#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:22:55 +0300 (Thu, 24 May 2018) $
#$Revision: 694 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100024.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100024
loop_
_publ_author_name
'Hawthorne, F. C.'
'Ferguson, R. B.'
_publ_section_title
;
 Refinement of the crystal structure of krohnkite Locality: Chuquicamata,
 Chile
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1753
_journal_page_last               1755
_journal_paper_doi               10.1107/S0567740875006048
_journal_volume                  31
_journal_year                    1975
_chemical_compound_source        R060111
_chemical_formula_sum            'Cu H4 Na2 O10 S2'
_chemical_name_mineral           Krohnkite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.32
_cell_angle_gamma                90
_cell_length_a                   5.807
_cell_length_b                   12.656
_cell_length_c                   5.517
_cell_volume                     384.912
_exptl_crystal_density_diffrn    2.914
_cod_original_cell_volume        384.913
_cod_original_formula_sum        'Na2 Cu S2 O10 H4'
_cod_database_code               9007608
_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            R060111.rod
_rod_data_source.block           3500000
_rod_database.code               2100024
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 9007608 COD http://www.crystallography.net/cod/9007608.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
144.7429 0.0000000E+00
145.2250 0.3511660
145.7072 2.993683
146.1893 6.490662
146.6714 10.76343
147.1535 14.96095
147.6356 18.69994
148.1178 21.77023
148.5999 25.34785
149.0820 30.79915
149.5641 36.07794
150.0462 38.79916
150.5283 37.33710
151.0105 34.85574
151.4926 29.34233
151.9747 22.27675
152.4568 16.68149
152.9389 12.90102
153.4210 10.53363
153.9032 8.967422
154.3853 8.342087
154.8674 8.814835
155.3495 9.812576
155.8316 11.35966
156.3137 13.51100
156.7959 16.52254
157.2780 19.98793
157.7601 23.21651
158.2422 26.69038
158.7243 29.43294
159.2065 31.03569
159.6886 31.47444
160.1707 30.76527
160.6528 28.51495
161.1349 25.08902
161.6170 21.43983
162.0992 17.82059
162.5813 14.14714
163.0634 10.27892
163.5455 5.440994
164.0276 1.404404
164.5097 0.7975920
164.9919 1.328094
165.4740 1.108978
165.9561 0.1315770
166.4382 2.134140
166.9203 4.260529
167.4024 6.727615
167.8846 9.479324
168.3667 12.20596
168.8488 14.38655
169.3309 15.96141
169.8130 16.56860
170.2952 16.80090
170.7773 17.31404
171.2594 18.65997
171.7415 20.21143
172.2236 21.46849
172.7057 22.46152
173.1879 23.48825
173.6700 24.69839
174.1521 26.10156
174.6342 27.70691
175.1163 29.86301
175.5984 32.06488
176.0806 33.63734
176.5627 34.58394
177.0448 35.33701
177.5269 36.43883
178.0090 37.65227
178.4911 38.42947
178.9733 38.49728
179.4554 38.00336
179.9375 37.16991
180.4196 36.02052
180.9017 34.48320
181.3838 32.45509
181.8660 29.98859
182.3481 27.15868
182.8302 23.86671
183.3123 20.27611
183.7944 16.70312
184.2766 13.09006
184.7587 9.663788
185.2408 6.590851
185.7229 3.894608
186.2050 1.522186
186.6871 0.6245420
187.1693 2.484100
187.6514 3.569168
188.1335 3.784058
188.6156 3.594528
189.0977 3.589417
189.5798 3.752853
190.0620 3.955002
190.5441 4.267639
191.0262 4.610916
191.5083 4.397125
191.9904 3.506332
192.4725 2.289154
192.9547 1.342316
193.4368 0.6725010
193.9189 1.3641000E-02
194.4010 0.7046360
194.8831 1.494247
195.3652 2.611786
195.8474 4.122467
196.3295 5.891922
196.8116 7.670914
197.2937 9.449524
197.7758 11.28419
198.2579 13.10408
198.7401 14.90065
199.2222 17.14619
199.7043 19.94989
200.1864 23.09190
200.6685 26.18520
201.1507 29.25955
201.6328 32.06647
202.1149 34.31551
202.5970 36.09207
203.0791 38.18925
203.5612 40.69807
204.0434 43.52246
204.5255 46.37817
205.0076 49.22723
205.4897 52.23294
205.9718 55.59842
206.4539 59.43274
206.9361 62.97353
207.4182 66.14105
207.9003 68.97456
208.3824 71.64951
208.8645 74.13954
209.3466 76.55846
209.8288 79.05933
210.3109 81.74670
210.7930 84.06538
211.2751 85.95828
211.7572 87.44803
212.2393 88.66960
212.7215 89.64142
213.2036 90.28534
213.6857 90.51598
214.1678 90.25139
214.6499 89.83443
215.1320 89.28954
215.6142 88.60344
216.0963 87.80688
216.5784 87.05807
217.0605 85.91803
217.5426 84.03964
218.0247 81.24277
218.5069 78.30405
218.9890 75.22878
219.4711 72.06384
219.9532 69.00797
220.4353 66.16574
220.9175 63.21609
221.3996 59.81892
221.8817 55.67635
222.3638 51.92552
222.8459 48.79819
223.3280 46.17494
223.8102 43.59093
224.2923 40.89604
224.7744 38.32155
225.2565 36.06795
225.7386 34.30457
226.2207 32.47461
226.7029 30.60482
227.1850 28.64130
227.6671 26.36402
228.1492 23.49427
228.6313 20.70962
229.1134 18.46236
229.5956 16.97401
230.0777 15.45507
230.5598 13.67442
231.0419 11.78743
231.5240 10.57468
232.0062 10.44468
232.4883 10.43513
232.9704 9.898376
233.4525 8.354118
233.9346 7.373444
234.4167 7.313438
234.8989 7.940681
235.3810 8.129326
235.8631 7.566795
236.3452 6.970627
236.8273 6.724495
237.3094 6.862877
237.7916 7.280426
238.2737 8.053871
238.7558 9.105392
239.2379 10.10880
239.7200 10.98251
240.2021 11.91641
240.6843 13.02611
241.1664 14.38440
241.6485 15.75223
242.1306 17.06212
242.6127 18.36544
243.0948 19.81823
243.5770 21.28488
244.0591 23.05341
244.5412 25.24052
245.0233 28.07893
245.5054 30.88070
245.9876 33.66917
246.4697 36.47871
246.9518 39.41588
247.4339 42.49376
247.9160 45.66631
248.3981 48.87572
248.8803 52.14629
249.3624 55.47093
249.8445 58.89847
250.3266 62.43799
250.8087 66.01698
251.2908 69.40179
251.7730 73.10192
252.2551 77.38831
252.7372 82.66210
253.2193 87.48403
253.7014 91.58790
254.1835 95.31268
254.6657 99.41504
255.1478 104.0784
255.6299 108.8002
256.1120 113.4240
256.5941 117.8851
257.0763 122.3351
257.5584 126.7519
258.0405 131.2226
258.5226 135.9077
259.0047 141.0410
259.4868 145.9932
259.9690 150.4140
260.4511 154.1235
260.9332 158.2170
261.4153 163.1800
261.8974 168.2051
262.3795 171.7440
262.8617 173.4066
263.3438 174.4837
263.8259 175.4730
264.3080 176.4927
264.7901 176.6060
265.2722 175.9258
265.7544 174.3260
266.2365 171.5379
266.7186 167.3544
267.2007 162.5835
267.6828 157.4273
268.1649 151.7951
268.6471 146.0007
269.1292 139.8825
269.6113 133.7565
270.0934 127.9956
270.5755 122.5655
271.0576 117.3622
271.5398 112.2685
272.0219 107.2491
272.5040 102.8785
272.9861 99.32618
273.4682 96.22565
273.9503 93.08561
274.4325 89.81355
274.9146 87.12067
275.3967 85.24235
275.8788 84.09473
276.3610 83.28158
276.8431 82.88531
277.3252 82.56641
277.8073 81.83579
278.2894 80.60152
278.7715 80.07314
279.2537 80.63286
279.7358 82.06632
280.2179 83.49268
280.7000 84.95087
281.1821 86.25633
281.6642 87.07889
282.1464 87.41290
282.6285 88.27704
283.1106 89.96241
283.5927 92.17788
284.0748 94.14487
284.5569 95.84467
285.0391 97.49107
285.5212 99.21770
286.0033 101.0255
286.4854 102.9950
286.9675 105.2464
287.4496 107.4849
287.9318 108.9847
288.4139 109.7421
288.8960 110.5043
289.3781 111.9437
289.8602 113.8679
290.3423 115.2119
290.8245 115.7876
291.3066 116.0095
291.7887 116.5595
292.2708 117.4022
292.7529 118.1359
293.2350 118.5896
293.7172 118.7603
294.1993 118.6270
294.6814 118.1866
295.1635 117.4741
295.6456 116.4848
296.1277 115.2463
296.6099 113.8796
297.0920 112.5852
297.5741 111.1925
298.0562 109.4074
298.5383 107.2448
299.0204 104.6785
299.5026 101.6864
299.9847 98.28979
300.4668 94.41928
300.9489 89.97315
301.4311 85.14538
301.9132 80.23815
302.3953 75.21607
302.8774 70.27383
303.3595 65.46600
303.8416 60.82493
304.3238 56.26447
304.8059 51.78342
305.2880 47.47134
305.7701 43.52803
306.2522 39.90063
306.7343 36.51709
307.2165 33.26564
307.6986 30.20501
308.1807 27.39321
308.6628 24.77623
309.1449 22.45518
309.6270 20.57460
310.1092 19.03255
310.5913 17.56847
311.0734 16.05584
311.5555 14.54014
312.0376 13.05122
312.5197 11.53132
313.0019 10.20143
313.4840 9.275330
313.9661 8.606384
314.4482 7.884605
314.9303 6.939072
315.4124 5.927429
315.8946 4.905838
316.3767 3.836815
316.8588 2.967987
317.3409 2.610382
317.8230 2.450073
318.3051 2.075409
318.7873 0.9825820
319.2694 2.5177000E-02
319.7515 0.6005170
320.2336 0.7038270
320.7157 0.6737980
321.1978 0.3167040
321.6800 1.1980000E-03
322.1621 5.2689001E-02
322.6442 0.9644320
323.1263 1.822609
323.6084 2.471420
324.0905 2.904518
324.5727 3.100815
325.0548 2.757751
325.5369 2.364952
326.0190 2.218323
326.5012 2.574295
326.9833 2.904030
327.4654 3.249695
327.9475 3.560547
328.4296 3.625549
328.9117 3.200882
329.3939 2.745018
329.8760 2.445061
330.3581 2.413727
330.8402 2.332352
331.3223 2.178551
331.8044 1.982521
332.2866 1.810974
332.7687 1.727219
333.2508 1.578850
333.7329 1.289894
334.2150 0.8068470
334.6971 0.4573140
335.1793 0.3330150
335.6614 0.2489320
336.1435 5.1879998E-02
336.6256 0.6607210
337.1077 1.248123
337.5898 1.664017
338.0720 1.937202
338.5541 2.581123
339.0362 3.753014
339.5183 4.962784
340.0004 5.645050
340.4825 5.688583
340.9647 6.077629
341.4468 7.090744
341.9289 8.500381
342.4110 9.517113
342.8931 10.06141
343.3752 10.67333
343.8574 11.84316
344.3395 13.52785
344.8216 14.87749
345.3037 15.74360
345.7858 16.36665
346.2679 17.09736
346.7501 17.94281
347.2322 18.91963
347.7143 20.13557
348.1964 21.50272
348.6785 22.75642
349.1607 23.90026
349.6428 24.94438
350.1249 25.94773
350.6070 26.88251
351.0891 27.67919
351.5713 28.26997
352.0534 28.71519
352.5355 29.08398
353.0176 29.37412
353.4997 29.65344
353.9818 29.98419
354.4640 30.33490
354.9461 30.68713
355.4282 31.17661
355.9103 31.47740
356.3924 31.16721
356.8745 30.37363
357.3567 29.60964
357.8388 29.18983
358.3209 28.90789
358.8030 28.62185
359.2851 28.37521
359.7672 27.93285
360.2494 26.98495
360.7315 25.76417
361.2136 24.71442
361.6957 24.25211
362.1778 23.78754
362.6599 22.97384
363.1421 21.73113
363.6242 20.55422
364.1063 19.73759
364.5884 18.99495
365.0705 18.03997
365.5526 16.67186
366.0348 15.23944
366.5169 13.66899
366.9990 11.99458
367.4811 10.73855
367.9632 10.42213
368.4453 10.21107
368.9275 9.626877
369.4096 8.233513
369.8917 7.054512
370.3738 6.144493
370.8559 5.456406
371.3380 4.881561
371.8202 4.494919
372.3023 4.114098
372.7844 3.647240
373.2665 3.034088
373.7487 2.592804
374.2308 2.371750
374.7129 2.268013
375.1950 2.164909
375.6771 2.088272
376.1592 1.922974
376.6414 1.554588
377.1235 0.9986190
377.6056 0.7312620
378.0877 0.8460160
378.5698 1.078575
379.0519 1.231644
379.5341 1.299606
380.0162 1.322205
380.4983 1.208725
380.9804 1.059952
381.4625 1.145119
381.9446 1.477493
382.4268 1.811890
382.9089 2.046822
383.3910 2.197456
383.8731 2.289665
384.3552 2.279877
384.8373 2.241425
385.3195 2.279556
385.8016 2.361000
386.2837 2.405640
386.7658 2.296463
387.2479 2.205063
387.7300 2.417053
388.2122 2.899490
388.6943 3.324409
389.1764 3.433914
389.6585 3.351357
390.1406 3.197136
390.6227 2.891960
391.1049 2.678955
391.5870 2.757690
392.0691 3.083122
392.5512 3.474487
393.0333 3.887894
393.5154 4.291176
393.9976 4.684669
394.4797 5.073608
394.9618 5.410927
395.4439 5.548431
395.9260 5.663986
396.4081 5.993813
396.8903 6.856255
397.3724 7.683670
397.8545 8.369270
398.3366 8.908318
398.8188 9.222717
399.3009 8.883873
399.7830 8.605858
400.2651 8.850021
400.7472 10.05514
401.2293 11.10828
401.7115 11.83334
402.1936 12.38567
402.6757 13.25506
403.1578 14.58149
403.6399 15.98909
404.1220 17.30487
404.6042 18.51093
405.0863 19.77209
405.5684 21.07923
406.0505 22.43109
406.5326 23.77785
407.0147 25.09943
407.4969 26.63995
407.9790 28.57529
408.4611 30.76786
408.9432 32.60268
409.4253 34.03637
409.9074 35.47499
410.3896 37.37589
410.8717 39.60255
411.3538 41.51818
411.8359 42.95131
412.3180 44.19093
412.8001 45.58792
413.2823 47.10603
413.7644 48.70973
414.2465 50.41098
414.7286 52.16273
415.2107 53.94250
415.6928 55.73302
416.1750 57.53423
416.6571 59.37377
417.1392 61.19941
417.6213 62.99309
418.1034 64.44568
418.5855 66.16393
419.0677 68.53129
419.5498 71.47049
420.0319 74.59636
420.5140 77.85892
420.9961 81.22479
421.4782 84.65170
421.9604 88.04176
422.4425 91.77229
422.9246 95.88202
423.4067 100.3453
423.8889 105.1908
424.3710 110.5726
424.8531 116.1379
425.3352 121.8650
425.8173 127.7493
426.2994 133.2070
426.7816 137.8923
427.2637 142.4448
427.7458 147.3153
428.2279 152.7963
428.7100 157.9650
429.1921 162.8357
429.6743 167.2953
430.1564 170.7165
430.6385 172.8951
431.1206 174.8139
431.6027 176.6511
432.0848 178.4574
432.5670 181.1557
433.0491 184.8744
433.5312 189.0032
434.0133 192.7942
434.4954 196.3753
434.9775 200.6246
435.4597 205.8071
435.9418 211.7032
436.4239 217.8590
436.9060 224.2545
437.3881 231.1060
437.8702 238.4713
438.3524 246.3889
438.8345 255.0794
439.3166 264.6644
439.7987 274.3228
440.2808 283.5012
440.7629 292.3387
441.2451 300.9578
441.7272 310.2187
442.2093 318.5378
442.6914 325.0548
443.1735 329.8425
443.6556 333.4571
444.1378 335.9620
444.6199 337.4654
445.1020 337.9515
445.5841 337.0408
446.0662 335.8801
446.5483 334.2365
447.0305 332.5186
447.5126 331.3957
447.9947 330.9381
448.4768 331.0047
448.9590 331.5198
449.4411 332.4767
449.9232 334.2003
450.4053 336.8189
450.8874 340.0314
451.3695 343.4351
451.8517 346.7838
452.3338 351.5469
452.8159 358.0716
453.2980 365.7454
453.7801 373.3513
454.2622 380.7645
454.7444 388.9788
455.2265 398.3895
455.7086 408.9561
456.1907 420.1968
456.6728 432.2785
457.1549 444.6879
457.6371 457.9273
458.1192 471.3095
458.6013 483.6182
459.0834 494.6278
459.5655 504.0822
460.0476 512.2628
460.5298 518.7189
461.0119 521.7579
461.4940 521.3703
461.9761 516.7727
462.4582 507.4667
462.9403 493.3398
463.4225 474.5250
463.9046 449.8527
464.3867 420.9381
464.8688 389.9245
465.3509 354.7667
465.8330 320.1089
466.3152 286.3994
466.7973 253.9545
467.2794 224.0421
467.7615 196.0511
468.2436 170.8469
468.7257 148.7318
469.2079 130.2212
469.6900 113.5114
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