396 254.9974 148.4005 255.4795 147.1577 255.9616 148.6591 256.4437 149.6814 256.9258 150.6059 257.4080 150.8488 257.8901 150.0520 258.3722 148.1368 258.8543 145.1910 259.3364 141.1879 259.8185 135.4376 260.3007 130.3635 260.7828 126.2565 261.2649 122.3811 261.7470 118.3049 262.2291 113.9663 262.7112 109.6525 263.1934 105.6965 263.6755 102.2979 264.1576 98.47827 264.6397 93.47845 265.1218 88.76862 265.6039 85.24664 266.0861 82.90375 266.5682 81.15314 267.0503 79.46124 267.5324 77.84149 268.0145 76.26837 268.4966 74.44556 268.9788 72.91748 269.4609 72.13153 269.9430 71.94385 270.4251 71.85510 270.9072 71.50555 271.3893 70.91412 271.8715 69.75629 272.3536 68.10022 272.8357 65.96027 273.3178 63.14630 273.7999 59.82935 274.2820 56.50397 274.7642 53.56995 275.2463 50.92560 275.7284 47.37402 276.2105 41.95129 276.6926 36.87665 277.1747 33.00568 277.6568 30.02740 278.1389 27.19580 278.6211 24.08960 279.1032 20.86450 279.5853 18.18347 280.0674 15.98541 280.5495 14.24719 281.0316 13.20483 281.5138 12.59283 281.9959 11.96228 282.4780 11.08966 282.9601 9.992676 283.4422 8.810791 283.9243 7.407776 284.4065 6.068298 284.8886 4.809631 285.3707 3.635498 285.8528 2.628357 286.3349 1.924744 286.8170 1.343689 287.2992 0.3099370 287.7813 1.519897 288.2634 2.811584 288.7455 2.792236 289.2276 2.292236 289.7097 2.452271 290.1919 3.536926 290.6740 4.749268 291.1561 4.946167 291.6382 3.970215 292.1203 3.347839 292.6024 3.629272 293.0846 4.081238 293.5667 3.863892 294.0488 2.887695 294.5309 1.928589 295.0130 1.783813 295.4951 2.471924 295.9773 2.799805 296.4594 2.606018 296.9415 2.113281 297.4236 1.487915 297.9057 0.7427370 298.3878 0.2289430 298.8700 1.695679 299.3521 3.468018 299.8342 4.484070 300.3163 4.136108 300.7984 3.573120 301.2805 3.468689 301.7627 3.738098 302.2448 3.943542 302.7269 3.826111 303.2090 3.509766 303.6911 3.365723 304.1732 3.425659 304.6554 3.580872 305.1375 3.815552 305.6196 4.114929 306.1017 4.452698 306.5838 4.841553 307.0659 5.230774 307.5481 5.529968 308.0302 5.761475 308.5123 5.882629 308.9944 5.836548 309.4765 5.682129 309.9586 5.464966 310.4408 5.177307 310.9229 4.995972 311.4050 5.153381 311.8871 5.622253 312.3692 6.526062 312.8513 8.594666 313.3335 10.80603 313.8156 11.78967 314.2977 11.27246 314.7798 10.35968 315.2619 9.989258 315.7440 10.15045 316.2262 10.43579 316.7083 10.80457 317.1904 11.32953 317.6725 12.22565 318.1546 13.46039 318.6367 14.49359 319.1188 14.87549 319.6010 14.69202 320.0831 14.64154 320.5652 14.16919 321.0473 14.42151 321.5294 16.84753 322.0115 20.72711 322.4937 23.41388 322.9758 23.39215 323.4579 21.71832 323.9400 21.16888 324.4221 22.26465 324.9042 23.13824 325.3864 22.76947 325.8685 21.78784 326.3506 21.44531 326.8327 22.20947 327.3148 23.43994 327.7969 24.20074 328.2791 24.50128 328.7612 24.48865 329.2433 23.95996 329.7254 23.23669 330.2075 22.69269 330.6896 22.39270 331.1718 22.16663 331.6539 21.76843 332.1360 21.17249 332.6181 21.05396 333.1002 22.29657 333.5823 23.36816 334.0645 22.60706 334.5466 20.27222 335.0287 18.59851 335.5108 19.41266 335.9929 22.25232 336.4750 23.54346 336.9572 21.97217 337.4393 20.43280 337.9214 20.36737 338.4035 21.26544 338.8856 21.87384 339.3677 21.57751 339.8499 20.72302 340.3320 20.24689 340.8141 20.32562 341.2962 20.36951 341.7783 20.28918 342.2604 20.08838 342.7426 19.73444 343.2247 19.22021 343.7068 18.67737 344.1889 18.28101 344.6710 18.05176 345.1531 17.96094 345.6353 18.22345 346.1174 18.41028 346.5995 18.23529 347.0816 17.70862 347.5637 16.99146 348.0458 16.17316 348.5280 15.23987 349.0101 14.43530 349.4922 14.10095 349.9743 13.65906 350.4564 12.50879 350.9385 10.98883 351.4207 9.988098 351.9028 10.09167 352.3849 11.04309 352.8670 11.70831 353.3491 12.07428 353.8312 12.08142 354.3134 11.49005 354.7955 10.68866 355.2776 10.15698 355.7597 10.05908 356.2418 10.13397 356.7239 9.885010 357.2061 8.719055 357.6882 8.431213 358.1703 9.991760 358.6524 11.54883 359.1345 11.75256 359.6166 10.58734 360.0987 8.933167 360.5808 7.589050 361.0630 6.551575 361.5451 5.796143 362.0272 5.637817 362.5093 5.430237 362.9914 4.833740 363.4735 4.035889 363.9557 3.427063 364.4378 3.253723 364.9199 3.423706 365.4020 3.582153 365.8841 4.221313 366.3662 4.107666 366.8484 2.308838 367.3305 0.1343990 367.8126 1.083740 368.2947 0.9375000 368.7768 9.0453997E-02 369.2589 0.5811160 369.7411 1.336365 370.2232 1.154846 370.7053 1.181641 371.1874 3.401917 371.6695 4.324646 372.1516 3.963684 372.6338 3.010681 373.1159 1.906372 373.5980 0.6680300 374.0801 0.1424560 374.5622 0.4852290 375.0443 0.3809810 375.5265 0.6401370 376.0086 1.965271 376.4907 2.574707 376.9728 1.838623 377.4549 0.4498900 377.9370 5.5539999E-03 378.4192 0.8488770 378.9013 1.673645 379.3834 2.253723 379.8655 2.575439 380.3476 2.575562 380.8297 2.254517 381.3119 1.780823 381.7940 1.314026 382.2761 0.8425900 382.7582 0.2290040 383.2403 0.7336430 383.7224 1.599670 384.2046 2.093262 384.6867 2.264099 385.1688 2.298645 385.6509 1.981750 386.1330 1.642212 386.6151 2.233093 387.0973 4.060730 387.5794 5.682678 388.0615 5.927429 388.5436 5.539978 389.0257 5.579651 389.5078 6.390320 389.9900 7.388672 390.4721 8.130493 390.9542 8.630859 391.4363 8.951965 391.9184 9.098938 392.4005 9.081665 392.8827 8.918396 393.3648 8.623291 393.8469 8.249146 394.3290 7.784424 394.8111 7.267090 395.2932 6.781555 395.7754 6.347595 396.2575 5.858093 396.7396 5.172852 397.2217 4.320007 397.7038 3.597290 398.1859 3.084900 398.6681 2.644287 399.1501 2.150146 399.6323 1.639771 400.1144 1.267334 400.5965 1.129395 401.0786 1.142822 401.5607 1.051453 402.0428 0.5734250 402.5250 0.4809570 403.0071 1.223328 403.4892 2.273193 403.9713 2.956360 404.4534 3.135864 404.9355 3.251709 405.4177 3.807068 405.8998 4.855042 406.3819 6.142151 406.8640 7.985840 407.3461 9.734375 407.8282 10.82672 408.3104 11.55243 408.7925 12.66809 409.2746 14.68213 409.7567 17.41254 410.2388 20.04199 410.7209 22.27234 411.2031 24.79602 411.6852 27.94653 412.1673 31.25885 412.6494 34.15033 413.1315 36.53296 413.6136 38.98700 414.0958 42.41431 414.5779 47.21814 415.0600 51.43646 415.5421 54.21533 416.0242 57.17810 416.5063 60.90826 416.9885 65.35492 417.4706 70.22699 417.9527 75.46375 418.4348 80.91565 418.9169 86.10876 419.3990 90.82001 419.8812 95.71936 420.3633 100.8196 420.8454 106.2568 421.3275 112.1855 421.8096 118.6369 422.2917 125.4239 422.7739 132.6315 423.2560 140.1924 423.7381 146.9453 424.2202 152.1021 424.7023 157.2375 425.1844 163.7476 425.6666 171.2698 426.1487 178.6562 426.6308 185.2581 427.1129 191.5286 427.5950 198.1076 428.0771 205.0510 428.5593 212.0555 429.0414 219.0291 429.5235 225.8901 430.0056 232.4042 430.4877 238.4096 430.9698 244.5189 431.4520 250.8491 431.9341 257.4789 432.4162 264.7640 432.8983 272.8249 433.3804 281.0657 433.8625 288.6378 434.3447 295.3790 434.8268 303.1201 435.3089 312.3540 435.7910 322.2259 436.2731 332.2037 436.7552 342.2880 437.2374 352.6541 437.7195 363.3950 438.2016 374.5109 438.6837 385.8182 439.1658 397.2770 439.6479 409.0308 440.1301 420.7310 440.6122 432.8992 441.0943 446.1056 441.5764 460.3389 442.0585 475.1226 442.5406 489.9399 443.0227 504.9703 443.5049 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