#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:43:10 +0300 (Thu, 26 Apr 2018) $ #$Revision: 527 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000079.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_1000079 loop_ _publ_author_name 'Mereiter, K.' _publ_section_title ; Refinement of the crystal structure of langbeinite, K2Mg2(SO4)3 ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 182 _journal_page_last 188 _journal_volume 1979 _journal_year 1979 _chemical_compound_source 'the Harmstorf deposit, Werratal, Hessen, Germany' _chemical_formula_sum 'K2 Mg2 O12 S3' _chemical_name_mineral Langbeinite _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.919 _cell_length_b 9.919 _cell_length_c 9.919 _cell_volume 975.896 _exptl_crystal_density_diffrn 2.825 _cod_original_formula_sum 'K2 Mg2 S3 O12' _cod_database_code 9014730 _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 R070285.rod _rod_data_source.block 3500000 _rod_database.code 1000079 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 9014730 COD http://www.crystallography.net/cod/9014730.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 180.7612 0.0000000E+00 181.2433 1.586639 181.7255 1.292755 182.2076 4.4983000E-02 182.6897 3.4088001E-02 183.1718 0.4868770 183.6539 1.397461 184.1360 2.280182 184.6181 2.572968 185.1003 1.947998 185.5824 0.7958980 186.0645 0.5563960 186.5466 2.663452 187.0287 3.931885 187.5108 3.263702 187.9930 1.717072 188.4751 0.6749570 188.9572 0.9503480 189.4393 2.256805 189.9214 3.037262 190.4035 2.437805 190.8857 2.267731 191.3678 3.306671 191.8499 4.964478 192.3320 6.190704 192.8141 6.297821 193.2962 5.481384 193.7784 5.265900 194.2605 6.056549 194.7426 6.873077 195.2247 7.311920 195.7068 7.486633 196.1889 7.780396 196.6711 8.553619 197.1532 9.677490 197.6353 10.30609 198.1174 10.39069 198.5995 10.37784 199.0816 10.62790 199.5638 11.06934 200.0459 11.19711 200.5280 10.57040 201.0101 9.666656 201.4922 9.007507 201.9743 8.354980 202.4565 8.064453 202.9386 8.621521 203.4207 10.06970 203.9028 10.90277 204.3849 9.664459 204.8670 7.505280 205.3492 6.125214 205.8313 6.159576 206.3134 6.647980 206.7955 6.224701 207.2776 4.698120 207.7597 3.903137 208.2419 4.735596 208.7240 6.152863 209.2061 6.920441 209.6882 6.583923 210.1703 5.530853 210.6524 4.319305 211.1346 2.937195 211.6167 1.696686 212.0988 0.6328130 212.5809 9.0576001E-02 213.0630 -2.5870489E-02 213.5451 9.6375003E-02 214.0273 0.9317930 214.5094 1.908020 214.9915 3.404663 215.4736 4.298126 215.9557 3.904633 216.4378 3.119507 216.9200 2.927460 217.4021 3.787872 217.8842 5.213135 218.3663 5.838623 218.8484 5.300842 219.3305 4.376129 219.8127 2.706207 220.2948 0.9130550 220.7769 0.3984380 221.2590 -0.1166494 221.7411 -0.2701386 222.2232 0.4197390 222.7054 0.7267150 223.1875 1.825623 223.6696 3.161682 224.1517 4.286835 224.6338 4.475006 225.1159 3.395691 225.5980 1.609100 226.0802 0.7472530 226.5623 2.106873 227.0444 2.870850 227.5265 2.233795 228.0086 1.060364 228.4907 0.5727540 228.9729 1.315796 229.4550 2.719696 229.9371 3.260925 230.4192 2.031006 230.9013 1.403900 231.3834 2.597565 231.8656 4.424286 232.3477 4.952118 232.8298 3.321411 233.3119 0.5670170 233.7940 1.138519 234.2761 1.830566 234.7583 1.769318 235.2404 2.344730 235.7225 2.906096 236.2046 3.006256 236.6867 3.929596 237.1688 4.348297 237.6510 4.359070 238.1331 3.862854 238.6152 3.618958 239.0973 4.444183 239.5794 5.630524 240.0615 5.395966 240.5437 2.806183 241.0258 0.3115840 241.5079 1.467712 241.9900 0.7568360 242.4721 0.3050840 242.9542 1.362671 243.4364 2.306030 243.9185 2.731659 244.4006 2.278809 244.8827 1.829773 245.3648 2.429443 245.8469 3.932373 246.3290 5.311371 246.8112 6.026794 247.2933 6.227386 247.7754 6.410065 248.2575 6.758606 248.7396 6.855408 249.2217 6.037964 249.7039 4.626312 250.1860 3.758667 250.6681 4.704498 251.1502 6.798248 251.6323 7.420502 252.1144 5.662720 252.5966 3.692139 253.0787 2.737976 253.5608 2.558075 254.0429 2.620758 254.5250 2.720520 255.0071 2.836639 255.4893 2.887634 255.9714 2.859924 256.4535 2.783478 256.9356 2.683868 257.4177 2.554382 257.8998 2.353394 258.3820 1.967773 258.8641 1.535797 259.3462 1.615326 259.8283 2.627899 260.3104 3.464874 260.7925 3.850922 261.2747 3.859589 261.7568 3.508575 262.2389 2.714752 262.7210 1.733368 263.2031 1.393829 263.6852 2.377747 264.1674 2.816864 264.6495 1.651001 265.1316 5.5573002E-02 265.6137 0.6666560 266.0958 6.8755999E-02 266.5779 1.741638 267.0601 3.174408 267.5422 4.385498 268.0243 5.269714 268.5064 5.857849 268.9885 6.159363 269.4706 6.145691 269.9528 5.812897 270.4349 5.222229 270.9170 4.437897 271.3991 2.960358 271.8812 2.447968 272.3633 3.665222 272.8455 5.281708 273.3276 6.186951 273.8097 6.157745 274.2918 5.863037 274.7739 6.483643 275.2560 9.158936 275.7382 10.23401 276.2202 8.745972 276.7024 6.735291 277.1845 5.258270 277.6666 4.571136 278.1487 4.550629 278.6308 5.151306 279.1129 6.801453 279.5951 7.563599 280.0772 6.871490 280.5593 5.987915 281.0414 5.437408 281.5235 5.289886 282.0056 5.422302 282.4878 5.776337 282.9699 6.446960 283.4520 6.627777 283.9341 5.785217 284.4162 5.046173 284.8983 4.815491 285.3805 5.076813 285.8626 5.730225 286.3447 6.789795 286.8268 8.234375 287.3089 8.815308 287.7910 7.745575 288.2732 6.736847 288.7553 6.151489 289.2374 5.991119 289.7195 6.327301 290.2016 7.281433 290.6837 8.599487 291.1659 8.828125 291.6480 6.284363 292.1301 4.525818 292.6122 4.657562 293.0943 5.901245 293.5764 7.146149 294.0586 7.911102 294.5407 8.162659 295.0228 7.806854 295.5049 5.598114 295.9870 4.311279 296.4691 4.633270 296.9513 5.671783 297.4334 6.548431 297.9155 6.967285 298.3976 7.087341 298.8797 7.152008 299.3618 7.050629 299.8440 7.066925 300.3261 7.386566 300.8082 7.666046 301.2903 7.461151 301.7724 6.765320 302.2545 6.218933 302.7367 6.710968 303.2188 8.822266 303.7009 9.548706 304.1830 7.584930 304.6651 5.431946 305.1472 4.903656 305.6294 5.860504 306.1115 6.724335 306.5936 6.002533 307.0757 3.544800 307.5578 2.600739 308.0399 4.605408 308.5221 6.416534 309.0042 6.433594 309.4863 5.102844 309.9684 3.756653 310.4505 3.243652 310.9326 3.444092 311.4148 3.556458 311.8969 3.375702 312.3790 3.356964 312.8611 3.981567 313.3432 4.774628 313.8253 4.811005 314.3075 3.611481 314.7896 1.813690 315.2717 1.151825 315.7538 2.541504 316.2359 3.468323 316.7180 3.456726 317.2001 3.128296 317.6823 3.180481 318.1644 3.811554 318.6465 4.729065 319.1286 5.562836 319.6107 6.573456 320.0928 6.694550 320.5750 4.989441 321.0571 3.062073 321.5392 2.273987 322.0213 2.697815 322.5034 3.318848 322.9855 3.073883 323.4677 1.752472 323.9498 1.180756 324.4319 1.332306 324.9140 2.097382 325.3961 3.967743 325.8782 6.482086 326.3604 8.417175 326.8425 8.831238 327.3246 7.882324 327.8067 7.383667 328.2888 7.758026 328.7709 7.951599 329.2531 7.684570 329.7352 7.079193 330.2173 6.299347 330.6994 5.436554 331.1815 4.653809 331.6636 4.108521 332.1458 3.252502 332.6279 3.072479 333.1100 4.612000 333.5921 6.448486 334.0742 6.982910 334.5563 5.828217 335.0385 4.055054 335.5206 3.233704 336.0027 3.823059 336.4848 4.246765 336.9669 4.376221 337.4490 4.459808 337.9312 4.775879 338.4133 5.260284 338.8954 5.487457 339.3775 4.962189 339.8596 3.545227 340.3417 3.123352 340.8239 4.688873 341.3060 6.077118 341.7881 6.432953 342.2702 6.027069 342.7523 5.515503 343.2344 5.307037 343.7166 5.309662 344.1987 5.078796 344.6808 4.277252 345.1629 3.614532 345.6450 2.931793 346.1271 2.516418 346.6093 2.963593 347.0914 4.432587 347.5735 6.111298 348.0556 6.340179 348.5377 3.756500 349.0198 2.178741 349.5020 2.122528 349.9841 2.541687 350.4662 2.821686 350.9483 2.849487 351.4304 2.808624 351.9125 2.917358 352.3947 3.254425 352.8768 3.396332 353.3589 3.028839 353.8410 2.699005 354.3231 2.712158 354.8052 2.942291 355.2874 3.065765 355.7695 2.849487 356.2516 2.494019 356.7337 2.305328 357.2158 2.052002 357.6979 1.922180 358.1800 2.095245 358.6621 2.455231 359.1443 2.910004 359.6264 3.424011 360.1085 3.923462 360.5906 4.354370 361.0727 4.933594 361.5548 4.843292 362.0370 2.875702 362.5191 1.107605 363.0012 1.183105 363.4833 3.038269 363.9654 5.065216 364.4475 5.476929 364.9297 4.140045 365.4118 3.454193 365.8939 4.187225 366.3760 4.744690 366.8581 4.089539 367.3402 2.802917 367.8224 2.155243 368.3045 3.107422 368.7866 5.030334 369.2687 6.019714 369.7508 5.695496 370.2329 5.249512 370.7151 5.532349 371.1972 5.699646 371.6793 4.490295 372.1614 1.353729 372.6435 1.679413 373.1256 1.595154 373.6078 1.886993 374.0899 2.522872 374.5720 2.752965 375.0541 3.816681 375.5362 3.581390 376.0183 3.792908 376.5005 3.924744 376.9826 3.352997 377.4647 2.381378 377.9468 2.347229 378.4289 3.916656 378.9110 5.104950 379.3932 4.046234 379.8753 1.711456 380.3574 8.8379003E-02 380.8395 0.6449280 381.3216 0.5575870 381.8037 0.5159610 382.2859 0.5247500 382.7680 0.4575939 383.2501 0.4113160 383.7322 0.3848145 384.2143 0.3144975 384.6964 0.2756960 385.1786 0.5501400 385.6607 0.1768490 386.1428 0.9370420 386.6249 1.587799 387.1070 1.492676 387.5891 0.8895870 388.0713 0.4411620 388.5534 0.6596298 389.0355 0.7448533 389.5176 1.336700 389.9997 1.155762 390.4818 2.010193 390.9640 1.197632 391.4461 0.4591980 391.9282 1.092255 392.4103 2.772583 392.8924 3.665039 393.3745 3.317291 393.8567 2.751678 394.3388 2.137939 394.8209 1.609528 395.3030 1.555695 395.7851 2.172424 396.2672 2.971344 396.7494 3.039642 397.2315 1.901733 397.7136 1.157227 398.1957 0.9717710 398.6778 1.129089 399.1599 1.646149 399.6420 2.414703 400.1241 2.970093 400.6063 2.833191 401.0884 1.967957 401.5705 1.636169 402.0526 2.242004 402.5347 2.855225 403.0168 3.325897 403.4990 3.592163 403.9811 3.525543 404.4632 3.061340 404.9453 2.394165 405.4274 2.021729 405.9095 2.341492 406.3917 2.284149 406.8738 1.400269 407.3559 0.4741520 407.8380 0.1684270 408.3201 0.4855650 408.8022 0.8485410 409.2844 0.6011350 409.7665 0.3229370 410.2486 0.7806400 410.7307 0.6126400 411.2128 0.1039730 411.6949 1.395935 412.1771 3.026520 412.6592 3.216919 413.1413 3.876285 413.6234 2.348114 414.1055 3.478394 414.5876 1.724274 415.0698 1.7059000E-02 415.5519 1.240509 416.0340 2.092346 416.5161 2.506714 416.9982 2.520508 417.4803 2.537506 417.9625 3.092285 418.4446 4.042206 418.9267 4.286346 419.4088 3.301086 419.8909 2.424561 420.3730 2.873840 420.8552 4.031281 421.3373 4.592285 421.8194 3.688965 422.3015 2.448975 422.7836 2.419800 423.2657 3.582764 423.7479 4.342896 424.2300 3.637878 424.7121 2.594360 425.1942 3.192902 425.6763 5.861816 426.1584 7.935486 426.6406 7.632629 427.1227 6.177338 427.6048 5.589691 428.0869 6.211517 428.5690 7.553345 429.0511 9.414368 429.5333 11.76718 430.0154 13.43262 430.4975 13.93265 430.9796 14.11908 431.4617 14.44583 431.9438 14.79468 432.4260 14.95062 432.9081 14.77026 433.3902 14.50143 433.8723 14.74161 434.3544 15.75812 434.8365 16.87173 435.3187 17.82581 435.8008 19.02338 436.2829 20.98389 436.7650 23.64139 437.2471 26.30844 437.7292 28.27545 438.2114 29.50864 438.6935 31.37173 439.1756 34.10535 439.6577 37.29202 440.1398 41.54120 440.6219 45.97281 441.1040 49.37299 441.5862 51.20117 442.0683 52.02136 442.5504 52.76535 443.0325 53.36829 443.5146 54.03259 443.9967 54.74710 444.4789 55.52618 444.9610 55.99182 445.4431 56.43674 445.9252 57.83582 446.4073 61.23729 446.8894 66.07712 447.3716 69.90591 447.8537 72.01413 448.3358 74.70074 448.8179 79.56787 449.3000 85.33569 449.7821 90.79576 450.2643 95.74789 450.7464 100.1559 451.2285 103.8543 451.7106 106.9384 452.1927 109.7078 452.6748 112.0557 453.1570 114.4160 453.6391 117.0793 454.1212 120.0542 454.6033 123.6756 455.0854 129.0562 455.5675 134.3339 456.0497 138.3734 456.5318 140.9803 457.0139 141.2962 457.4960 138.5527 457.9781 133.6118 458.4602 128.6479 458.9424 123.6320 459.4245 118.6591 459.9066 113.0203 460.3887 107.8596 460.8708 104.1641 461.3529 102.1567 461.8351 101.9689 462.3172 104.0389 462.7993 108.4760 463.2814 111.3824 463.7635 111.2870 464.2456 111.4606 464.7278 113.1654 465.2099 115.4886 465.6920 117.3472 466.1741 118.2979 466.6562 118.1420 467.1383 116.5763 467.6205 113.5315 468.1026 109.0990 468.5847 101.4892 469.0668 94.16650 469.5489 89.20709 470.0310 85.88040 470.5132 81.94351 470.9953 75.56407 471.4774 68.09442 471.9595 63.48569 472.4416 62.70174 472.9237 61.61395 473.4059 58.64105 473.8880 54.70906 474.3701 50.28677 474.8522 45.41386 475.3343 40.97388 475.8164 37.72696 476.2986 35.34790 476.7807 33.01521 477.2628 30.66025 477.7449 28.39796 478.2270 26.24393 478.7091 24.17307 479.1913 22.17909 479.6734 19.86606 480.1555 18.16086 480.6376 18.17404 481.1197 19.15141 481.6018 19.17360 482.0839 17.54639 482.5660 15.24245 483.0482 13.60727 483.5303 12.91515 484.0124 12.07869 484.4945 10.49117 484.9766 9.309799 485.4587 9.386398 485.9409 10.33493 486.4230 11.19847 486.9051 11.43083 487.3872 11.08287 487.8693 10.21130 488.3514 8.094269 488.8336 6.826569 489.3157 7.209869 489.7978 7.879150 490.2799 7.804520 490.7620 7.039337 491.2441 6.304214 491.7263 6.175385 492.2084 6.551590 492.6905 7.053543 493.1726 7.964951 493.6547 8.373383 494.1368 7.038391 494.6190 5.379120 495.1011 5.074524 495.5832 6.591156 496.0653 8.182159 496.5474 8.433853 497.0295 7.704849 497.5117 7.101151 497.9938 6.882431 498.4759 6.540192 498.9580 5.447922 499.4401 3.892120 499.9222 3.200989 500.4044 4.117996 500.8865 5.261780 501.3686 6.196060 501.8507 6.815002 502.3328 6.539322 502.8149 5.123993 503.2971 3.777069 503.7792 4.432999 504.2613 8.238968 504.7434 9.815720 505.2255 7.069611 505.7076 4.418823 506.1898 4.443176 506.6719 6.137665 507.1540 7.151962 507.6361 6.234665 508.1182 4.158966 508.6003 2.634842 509.0825 1.638748 509.5646 1.261719 510.0467 2.060577 510.5288 3.015549 511.0109 3.727921 511.4930 4.124756 511.9752 4.161911 512.4573 3.725723 512.9394 2.964142 513.4215 2.072754 513.9036 0.9470670 514.3857 0.3468320 514.8679 0.8183590 515.3500 1.812759 515.8321 2.713165 516.3142 3.563385 516.7963 3.880371 517.2784 2.700104 517.7606 1.210617 518.2427 1.460281 518.7248 3.518921 519.2069 5.268326 519.6890 5.239807 520.1711 3.782669 520.6533 2.629288 521.1354 1.358765 521.6175 0.8720400 522.0996 2.041550 522.5817 3.650772 523.0638 4.494232 523.5460 4.380005 524.0281 3.802017 524.5102 3.188217 524.9923 2.544968 525.4744 1.982498 525.9565 1.380112 526.4387 1.049362 526.9208 1.546448 527.4029 2.073120 527.8850 1.550934 528.3671 2.246248 528.8492 2.003082 529.3314 2.428268 529.8135 1.614319 530.2956 0.5486150 530.7777 1.026825 531.2598 2.201385 531.7419 1.983521 532.2241 1.079895 532.7062 0.6553340 533.1883 1.198303 533.6704 1.683212 534.1525 1.198975 534.6346 0.1531070 535.1168 0.5529480 535.5989 0.7255550 536.0810 0.3959660 536.5631 0.6512300 537.0452 0.6712989 537.5273 0.7984382 538.0095 0.9083400 538.4916 0.8746190 538.9737 1.002869 539.4558 0.2592160 539.9379 0.1811220 540.4200 7.1898997E-02 540.9022 0.6871030 541.3843 1.311172 541.8664 2.072159 542.3485 2.104294 542.8306 2.098425 543.3127 2.188991 543.7948 2.123742 544.2769 1.877502 544.7590 1.933533 545.2411 1.810104 545.7233 1.514526 546.2054 0.8849790 546.6875 3.0944999E-02 547.1696 0.4141240 547.6517 4.0206999E-02 548.1339 0.6999210 548.6160 1.178925 549.0981 1.458405 549.5802 1.406708 550.0623 0.6772460 550.5444 4.7531001E-02 551.0266 0.3924410 551.5087 0.3987120 551.9908 9.0651996E-02 552.4729 0.5369420 552.9550 1.258743 553.4371 1.859955 553.9193 2.423325 554.4014 2.300827 554.8835 0.5339810 555.3656 0.7565000 555.8477 0.3079830 556.3298 0.9381410 556.8120 1.447113 557.2941 0.6856840 557.7762 0.4210970 558.2583 0.4551390 558.7404 0.7600860 559.2225 1.569901 559.7047 1.730652 560.1868 1.722794 560.6689 1.841446 561.1510 1.947540 561.6331 1.720398 562.1152 0.8958890 562.5974 0.1972500 563.0795 0.2883910 563.5616 1.060944 564.0437 2.397507 564.5258 4.517914 565.0079 6.030563 565.4901 5.251251 565.9722 2.338760 566.4543 0.8943940 566.9364 2.326996 567.4185 3.605225 567.9006 3.352631 568.3828 2.332321 568.8649 1.527786 569.3470 1.242935 569.8291 1.443558 570.3112 2.266312 570.7933 3.812347 571.2755 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