#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:35:30 +0300 (Thu, 24 May 2018) $
#$Revision: 752 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000256.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_1000256
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 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            R070285.rod
_rod_data_source.block           3500000
_rod_database.code               1000256
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
174.9236 0.0000000E+00
175.4057 0.1779940
175.8878 1.246017
176.3699 2.265869
176.8520 2.286514
177.3341 1.698410
177.8163 1.417038
178.2984 2.227585
178.7805 3.412399
179.2626 3.870148
179.7447 3.539078
180.2268 2.872162
180.7090 2.077530
181.1911 1.258728
181.6732 0.7623750
182.1553 0.9637760
182.6374 1.563705
183.1195 1.923660
183.6017 2.014343
184.0838 1.979935
184.5659 1.884186
185.0480 1.765564
185.5301 1.829651
186.0123 2.348953
186.4944 3.141983
186.9765 3.616333
187.4586 3.732681
187.9407 3.623672
188.4228 3.314468
188.9050 2.831924
189.3871 2.567444
189.8692 2.728256
190.3513 3.274460
190.8334 4.142929
191.3155 5.432297
191.7977 6.778580
192.2798 7.446182
192.7619 7.434769
193.2440 7.540604
193.7261 8.292953
194.2082 9.622238
194.6904 10.74832
195.1725 11.62897
195.6546 12.31972
196.1367 12.82848
196.6188 13.13812
197.1009 13.45326
197.5831 13.81940
198.0652 14.23869
198.5473 14.99403
199.0294 16.29753
199.5115 17.66528
199.9937 17.83186
200.4758 16.56485
200.9579 15.90787
201.4400 16.34970
201.9221 18.33461
202.4042 19.81551
202.8864 20.69244
203.3685 20.99086
203.8506 20.67188
204.3327 19.70758
204.8148 18.45694
205.2969 17.20662
205.7791 15.95529
206.2612 14.67833
206.7433 13.24275
207.2254 11.87599
207.7075 11.42871
208.1896 12.60811
208.6718 13.21857
209.1539 12.42776
209.6360 9.820404
210.1181 7.590714
210.6002 5.923309
211.0823 4.815247
211.5645 3.997543
212.0466 3.517410
212.5287 3.318390
213.0108 3.400558
213.4929 3.876846
213.9750 4.283386
214.4572 4.598053
214.9393 4.827972
215.4214 4.818420
215.9035 4.376892
216.3856 3.978668
216.8678 3.871353
217.3499 4.118408
217.8320 4.121201
218.3141 3.864105
218.7962 3.521881
219.2783 2.851974
219.7605 1.852432
220.2426 0.9760740
220.7247 0.4497070
221.2068 0.2764740
221.6889 0.4362640
222.1710 1.048035
222.6532 1.968079
223.1353 2.789368
223.6174 3.693512
224.0995 4.187637
224.5816 3.974304
225.0637 2.754395
225.5459 1.538498
226.0280 0.1368260
226.5101 1.130569
226.9922 1.459656
227.4743 0.1997530
227.9564 1.110641
228.4386 1.704239
228.9207 1.195557
229.4028 0.8263550
229.8849 0.5784760
230.3670 0.4930880
230.8492 0.7723240
231.3313 1.848587
231.8134 2.631973
232.2955 2.517349
232.7776 0.8537140
233.2597 0.1642760
233.7419 0.3421630
234.2240 8.1284001E-02
234.7061 0.5226750
235.1882 1.079849
235.6703 1.511139
236.1524 1.712173
236.6346 1.623291
237.1167 1.406982
237.5988 0.8757930
238.0809 0.2813570
238.5630 0.3167570
239.0451 1.647720
239.5273 2.598709
240.0094 2.319855
240.4915 3.6056999E-02
240.9736 1.382965
241.4557 1.328125
241.9378 0.4558720
242.4200 9.4910003E-03
242.9021 0.1972350
243.3842 0.3934630
243.8663 0.2829280
244.3484 0.3245700
244.8306 0.6582340
245.3127 0.6174770
245.7948 0.3548430
246.2769 0.1239470
246.7590 0.1461790
247.2411 0.2565610
247.7233 8.0002002E-02
248.2054 0.5284120
248.6875 0.8677060
249.1696 0.7807460
249.6517 0.5293880
250.1338 0.5850220
250.6160 1.236481
251.0981 1.671997
251.5802 1.545532
252.0623 0.6804500
252.5444 0.1915890
253.0265 0.2638240
253.5087 0.5651400
253.9908 0.6112210
254.4729 0.2744290
254.9550 5.4611001E-02
255.4371 0.2636410
255.9192 0.3352660
256.4014 0.4219060
256.8835 0.5626680
257.3656 0.6799930
257.8477 0.6936650
258.3298 0.6259160
258.8120 0.3927310
259.2941 0.1333470
259.7762 0.9945070
260.2583 1.412766
260.7404 1.251099
261.2225 0.8173830
261.7047 0.3093260
262.1868 0.5615390
262.6689 0.6998290
263.1510 0.4969640
263.6331 2.951889
264.1152 4.088013
264.5974 3.435471
265.0795 2.172409
265.5616 1.406357
266.0437 1.224167
266.5258 1.224350
267.0079 1.394928
267.4901 1.710129
267.9722 1.914047
268.4543 1.999405
268.9364 1.999390
269.4185 1.937241
269.9006 1.810593
270.3828 1.619247
270.8649 1.273026
271.3470 0.8678890
271.8291 0.9024200
272.3112 1.490494
272.7933 2.214294
273.2755 2.769638
273.7576 3.131516
274.2397 3.519989
274.7218 4.056198
275.2039 4.573013
275.6860 4.511749
276.1682 3.778687
276.6503 2.818787
277.1324 1.667603
277.6145 0.2554930
278.0966 0.1574550
278.5787 0.8099370
279.0609 2.495148
279.5430 3.534424
280.0251 3.898453
280.5072 3.784302
280.9893 3.014618
281.4715 1.603012
281.9536 0.8995820
282.4357 1.103470
282.9178 1.752197
283.3999 2.046677
283.8820 1.963165
284.3642 1.841537
284.8463 1.918137
285.3284 2.278503
285.8105 2.758133
286.2926 3.394897
286.7747 3.971497
287.2569 4.113159
287.7390 3.834686
288.2211 3.576401
288.7032 3.343079
289.1853 3.248825
289.6674 4.040848
290.1496 5.866318
290.6317 7.649292
291.1138 7.849274
291.5959 6.721664
292.0780 6.079620
292.5602 6.706284
293.0423 8.110718
293.5244 9.186279
294.0065 9.932831
294.4886 10.22726
294.9707 9.604477
295.4529 8.355286
295.9350 7.577164
296.4171 7.760101
296.8992 8.368851
297.3813 8.402557
297.8634 7.908417
298.3456 7.406479
298.8277 7.347534
299.3098 7.586609
299.7919 7.658203
300.2740 7.395630
300.7561 6.915115
301.2383 6.262360
301.7204 5.525101
302.2025 5.081879
302.6846 5.303223
303.1667 5.869522
303.6488 6.399170
304.1310 6.916412
304.6131 7.096985
305.0952 6.371597
305.5773 5.040985
306.0594 3.880035
306.5415 3.156784
307.0237 2.841873
307.5058 3.008591
307.9879 3.727753
308.4700 4.489548
308.9521 4.963638
309.4343 5.205521
309.9164 5.327164
310.3985 5.314148
310.8806 5.257507
311.3627 5.181412
311.8448 5.097794
312.3270 5.038254
312.8091 5.021240
313.2912 5.029419
313.7733 5.047318
314.2554 4.514709
314.7375 4.460876
315.2197 6.146210
315.7018 9.284531
316.1839 11.23232
316.6660 9.864044
317.1481 7.524826
317.6302 6.138397
318.1124 7.062576
318.5945 7.846939
319.0766 7.463486
319.5587 6.224915
320.0408 5.192749
320.5229 4.966934
321.0051 5.005615
321.4872 4.909134
321.9693 4.523163
322.4514 4.170822
322.9335 3.998077
323.4156 3.931290
323.8978 3.768127
324.3799 2.695343
324.8620 2.173218
325.3441 2.995270
325.8262 5.898132
326.3083 7.725433
326.7905 7.361786
327.2726 6.171570
327.7547 5.863846
328.2368 7.957108
328.7189 9.317612
329.2010 9.097473
329.6832 7.100067
330.1653 5.777328
330.6474 5.398773
331.1295 5.502533
331.6116 5.777283
332.0938 6.528061
332.5759 6.820831
333.0580 6.282745
333.5401 5.086182
334.0222 4.609238
334.5043 5.284775
334.9865 6.075211
335.4686 6.348526
335.9507 5.951462
336.4328 5.447540
336.9149 4.682800
337.3970 3.860092
337.8792 3.637558
338.3613 4.239563
338.8434 4.800507
339.3255 4.836304
339.8076 4.225754
340.2898 4.108643
340.7719 4.692139
341.2540 5.418427
341.7361 5.317993
342.2182 4.280930
342.7003 3.500198
343.1825 3.572662
343.6646 4.312393
344.1467 4.323273
344.6288 3.465927
345.1109 2.584518
345.5930 2.686066
346.0752 3.661697
346.5573 4.374969
347.0394 4.346909
347.5215 4.069016
348.0036 4.970261
348.4857 7.008789
348.9679 8.693665
349.4500 8.612854
349.9321 7.276535
350.4142 6.290771
350.8963 5.982162
351.3784 5.914536
351.8606 5.538177
352.3427 4.924057
352.8248 4.330795
353.3069 3.769501
353.7890 3.395203
354.2711 3.545273
354.7533 4.244080
355.2354 4.796234
355.7175 4.190781
356.1996 3.059021
356.6817 2.529007
357.1638 4.078247
357.6460 5.663132
358.1281 5.416092
358.6102 3.424179
359.0923 1.594589
359.5744 0.6898960
360.0565 0.5917360
360.5387 1.266403
361.0208 3.775223
361.5029 5.718231
361.9850 5.529053
362.4671 3.830246
362.9492 2.530151
363.4314 2.612610
363.9135 3.038879
364.3956 3.232315
364.8777 2.987717
365.3598 2.814224
365.8419 3.109940
366.3241 3.479935
366.8062 3.326904
367.2883 1.620682
367.7704 0.2962040
368.2526 4.1000001E-02
368.7347 1.112366
369.2168 1.833221
369.6989 1.883987
370.1810 1.757599
370.6631 1.899704
371.1453 2.997864
371.6274 3.287323
372.1095 1.954895
372.5916 0.5726930
373.0737 1.295364
373.5558 0.8056030
374.0380 3.187103
374.5201 4.456848
375.0022 4.307175
375.4843 3.999130
375.9664 3.505402
376.4485 2.930664
376.9307 2.434753
377.4128 1.990921
377.8949 1.765854
378.3770 2.012100
378.8591 2.677475
379.3412 2.611908
379.8234 1.684830
380.3055 0.4862670
380.7876 0.3753360
381.2697 0.9139400
381.7518 1.272583
382.2339 1.556808
382.7161 1.634659
383.1982 0.8967290
383.6803 0.6138150
384.1624 1.801956
384.6445 1.248917
385.1266 0.2429810
385.6088 0.4552310
386.0909 1.278976
386.5730 3.292328
387.0551 3.532944
387.5372 2.435104
388.0193 1.238800
388.5015 0.2427370
388.9836 0.3312380
389.4657 2.0447001E-02
389.9478 1.356033
390.4299 2.506989
390.9120 2.481567
391.3942 1.870193
391.8763 1.399063
392.3584 1.478668
392.8405 1.606552
393.3226 1.474747
393.8047 1.151596
394.2869 0.9473110
394.7690 1.098282
395.2511 1.327774
395.7332 1.457169
396.2154 1.387375
396.6975 1.367645
397.1796 1.510391
397.6617 1.728317
398.1438 1.869507
398.6259 1.775681
399.1081 1.738708
399.5902 1.902893
400.0723 2.330734
400.5544 2.511948
401.0365 2.225220
401.5186 1.852249
402.0008 1.679153
402.4829 1.608017
402.9650 1.968246
403.4471 3.161240
403.9292 4.811783
404.4113 5.224518
404.8935 4.001633
405.3756 2.471588
405.8577 1.207428
406.3398 0.1937410
406.8219 0.2899020
407.3040 0.1032710
407.7862 0.3559270
408.2683 0.5002900
408.7504 0.3215180
409.2325 0.1855320
409.7146 0.2957920
410.1967 0.5286410
410.6789 0.3315580
411.1610 0.3171390
411.6431 0.7862400
412.1252 0.1427460
412.6073 1.144165
413.0894 1.626358
413.5716 0.7847440
414.0537 0.4466860
414.5358 1.166290
415.0179 1.369980
415.5000 1.060516
415.9821 0.3666230
416.4643 1.972672
416.9464 2.642395
417.4285 2.225723
417.9106 1.758484
418.3927 2.042709
418.8748 2.610916
419.3570 2.906067
419.8391 2.424225
420.3212 1.942276
420.8033 1.842010
421.2854 2.043152
421.7675 2.160782
422.2497 1.804581
422.7318 1.541321
423.2139 1.776093
423.6960 3.074478
424.1781 3.731461
424.6602 2.792847
425.1424 1.315826
425.6245 0.8649600
426.1066 2.390305
426.5887 3.773956
427.0709 4.531647
427.5530 4.662186
428.0351 4.729172
428.5172 4.620346
428.9993 4.600128
429.4814 4.877426
429.9636 5.516891
430.4457 6.170471
430.9278 6.888626
431.4099 7.692719
431.8920 8.192062
432.3741 8.358673
432.8563 8.452133
433.3384 8.518997
433.8205 8.591278
434.3026 8.919250
434.7847 9.528046
435.2668 10.20255
435.7490 10.54794
436.2311 10.74127
436.7132 11.42661
437.1953 12.89534
437.6774 14.76280
438.1595 16.74269
438.6417 18.72238
439.1238 20.36528
439.6059 20.84206
440.0880 21.22046
440.5701 22.91963
441.0522 26.36885
441.5344 29.65768
442.0165 31.05844
442.4986 31.67763
442.9807 32.83528
443.4628 35.54338
443.9449 38.40504
444.4271 41.09534
444.9092 43.52260
445.3913 45.24178
445.8734 45.03575
446.3555 44.89355
446.8376 45.83899
447.3198 48.67259
447.8019 51.28477
448.2840 52.88051
448.7661 54.50052
449.2482 57.61916
449.7303 62.71919
450.2125 68.46500
450.6946 74.70062
451.1767 81.43674
451.6588 88.50729
452.1409 96.28029
452.6230 103.6691
453.1052 109.8085
453.5873 114.7029
454.0694 118.7786
454.5515 121.7098
455.0337 124.5641
455.5158 129.2737
455.9979 135.7615
456.4800 142.2947
456.9621 148.5910
457.4442 154.3467
457.9264 159.4807
458.4085 163.9240
458.8906 166.0140
459.3727 162.9756
459.8548 157.0022
460.3369 151.3869
460.8191 146.3358
461.3012 142.8546
461.7833 141.6512
462.2654 142.6006
462.7475 145.4283
463.2296 151.2748
463.7118 157.9685
464.1939 164.4710
464.6760 170.7518
465.1581 176.8115
465.6402 182.6009
466.1223 188.1232
466.6045 193.3103
467.0866 200.3142
467.5687 204.2720
468.0508 204.7180
468.5329 201.9939
469.0150 196.5836
469.4972 187.1366
469.9793 177.2266
470.4614 168.1384
470.9435 159.9141
471.4256 150.0752
471.9077 137.6281
472.3899 125.4737
472.8720 116.6173
473.3541 111.2023
473.8362 106.0431
474.3183 100.6719
474.8004 95.00528
475.2826 88.97990
475.7647 82.62288
476.2468 76.32809
476.7289 70.21953
477.2110 64.29474
477.6931 58.63498
478.1753 53.21829
478.6574 48.30771
479.1395 44.29106
479.6216 40.88615
480.1037 37.62088
480.5858 34.17836
481.0680 31.11810
481.5501 29.12311
482.0322 27.78191
482.5143 26.28099
482.9964 23.73547
483.4786 21.38457
483.9607 20.08902
484.4428 20.04585
484.9249 19.49081
485.4070 17.42282
485.8892 15.06392
486.3713 13.31511
486.8534 12.50935
487.3355 11.87334
487.8176 11.54564
488.2997 11.35167
488.7819 10.87869
489.2640 9.924667
489.7461 9.085831
490.2282 8.585724
490.7103 8.417587
491.1924 8.241272
491.6746 8.068314
492.1567 7.830109
492.6388 7.247879
493.1209 6.419876
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