#\#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
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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
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