#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:36:47 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1191 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000605.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_1000605
loop_
_publ_author_name
'Bindi, L.'
'Bonazzi, P.'
'Dei, L.'
'Zoppi, A.'
_publ_section_title
;
 Does the bazhenovite structure really contain a thiosulfate group? A
 structural and spectroscopic study of a sample from the type locality
 Sample: Chelyabinsk coal basin, South Urals, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1556
_journal_page_last               1562
_journal_paper_doi               10.2138/am.2005.1781
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        R130224
_chemical_formula_sum            'Ca2 H9.2 O8 S2.19'
_chemical_name_mineral           Bazhenovite
_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                 119.33
_cell_angle_gamma                90
_cell_length_a                   8.391
_cell_length_b                   17.346
_cell_length_c                   8.221
_cell_volume                     1043.184
_exptl_crystal_density_diffrn    1.832
_cod_original_formula_sum        'Ca2 O8 S2.19 H9.2'
_cod_database_code               9003813
_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            R130224.rod
_rod_data_source.block           3500000
_rod_database.code               1000605
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 9003813 COD http://www.crystallography.net/cod/9003813.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
135.0722 0.0000000E+00
135.5543 0.1104580
136.0364 8.8196002E-02
136.5185 0.1508180
137.0006 0.7211300
137.4828 1.593414
137.9649 2.800430
138.4470 3.931168
138.9291 4.783859
139.4112 5.605988
139.8933 6.667908
140.3755 8.014389
140.8576 9.599686
141.3397 11.33987
141.8218 13.21906
142.3039 15.44011
142.7860 18.20021
143.2681 21.37769
143.7503 24.53511
144.2324 27.30626
144.7145 30.37735
145.1966 34.45728
145.6787 39.53523
146.1608 44.71281
146.6430 49.29282
147.1251 53.26013
147.6072 56.85703
148.0893 60.07532
148.5714 63.06279
149.0535 65.95093
149.5357 68.78455
150.0178 71.31022
150.4999 73.17778
150.9820 74.47528
151.4641 74.69713
151.9462 73.88736
152.4284 72.20867
152.9105 69.74016
153.3926 66.53447
153.8747 62.64497
154.3568 58.20605
154.8389 52.97237
155.3211 47.36958
155.8032 41.12207
156.2853 34.65549
156.7674 28.35865
157.2495 22.36742
157.7316 16.78887
158.2138 12.17169
158.6959 8.657280
159.1780 5.741409
159.6601 3.378380
160.1422 1.514709
160.6243 0.2237850
161.1065 0.3326870
161.5886 0.2956310
162.0707 5.1730000E-03
162.5528 0.5422060
163.0349 1.227432
163.5170 1.995583
163.9991 2.627602
164.4813 3.074333
164.9634 3.309746
165.4455 3.413300
165.9276 3.600365
166.4097 4.078529
166.8918 4.577888
167.3740 4.763687
167.8561 4.576691
168.3382 4.402397
168.8203 4.491890
169.3024 4.722664
169.7845 4.959473
170.2667 5.153587
170.7488 5.322639
171.2309 5.527443
171.7130 5.848488
172.1951 6.044617
172.6772 5.930634
173.1594 5.672089
173.6415 5.515099
174.1236 5.642342
174.6057 5.986267
175.0878 6.140007
175.5699 6.083076
176.0521 5.820526
176.5342 5.173676
177.0163 4.338135
177.4984 3.649071
177.9805 3.359322
178.4626 3.471405
178.9448 3.574112
179.4269 3.768211
179.9090 3.855621
180.3911 3.721184
180.8732 3.434860
181.3553 3.131828
181.8375 2.939774
182.3196 2.877708
182.8017 2.764587
183.2838 2.478287
183.7659 2.252342
184.2480 2.332497
184.7301 2.640015
185.2123 2.803841
185.6944 2.430817
186.1765 1.419189
186.6586 0.6884080
187.1407 0.4520420
187.6228 0.3390880
188.1050 7.4744999E-02
188.5871 0.3664860
189.0692 0.8370510
189.5513 1.194267
190.0334 1.437561
190.5155 1.682663
190.9977 2.040718
191.4798 2.359528
191.9619 2.448357
192.4440 2.265152
192.9261 1.854424
193.4082 1.451782
193.8904 1.040916
194.3725 0.5598600
194.8546 1.0155000E-02
195.3367 0.6227720
195.8188 1.363068
196.3009 2.204201
196.7831 3.180832
197.2652 4.277336
197.7473 5.506447
198.2294 6.920860
198.7115 8.728783
199.1936 10.79485
199.6758 12.53909
200.1579 13.94781
200.6400 14.98978
201.1221 15.58708
201.6042 15.84496
202.0863 16.00670
202.5685 16.14308
203.0506 16.27687
203.5327 16.76981
204.0148 17.89037
204.4969 19.12792
204.9790 20.27421
205.4612 21.36681
205.9433 22.54007
206.4254 23.92898
206.9075 25.54955
207.3896 27.06813
207.8717 28.09438
208.3539 29.37771
208.8360 31.23389
209.3181 33.57529
209.8002 36.09101
210.2823 38.46031
210.7644 40.57848
211.2466 43.40549
211.7287 47.17654
212.2108 51.33900
212.6929 55.98744
213.1750 60.91177
213.6571 65.68771
214.1393 69.91261
214.6214 73.52702
215.1035 76.95198
215.5856 79.68554
216.0677 82.71758
216.5498 86.99332
217.0320 92.22092
217.5141 97.42915
217.9962 102.2250
218.4783 106.8664
218.9604 105.6231
219.4425 95.97454
219.9247 83.32821
220.4068 69.44785
220.8889 55.01834
221.3710 41.96883
221.8531 31.97870
222.3352 25.43243
222.8174 20.13070
223.2995 16.43547
223.7816 13.68123
224.2637 11.56963
224.7458 10.04117
225.2279 8.830948
225.7100 7.717880
226.1922 6.754646
226.6743 6.145622
227.1564 6.149132
227.6385 6.365067
228.1206 6.425400
228.6027 6.310684
229.0849 6.238914
229.5670 6.343582
230.0491 6.580750
230.5312 6.891693
231.0133 7.423874
231.4954 7.943306
231.9776 8.090172
232.4597 7.797256
232.9418 7.610947
233.4239 8.079918
233.9060 8.850471
234.3881 9.361580
234.8703 9.303436
235.3524 9.058968
235.8345 9.184921
236.3166 9.773804
236.7987 10.37807
237.2808 10.78469
237.7630 11.07291
238.2451 11.30746
238.7272 11.48701
239.2093 11.64562
239.6914 11.83597
240.1735 12.06011
240.6557 12.31534
241.1378 12.58176
241.6199 12.88447
242.1020 13.30385
242.5841 13.91219
243.0662 14.50329
243.5484 14.64917
244.0305 14.11694
244.5126 13.73795
244.9947 14.04233
245.4768 14.45499
245.9589 14.42567
246.4410 13.72685
246.9232 12.69256
247.4053 11.91182
247.8874 11.56276
248.3695 11.07300
248.8516 10.27785
249.3337 9.348732
249.8159 8.390015
250.2980 7.450912
250.7801 6.595932
251.2622 5.915459
251.7443 5.480011
252.2264 5.080711
252.7086 4.662361
253.1907 4.290291
253.6728 4.004639
254.1549 3.814011
254.6370 3.684608
255.1191 3.553047
255.6013 3.349556
256.0834 3.305099
256.5655 3.608589
257.0476 3.905853
257.5297 3.857536
258.0118 3.457253
258.4940 3.072090
258.9761 3.268845
259.4582 4.519478
259.9403 5.133957
260.4224 4.849762
260.9045 4.281944
261.3867 3.691635
261.8688 3.168465
262.3509 2.779388
262.8330 2.611557
263.3151 2.733910
263.7972 2.840504
264.2794 2.930813
264.7615 3.009205
265.2436 3.109119
265.7257 3.212997
266.2078 3.249241
266.6899 3.139305
267.1721 2.856060
267.6542 2.589535
268.1363 2.211487
268.6184 1.956272
269.1005 2.062820
269.5826 2.435753
270.0648 2.718235
270.5469 2.584385
271.0290 2.010933
271.5111 1.761490
271.9932 2.152092
272.4753 2.483540
272.9575 2.370399
273.4396 1.937099
273.9217 1.581940
274.4038 1.599194
274.8859 1.940830
275.3680 2.003090
275.8501 1.621090
276.3322 1.211960
276.8144 0.8608590
277.2965 0.5856440
277.7786 0.4274100
278.2607 0.4233590
278.7428 0.5309790
279.2249 0.5670550
279.7071 0.4831890
280.1892 0.4009900
280.6713 0.3688320
281.1534 0.3565560
281.6355 0.2901080
282.1176 0.1241040
282.5998 7.0014998E-02
283.0819 8.8317998E-02
283.5640 0.1543080
284.0461 0.3679920
284.5282 0.5610120
285.0103 0.6769640
285.4925 0.5548480
285.9746 0.1082230
286.4567 0.3866810
286.9388 0.4081540
287.4209 0.2089390
287.9030 0.6916920
288.3852 0.8478090
288.8673 0.8349990
289.3494 0.8512540
289.8315 0.9426570
290.3136 0.9979590
290.7957 0.8064730
291.2779 0.3030050
291.7600 0.1370540
292.2421 0.7220230
292.7242 1.473228
293.2063 1.810574
293.6884 1.661560
294.1706 1.313316
294.6527 0.9723130
295.1348 0.6487160
295.6169 0.4572330
296.0990 0.4483800
296.5811 0.5466580
297.0633 0.7541920
297.5454 1.049915
298.0275 1.255993
298.5096 1.205482
298.9917 0.9404070
299.4738 0.8089260
299.9560 0.9341280
300.4381 1.086361
300.9202 1.186878
301.4023 1.217201
301.8844 1.071438
302.3665 0.6053010
302.8487 8.9149997E-03
303.3308 0.2570300
303.8129 5.4600000E-02
304.2950 0.3714710
304.7771 0.3752590
305.2592 0.1916620
305.7414 0.1671300
306.2235 0.4700390
306.7056 0.9301720
307.1877 1.245159
307.6698 1.449844
308.1519 1.460369
308.6341 1.056549
309.1162 0.4915890
309.5983 0.2322650
310.0804 0.4227450
310.5625 0.7581560
311.0446 0.8527370
311.5268 0.7079660
312.0089 0.5962370
312.4910 0.6289020
312.9731 0.6955530
313.4552 0.6437300
313.9373 0.4470750
314.4195 0.2512890
314.9016 0.1910060
315.3837 0.2645530
315.8658 0.3650440
316.3479 0.4835780
316.8300 0.6095580
317.3121 0.7707750
317.7943 0.9681700
318.2764 1.150715
318.7585 1.273418
319.2406 1.323254
319.7227 1.334152
320.2048 1.282749
320.6870 1.264774
321.1691 1.363548
321.6512 1.521278
322.1333 1.581688
322.6154 1.461670
323.0975 1.236599
323.5797 1.068233
324.0618 0.9014780
324.5439 0.8695220
325.0260 1.090355
325.5081 1.435028
325.9902 1.731789
326.4724 1.959068
326.9545 2.109913
327.4366 2.106007
327.9187 1.899357
328.4008 1.752327
328.8829 1.752857
329.3651 1.834370
329.8472 1.907082
330.3293 1.938023
330.8114 1.960426
331.2935 2.032829
331.7756 2.171101
332.2578 2.268204
332.7399 2.278687
333.2220 2.272541
333.7041 2.330532
334.1862 2.442924
334.6683 2.496132
335.1505 2.385311
335.6326 2.136852
336.1147 1.986855
336.5968 2.025761
337.0789 2.061680
337.5610 1.976414
338.0432 1.829865
338.5253 1.772476
339.0074 1.881836
339.4895 2.072796
339.9716 2.132229
340.4537 2.023773
340.9359 1.886787
341.4180 1.670418
341.9001 1.468349
342.3822 1.454082
342.8643 1.676483
343.3464 1.938282
343.8286 1.953800
344.3107 1.587257
344.7928 1.323483
345.2749 1.164516
345.7570 1.128510
346.2391 1.309383
346.7213 1.674980
347.2034 2.035805
347.6855 2.234528
348.1676 2.266361
348.6497 2.123032
349.1318 1.637585
349.6140 1.172806
350.0961 0.8448790
350.5782 0.6650430
351.0603 0.6784930
351.5424 0.9427600
352.0245 1.349274
352.5067 1.425846
352.9888 0.7736430
353.4709 0.2873760
353.9530 0.1555600
354.4351 0.2159500
354.9172 0.2700000
355.3994 0.2503400
355.8815 0.2401770
356.3636 0.3971670
356.8457 0.9143260
357.3278 1.190975
357.8099 1.059921
358.2920 0.8391110
358.7741 0.7461170
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360.7026 0.6581500
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362.1490 0.6541290
362.6311 0.5427780
363.1132 0.3420450
363.5953 0.1620750
364.0774 6.9954000E-02
364.5595 5.3142998E-02
365.0417 6.2518999E-02
365.5238 0.1549260
366.0059 0.1901930
366.4880 5.6701999E-02
366.9701 9.4296001E-02
367.4522 7.2079003E-02
367.9344 0.1742670
368.4165 0.4743310
368.8986 0.5392070
369.3807 0.2442820
369.8628 4.9511001E-02
370.3449 2.2102000E-02
370.8271 4.8549999E-02
371.3092 9.9956997E-02
371.7913 0.1560820
372.2734 0.1805950
372.7555 0.1231920
373.2376 1.0178000E-02
373.7198 5.3761002E-02
374.2019 0.1240580
374.6840 0.2275770
375.1661 7.7473000E-02
375.6482 0.1872020
376.1303 0.3323020
376.6125 0.2172280
377.0946 1.3931000E-02
377.5767 1.0662000E-02
378.0588 0.3397640
378.5409 0.6061780
379.0230 0.5784300
379.5052 0.4769480
379.9873 0.4796300
380.4694 0.6216850
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381.9157 0.9497220
382.3979 0.8388520
382.8800 0.3529130
383.3621 5.9746001E-02
383.8442 4.4456001E-02
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385.7727 0.6500850
386.2548 0.6675910
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387.7011 0.6211740
388.1833 0.2461550
388.6654 1.4717000E-02
389.1475 2.0313000E-02
389.6296 9.8644003E-02
390.1117 0.1000560
390.5938 3.8318999E-02
391.0760 2.9433999E-02
391.5581 0.1417430
392.0402 0.2833860
392.5223 0.3162690
393.0044 0.2332840
393.4865 0.1668510
393.9687 0.1613270
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395.8971 0.6249770
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397.3435 0.2708510
397.8256 0.2661740
398.3077 0.2524570
398.7898 0.1188580
399.2719 0.1070060
399.7540 0.3382990
400.2361 0.5521580
400.7183 0.7126390
401.2004 0.6791230
401.6825 0.2348980
402.1646 5.1099999E-04
402.6467 0.2021520
403.1288 0.6146770
403.6110 1.015568
404.0931 1.343765
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405.0573 1.737007
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407.4679 1.872150
407.9500 2.067165
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409.8785 3.067959
410.3606 2.972305
410.8427 2.994240
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411.8069 3.507370
412.2891 3.895592
412.7712 4.336071
413.2533 4.749336
413.7354 5.004845
414.2175 5.036297
414.6996 5.210495
415.1818 5.707268
415.6639 6.173824
416.1460 6.461212
416.6281 6.607475
417.1102 6.703110
417.5923 6.766949
418.0745 6.859619
418.5566 7.230873
419.0387 8.031864
419.5208 8.774094
420.0029 9.207596
420.4850 9.566570
420.9672 10.11853
421.4493 10.93155
421.9314 11.68475
422.4135 11.95683
422.8956 11.77936
423.3777 11.79606
423.8599 12.12422
424.3420 12.63111
424.8241 13.32765
425.3062 14.14271
425.7883 14.78812
426.2704 14.97858
426.7526 14.98441
427.2347 15.20636
427.7168 15.65113
428.1989 16.18504
428.6810 16.83296
429.1631 17.47244
429.6453 17.84058
430.1274 17.81746
430.6095 17.78625
431.0916 17.89937
431.5737 18.14234
432.0558 18.52659
432.5380 19.05943
433.0201 19.60944
433.5022 20.05328
433.9843 20.39626
434.4664 20.54100
434.9485 20.17361
435.4307 19.86772
435.9128 20.07705
436.3949 20.69267
436.8770 21.33037
437.3591 21.79128
437.8412 22.03701
438.3234 21.91985
438.8055 21.03117
439.2876 20.29775
439.7697 19.84475
440.2518 19.55494
440.7339 19.40375
441.2160 19.33761
441.6982 19.19496
442.1803 18.77421
442.6624 18.01940
443.1445 17.39706
443.6266 17.07711
444.1087 16.72970
444.5909 16.13456
445.0730 15.46718
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