#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:53:21 +0300 (Thu, 07 Jun 2018) $
#$Revision: 991 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000448.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_1000448
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of synthetic burkeite Na4SO4(CO3)t(SO4)1-t Sample A
 Note sign of y-coordinate for O3 and O5 altered to reproduce reported
 bond lengths Locality: synthetic
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              203
_journal_page_last               221
_journal_volume                  1988
_journal_year                    1988
_chemical_compound_source        R060112
_chemical_formula_sum            'C0.61 Na3 O3.5 S0.89'
_chemical_name_mineral           Burkeite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  'P 2ac 2ac -1ac'
_symmetry_space_group_name_H-M   'P m n m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.170
_cell_length_b                   9.217
_cell_length_c                   7.058
_cell_volume                     336.327
_exptl_crystal_density_diffrn    6.353
_cod_original_sg_symbol_H-M      'P m n m'
_cod_original_formula_sum        'Na3 C.61 S.89 O3.5'
_cod_database_code               9009345
_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            R060112.rod
_rod_data_source.block           3500000
_rod_database.code               1000448
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 9009345 COD http://www.crystallography.net/cod/9009345.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
150.5283 0.0000000E+00
151.0105 27.56659
151.4926 34.25360
151.9747 37.77319
152.4568 42.16492
152.9389 47.61829
153.4210 52.87372
153.9032 56.63501
154.3853 59.10071
154.8674 59.33704
155.3495 56.69342
155.8316 49.98688
156.3137 43.06427
156.7959 35.59241
157.2780 28.22064
157.7601 22.26489
158.2422 18.49335
158.7243 15.74615
159.2065 13.42004
159.6886 11.31519
160.1707 9.545776
160.6528 6.736450
161.1349 3.971741
161.6170 4.278412
162.0992 12.09531
162.5813 21.19528
163.0634 27.25259
163.5455 26.49396
164.0276 26.42224
164.5097 30.90045
164.9919 39.06628
165.4740 47.52576
165.9561 55.49316
166.4382 62.46176
166.9203 68.17584
167.4024 71.60135
167.8846 74.66742
168.3667 78.48846
168.8488 83.01645
169.3309 87.87585
169.8130 93.42157
170.2952 98.99728
170.7773 103.6879
171.2594 106.0406
171.7415 108.2776
172.2236 112.5781
172.7057 118.7975
173.1879 125.1797
173.6700 131.3782
174.1521 136.6821
174.6342 140.1177
175.1163 140.3054
175.5984 139.2663
176.0806 138.9800
176.5627 139.4149
177.0448 139.7621
177.5269 139.5028
178.0090 138.4568
178.4911 136.9468
178.9733 135.8468
179.4554 135.3677
179.9375 134.3055
180.4196 133.7411
180.9017 135.0184
181.3838 137.9766
181.8660 142.7347
182.3481 146.7810
182.8302 147.4362
183.3123 144.5536
183.7944 143.3917
184.2766 144.1568
184.7587 144.2411
185.2408 140.9119
185.7229 135.1276
186.2050 129.7626
186.6871 126.3825
187.1693 124.0348
187.6514 121.4431
188.1335 118.2644
188.6156 114.5420
189.0977 110.7754
189.5798 106.9500
190.0620 102.8802
190.5441 97.62997
191.0262 91.90199
191.5083 89.26035
191.9904 90.26477
192.4725 92.20453
192.9547 90.28040
193.4368 81.39285
193.9189 72.69354
194.4010 66.52301
194.8831 62.69061
195.3652 58.83067
195.8474 54.38719
196.3295 50.30098
196.8116 49.08093
197.2937 51.06535
197.7758 53.29797
198.2579 54.51610
198.7401 54.59386
199.2222 51.60425
199.7043 44.60330
200.1864 35.76331
200.6685 29.93573
201.1507 27.59839
201.6328 25.99341
202.1149 23.51527
202.5970 20.10510
203.0791 16.72823
203.5612 13.29398
204.0434 10.08203
204.5255 8.126740
205.0076 7.901215
205.4897 7.327011
205.9718 4.990723
206.4539 0.6143950
206.9361 3.497086
207.4182 7.353043
207.9003 10.73238
208.3824 11.89238
208.8645 10.85686
209.3466 10.05075
209.8288 11.64690
210.3109 16.88226
210.7930 18.97916
211.2751 16.30734
211.7572 10.33043
212.2393 6.192833
212.7215 4.135918
213.2036 3.407364
213.6857 4.106522
214.1678 7.286942
214.6499 8.609070
215.1320 6.918625
215.6142 3.113869
216.0963 1.391365
216.5784 2.644821
217.0605 4.212654
217.5426 4.440941
218.0247 3.064987
218.5069 1.414597
218.9890 0.7007830
219.4711 3.165100
219.9532 5.108444
220.4353 6.486763
220.9175 7.139839
221.3996 6.832176
221.8817 4.839172
222.3638 4.251884
222.8459 6.087929
223.3280 9.641930
223.8102 10.96704
224.2923 8.791378
224.7744 6.511784
225.2565 6.307434
225.7386 9.027302
226.2207 11.42948
226.7029 13.11862
227.1850 14.22714
227.6671 15.41655
228.1492 16.79633
228.6313 18.09678
229.1134 19.28986
229.5956 21.08228
230.0777 20.88246
230.5598 17.74277
231.0419 12.55619
231.5240 9.141874
232.0062 7.756130
232.4883 7.827745
232.9704 9.095211
233.4525 11.81446
233.9346 15.18261
234.4167 19.82149
234.8989 25.27214
235.3810 29.04958
235.8631 30.78220
236.3452 31.14636
236.8273 30.38778
237.3094 27.70963
237.7916 25.58556
238.2737 24.13883
238.7558 23.28369
239.2379 22.66149
239.7200 21.87437
240.2021 21.38296
240.6843 21.76833
241.1664 23.97607
241.6485 25.36180
242.1306 25.80236
242.6127 25.37006
243.0948 24.15728
243.5770 21.69586
244.0591 19.13482
244.5412 16.97820
245.0233 14.81545
245.5054 14.22784
245.9876 15.85749
246.4697 19.19074
246.9518 22.70108
247.4339 27.45741
247.9160 30.52734
248.3981 29.98537
248.8803 23.15772
249.3624 19.20590
249.8445 20.61394
250.3266 21.69483
250.8087 23.69011
251.2908 24.59526
251.7730 25.63759
252.2551 27.46994
252.7372 30.71630
253.2193 32.96412
253.7014 33.77322
254.1835 33.73391
254.6657 33.89766
255.1478 34.45716
255.6299 34.93288
256.1120 35.23178
256.5941 35.49393
257.0763 35.06761
257.5584 33.50473
258.0405 36.82736
258.5226 38.92488
259.0047 39.14803
259.4868 39.30606
259.9690 40.27040
260.4511 42.36737
260.9332 43.87335
261.4153 44.81665
261.8974 44.99420
262.3795 43.84942
262.8617 40.57958
263.3438 41.78251
263.8259 42.92295
264.3080 41.40516
264.7901 40.50274
265.2722 40.49190
265.7544 40.72589
266.2365 40.23107
266.7186 38.79421
267.2007 37.88974
267.6828 38.27102
268.1649 39.94017
268.6471 39.03469
269.1292 35.21259
269.6113 36.27373
270.0934 39.41557
270.5755 42.29152
271.0576 43.78783
271.5398 43.10156
272.0219 40.15051
272.5040 38.06892
272.9861 37.18806
273.4682 37.26750
273.9503 38.13804
274.4325 39.89576
274.9146 40.63786
275.3967 39.62983
275.8788 37.29433
276.3610 36.62635
276.8431 38.21025
277.3252 39.84616
277.8073 38.97692
278.2894 35.25318
278.7715 32.47501
279.2537 31.45302
279.7358 31.78551
280.2179 32.00223
280.7000 32.07091
281.1821 32.49914
281.6642 33.96426
282.1464 36.40624
282.6285 37.91557
283.1106 38.11832
283.5927 37.42908
284.0748 36.75239
284.5569 36.09271
285.0391 35.31109
285.5212 34.58496
286.0033 33.86458
286.4854 32.03780
286.9675 28.54656
287.4496 26.38618
287.9318 28.10955
288.4139 27.71577
288.8960 26.74234
289.3781 25.94114
289.8602 25.36681
290.3423 25.33417
290.8245 26.14266
291.3066 27.02695
291.7887 26.44680
292.2708 24.58592
292.7529 23.55328
293.2350 23.78852
293.7172 23.21942
294.1993 23.19133
294.6814 23.82952
295.1635 24.62720
295.6456 25.55118
296.1277 26.33598
296.6099 25.75554
297.0920 21.94092
297.5741 26.43147
298.0562 28.86308
298.5383 28.75666
299.0204 27.76096
299.5026 26.98423
299.9847 26.51032
300.4668 26.58305
300.9489 27.73970
301.4311 29.32024
301.9132 30.70653
302.3953 31.93550
302.8774 32.20022
303.3595 29.92088
303.8416 26.49216
304.3238 24.35891
304.8059 24.99618
305.2880 26.58323
305.7701 27.20096
306.2522 26.99915
306.7343 26.78749
307.2165 27.16069
307.6986 27.88122
308.1807 28.59491
308.6628 29.06798
309.1449 29.67345
309.6270 29.79520
310.1092 26.91700
310.5913 31.14581
311.0734 33.65986
311.5555 34.54604
312.0376 28.92264
312.5197 31.69899
313.0019 31.10754
313.4840 30.37693
313.9661 34.33234
314.4482 29.64782
314.9303 33.52251
315.4124 33.96954
315.8946 35.99271
316.3767 34.63442
316.8588 34.32131
317.3409 35.32825
317.8230 37.85888
318.3051 38.95944
318.7873 35.94181
319.2694 32.99603
319.7515 32.09129
320.2336 33.50620
320.7157 34.85815
321.1978 34.96111
321.6800 34.83810
322.1621 35.39367
322.6442 38.05289
323.1263 40.09371
323.6084 40.38272
324.0905 39.06941
324.5727 38.59828
325.0548 39.99896
325.5369 41.82182
326.0190 43.23210
326.5012 44.49818
326.9833 45.17770
327.4654 44.86198
327.9475 43.74277
328.4296 42.90200
328.9117 42.21892
329.3939 42.23150
329.8760 43.32451
330.3581 46.26878
330.8402 48.00415
331.3223 47.79419
331.8044 46.58888
332.2866 46.24203
332.7687 47.40603
333.2508 48.43511
333.7329 48.83898
334.2150 48.38787
334.6971 47.47196
335.1793 46.05790
335.6614 44.38474
336.1435 42.60050
336.6256 40.40461
337.1077 39.08070
337.5898 39.32572
338.0720 41.02718
338.5541 41.24135
339.0362 39.70355
339.5183 37.61902
340.0004 36.23137
340.4825 35.85410
340.9647 34.57745
341.4468 31.46194
341.9289 27.56408
342.4110 26.98298
342.8931 30.15340
343.3752 33.58171
343.8574 34.22389
344.3395 32.35448
344.8216 32.26449
345.3037 34.69994
345.7858 38.09255
346.2679 39.80558
346.7501 39.91452
347.2322 39.77897
347.7143 39.99561
348.1964 40.56996
348.6785 41.75414
349.1607 43.73487
349.6428 45.40209
350.1249 45.64013
350.6070 44.63190
351.0891 42.94255
351.5713 40.36794
352.0534 37.32582
352.5355 34.22052
353.0176 31.13046
353.4997 28.96891
353.9818 29.86261
354.4640 31.94016
354.9461 32.32099
355.4282 29.34810
355.9103 25.31244
356.3924 21.55181
356.8745 18.24800
357.3567 16.23743
357.8388 18.08432
358.3209 20.32579
358.8030 19.37088
359.2851 12.96527
359.7672 7.757522
360.2494 8.579017
360.7315 12.98092
361.2136 16.40235
361.6957 16.02950
362.1778 15.03167
362.6599 15.13987
363.1421 16.63077
363.6242 18.01951
364.1063 19.37742
364.5884 20.14367
365.0705 19.72928
365.5526 15.02989
366.0348 12.19043
366.5169 13.74593
366.9990 19.36116
367.4811 23.21065
367.9632 23.96895
368.4453 23.49882
368.9275 22.77356
369.4096 20.17992
369.8917 18.97130
370.3738 20.47772
370.8559 23.46515
371.3380 24.23343
371.8202 21.28181
372.3023 18.20212
372.7844 16.34763
373.2665 15.93517
373.7487 15.96033
374.2308 16.84030
374.7129 17.69008
375.1950 17.31288
375.6771 15.37914
376.1592 13.41349
376.6414 11.82287
377.1235 10.54063
377.6056 8.813588
378.0877 6.567065
378.5698 4.425383
379.0519 2.979847
379.5341 2.242884
380.0162 1.597818
380.4983 1.008521
380.9804 0.4361500
381.4625 0.4843130
381.9446 1.751995
382.4268 2.537367
382.9089 1.734267
383.3910 1.6665000E-02
383.8731 0.4891590
384.3552 0.7242670
384.8373 2.244574
385.3195 2.104489
385.8016 0.9041380
386.2837 0.3334260
386.7658 2.287783
387.2479 4.748248
387.7300 4.808065
388.2122 2.542461
388.6943 6.9679998E-02
389.1764 1.337773
389.6585 1.927957
390.1406 1.828989
390.6227 0.4136380
391.1049 0.7282570
391.5870 3.0455001E-02
392.0691 1.873151
392.5512 3.082654
393.0333 2.244992
393.5154 0.7725250
393.9976 0.5856690
394.4797 1.870742
394.9618 2.566983
395.4439 2.011844
395.9260 0.8735840
396.4081 8.3972998E-02
396.8903 1.7317001E-02
397.3724 0.1067370
397.8545 0.3149600
398.3366 0.6371890
398.8188 0.4904800
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399.7830 2.482579
400.2651 2.703997
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402.1936 1.782075
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426.7816 1.379998
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429.6743 8.261639
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431.6027 9.384841
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432.5670 5.847686
433.0491 9.253618
433.5312 13.50627
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437.3881 31.95126
437.8702 38.13073
438.3524 45.16055
438.8345 48.94764
439.3166 48.50101
439.7987 48.31336
440.2808 52.43373
440.7629 59.17883
441.2451 65.74679
441.7272 71.06783
442.2093 75.68153
442.6914 79.07432
443.1735 81.67616
443.6556 85.74706
444.1378 93.64931
444.6199 102.1258
445.1020 108.9889
445.5841 112.9905
446.0662 117.9382
446.5483 125.0169
447.0305 133.1236
447.5126 140.5934
447.9947 146.9118
448.4768 153.0338
448.9590 159.0483
449.4411 164.9534
449.9232 171.3565
450.4053 179.0373
450.8874 186.0389
451.3695 190.9402
451.8517 193.7048
452.3338 194.3854
452.8159 192.9730
453.2980 189.4898
453.7801 183.4772
454.2622 174.8211
454.7444 165.1489
455.2265 154.7068
455.7086 143.8083
456.1907 134.3868
456.6728 126.5389
457.1549 119.1615
457.6371 111.5839
458.1192 103.9000
458.6013 95.87139
459.0834 87.29363
459.5655 78.71716
460.0476 70.11083
460.5298 61.89758
461.0119 55.66584
461.4940 53.83986
461.9761 53.20500
462.4582 50.69003
462.9403 45.80320
463.4225 41.93118
463.9046 41.88569
464.3867 43.07973
464.8688 43.05617
465.3509 40.37609
465.8330 37.75674
466.3152 35.42281
466.7973 33.38706
467.2794 31.83809
467.7615 29.23240
468.2436 28.83553
468.7257 32.54666
469.2079 41.75890
469.6900 47.80543
470.1721 49.29536
470.6542 48.86551
471.1363 49.36318
471.6184 51.06467
472.1006 52.62902
472.5827 53.83926
473.0648 54.62382
473.5469 55.33653
474.0291 56.05288
474.5112 56.08357
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1301.824 0.0000000E+00
