#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:43:51 +0300 (Thu, 07 Jun 2018) $
#$Revision: 963 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000424.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_1000424
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 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            R130224.rod
_rod_data_source.block           3500000
_rod_database.code               1000424
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
176.1426 0.0000000E+00
176.6248 1.827156
177.1069 0.6215290
177.5890 0.1791760
178.0711 0.1459350
178.5532 9.8357998E-02
179.0353 2.4329999E-02
179.5175 0.1691210
179.9996 0.5398180
180.4817 1.040405
180.9638 1.604805
181.4459 2.173149
181.9280 2.902481
182.4102 4.263687
182.8923 6.098816
183.3744 7.738922
183.8565 8.403000
184.3386 8.485641
184.8207 9.133942
185.3029 10.64072
185.7850 12.52980
186.2671 14.21664
186.7492 15.67999
187.2313 16.78261
187.7134 17.07848
188.1956 16.81186
188.6777 17.18373
189.1598 18.59465
189.6419 20.50935
190.1240 21.73035
190.6061 22.24879
191.0883 22.69136
191.5704 23.60181
192.0525 24.93719
192.5346 26.07864
193.0167 26.69066
193.4988 27.07562
193.9810 27.88420
194.4631 29.00732
194.9452 30.69521
195.4273 32.58034
195.9094 34.65454
196.3915 36.64406
196.8737 38.34009
197.3558 39.95963
197.8379 42.42009
198.3200 45.79521
198.8021 49.57417
199.2842 53.39685
199.7664 57.30801
200.2485 60.94933
200.7306 64.37045
201.2127 67.50998
201.6948 69.98523
202.1769 71.71440
202.6591 73.11006
203.1412 74.46031
203.6233 75.74818
204.1054 77.18665
204.5875 78.83679
205.0696 80.68034
205.5518 82.57516
206.0339 84.51401
206.5160 86.51501
206.9981 88.47339
207.4802 90.21150
207.9623 92.59067
208.4445 95.82144
208.9266 99.90137
209.4087 104.4123
209.8908 109.2294
210.3729 114.7155
210.8550 121.2199
211.3372 128.5917
211.8193 137.1980
212.3014 147.1436
212.7835 158.3273
213.2656 171.1264
213.7477 186.4301
214.2299 202.1523
214.7120 215.3914
215.1941 225.2982
215.6762 235.4245
216.1583 246.6401
216.6404 258.8319
217.1226 273.5432
217.6047 295.8646
218.0868 314.7804
218.5689 316.8211
219.0510 298.4661
219.5331 271.2197
220.0153 234.7652
220.4974 187.3524
220.9795 148.5609
221.4616 118.9826
221.9437 96.84428
222.4258 79.97826
222.9080 69.75447
223.3901 62.08357
223.8722 56.37263
224.3543 52.70695
224.8364 49.58252
225.3185 46.98759
225.8007 44.96278
226.2828 43.60593
226.7649 43.19925
227.2470 42.90695
227.7291 42.53613
228.2112 42.07436
228.6934 41.55890
229.1755 40.93228
229.6576 40.29796
230.1397 39.76962
230.6218 39.23235
231.1039 39.01796
231.5861 39.32327
232.0682 40.28297
232.5503 40.87338
233.0324 40.97993
233.5145 40.82736
233.9966 40.49838
234.4788 40.02979
234.9609 39.75677
235.4430 39.87045
235.9251 40.47444
236.4072 40.77838
236.8893 40.62175
237.3715 40.28975
237.8536 40.13652
238.3357 40.22841
238.8178 40.36392
239.2999 40.41866
239.7820 40.31837
240.2642 40.69214
240.7463 41.78223
241.2284 43.14856
241.7105 44.24969
242.1926 45.00531
242.6747 45.57327
243.1569 45.98277
243.6390 46.23541
244.1211 46.37703
244.6032 46.51003
245.0853 46.44429
245.5674 45.94185
246.0496 44.86621
246.5317 43.59424
247.0138 42.17856
247.4959 40.61179
247.9780 39.12347
248.4601 37.83372
248.9423 36.48323
249.4244 34.75682
249.9065 32.45723
250.3886 30.12315
250.8707 27.70172
251.3528 25.17427
251.8350 23.55322
252.3171 23.30157
252.7992 23.49878
253.2813 23.15593
253.7634 21.93491
254.2455 20.86520
254.7277 20.08734
255.2098 19.59560
255.6919 19.65483
256.1740 20.69035
256.6561 21.71841
257.1382 21.64627
257.6204 19.79765
258.1025 18.52043
258.5846 18.50139
259.0667 19.66774
259.5488 20.08112
260.0309 19.46014
260.5131 18.42903
260.9952 17.46358
261.4773 16.49211
261.9594 15.78894
262.4415 15.50279
262.9236 15.58121
263.4058 15.44611
263.8879 14.95517
264.3700 14.46068
264.8521 14.28339
265.3342 14.59435
265.8163 14.67130
266.2985 14.37900
266.7806 13.75435
267.2627 12.97118
267.7448 11.94247
268.2269 10.96355
268.7090 10.26990
269.1912 9.912888
269.6733 9.586044
270.1554 9.250870
270.6375 8.921936
271.1196 8.665207
271.6017 8.501099
272.0839 8.338501
272.5660 8.112274
273.0481 7.816223
273.5302 7.523071
274.0123 7.269730
274.4944 7.017319
274.9766 6.582962
275.4587 5.901443
275.9408 5.280151
276.4229 4.950928
276.9050 4.940384
277.3871 4.885086
277.8693 4.787628
278.3514 4.640182
278.8335 4.351440
279.3156 3.881927
279.7977 3.351730
280.2798 2.756241
280.7620 2.100891
281.2441 1.670074
281.7262 1.502716
282.2083 1.513138
282.6904 1.561707
283.1725 1.647598
283.6547 1.762207
284.1368 1.989014
284.6189 2.302475
285.1010 2.251282
285.5831 1.717712
286.0652 1.100159
286.5474 1.072952
287.0295 1.628540
287.5116 2.093658
287.9937 2.091965
288.4758 1.725449
288.9579 1.526001
289.4401 1.506195
289.9222 1.575592
290.4043 1.738815
290.8864 1.958115
291.3685 1.936249
291.8506 1.341125
292.3328 0.4266970
292.8149 4.2709000E-02
293.2970 0.2159580
293.7791 0.5145720
294.2612 0.4654690
294.7433 0.1523280
295.2255 0.1144710
295.7076 0.2410430
296.1897 0.2519840
296.6718 9.0057001E-02
297.1539 0.2385710
297.6360 0.4296880
298.1182 1.3458000E-02
298.6003 0.7539670
299.0824 1.231186
299.5645 1.130676
300.0466 0.7800900
300.5287 0.6204530
301.0109 0.6367800
301.4930 0.7157440
301.9751 0.7868800
302.4572 0.8364870
302.9393 0.8211210
303.4214 0.6552430
303.9036 0.5445250
304.3857 0.7961880
304.8678 1.319931
305.3499 1.791840
305.8320 2.081528
306.3141 2.193542
306.7963 2.109344
307.2784 1.753372
307.7605 1.329926
308.2426 0.9228060
308.7247 0.5609890
309.2068 0.3188630
309.6890 0.4964290
310.1711 0.6951750
310.6532 0.4976040
311.1353 0.2432100
311.6174 0.8600310
312.0995 0.7964320
312.5817 0.3628390
313.0638 7.2555996E-02
313.5459 0.1654510
314.0280 0.3940280
314.5101 0.6559300
314.9922 0.9671480
315.4744 1.091568
315.9565 0.6510010
316.4386 7.6889001E-02
316.9207 0.1234280
317.4028 0.6300510
317.8849 1.336365
318.3671 1.532333
318.8492 1.243088
319.3313 0.9133610
319.8134 0.5506440
320.2955 0.3109130
320.7776 0.3273770
321.2598 0.9839170
321.7419 1.455109
322.2240 1.409668
322.7061 0.9740300
323.1882 0.7189640
323.6703 0.7384340
324.1525 0.9604950
324.6346 1.357727
325.1167 2.305542
325.5988 2.891296
326.0809 2.868439
326.5630 2.415833
327.0452 2.013077
327.5273 1.666458
328.0094 1.405807
328.4915 1.234970
328.9736 1.127136
329.4557 1.161133
329.9379 1.503799
330.4200 1.942810
330.9021 2.114090
331.3842 1.702515
331.8663 1.446686
332.3484 1.610901
332.8306 2.278275
333.3127 2.743225
333.7948 3.044052
334.2769 3.117386
334.7590 2.808731
335.2411 1.776871
335.7233 1.123215
336.2054 1.208878
336.6875 1.974258
337.1696 2.375366
337.6517 2.268845
338.1339 2.081482
338.6160 2.201920
339.0981 2.719406
339.5802 3.113968
340.0623 3.318542
340.5444 3.342575
341.0266 3.139297
341.5087 2.640381
341.9908 2.217224
342.4729 2.184769
342.9550 2.537399
343.4371 2.635757
343.9193 2.327179
344.4014 1.929398
344.8835 2.045929
345.3656 2.673843
345.8477 3.440643
346.3298 4.482864
346.8120 5.590668
347.2941 5.637207
347.7762 4.474411
348.2583 2.935883
348.7404 1.801895
349.2225 1.083344
349.7047 0.8408970
350.1868 1.427353
350.6689 2.354431
351.1510 2.739761
351.6331 2.586670
352.1152 2.269653
352.5974 2.057053
353.0795 1.902679
353.5616 1.727097
354.0437 1.511749
354.5258 1.267456
355.0079 0.9267880
355.4901 0.5326230
355.9722 0.2750700
356.4543 0.3899540
356.9364 0.6257170
357.4185 0.7032010
357.9006 0.4782260
358.3828 0.3635860
358.8649 0.8243560
359.3470 1.574997
359.8291 2.045517
360.3112 1.815216
360.7933 1.361374
361.2755 0.9163670
361.7576 0.4848480
362.2397 0.1585690
362.7218 6.3704997E-02
363.2039 0.1637420
363.6860 0.1143190
364.1682 0.4359890
364.6503 0.8248600
365.1324 0.7862850
365.6145 0.3385160
366.0966 0.1090240
366.5787 0.6710820
367.0609 1.107025
367.5430 1.273880
368.0251 0.8907470
368.5072 0.5370180
368.9893 0.1286930
369.4714 0.2331240
369.9536 0.2452390
370.4357 0.4869230
370.9178 1.159073
371.3999 1.415787
371.8820 1.061005
372.3641 0.7835080
372.8463 0.5467990
373.3284 0.4168850
373.8105 0.5565490
374.2926 1.202942
374.7747 1.624832
375.2568 1.508484
375.7390 0.8680110
376.2211 0.3930510
376.7032 7.1044996E-02
377.1853 6.7078002E-02
377.6674 0.1016690
378.1495 0.6357730
378.6317 0.9335780
379.1138 0.7633060
379.5959 0.3415220
380.0780 0.3345950
380.5601 0.7809140
381.0422 1.269180
381.5244 1.525620
382.0065 1.566681
382.4886 1.492462
382.9707 1.291321
383.4528 1.053329
383.9349 0.8911130
384.4171 0.7963870
384.8992 0.7322540
385.3813 0.7216190
385.8634 0.7205960
386.3455 0.6222840
386.8276 0.4202420
387.3098 0.2113950
387.7919 1.4069000E-02
388.2740 0.1309810
388.7561 0.1370090
389.2382 0.1891020
389.7203 0.1592919
390.2025 0.4696660
390.6846 0.1241460
391.1667 9.6161000E-02
391.6488 0.2379300
392.1309 0.6927030
392.6130 0.9007720
393.0952 0.7489010
393.5773 0.4841310
394.0594 1.5930001E-02
394.5415 0.5328830
395.0236 0.8745420
395.5057 0.6849520
395.9879 0.4695740
396.4700 0.4284820
396.9521 0.5920720
397.4342 0.8515010
397.9163 1.202591
398.3984 1.638794
398.8806 2.153687
399.3627 2.903152
399.8448 3.547379
400.3269 4.106537
400.8090 4.567688
401.2911 4.727280
401.7733 4.259338
402.2554 3.857468
402.7375 3.957199
403.2196 4.911346
403.7017 5.477676
404.1838 5.471924
404.6660 5.198395
405.1481 5.213486
405.6302 5.546753
406.1123 6.073730
406.5944 6.855667
407.0765 7.859711
407.5587 8.281342
408.0408 8.018478
408.5229 7.746048
409.0050 8.343048
409.4871 9.710403
409.9692 10.54356
410.4514 10.33537
410.9335 9.691879
411.4156 9.935623
411.8977 10.99725
412.3798 12.14304
412.8619 12.82506
413.3441 13.23636
413.8262 13.80765
414.3083 14.64583
414.7904 15.49272
415.2725 16.03438
415.7546 16.37933
416.2368 16.80663
416.7189 17.45078
417.2010 18.26184
417.6831 19.26639
418.1652 20.42064
418.6473 21.48697
419.1295 22.14674
419.6116 22.74057
420.0937 23.56229
420.5758 24.76981
421.0579 26.12190
421.5400 27.83018
422.0222 29.68108
422.5043 31.12170
422.9864 31.41902
423.4685 31.74554
423.9506 32.57890
424.4327 34.07658
424.9149 35.61072
425.3970 37.22992
425.8791 38.89069
426.3612 40.58653
426.8433 42.80603
427.3254 44.20398
427.8076 44.14024
428.2897 42.88107
428.7718 42.70078
429.2539 43.96980
429.7360 45.65372
430.2181 47.13516
430.7003 48.38503
431.1824 49.59831
431.6645 50.79114
432.1466 51.86111
432.6287 52.68842
433.1108 53.29819
433.5930 53.73936
434.0751 53.88109
434.5572 53.86082
435.0393 54.20375
435.5214 54.90031
436.0035 55.61276
436.4857 56.13403
436.9678 56.48642
437.4499 56.71738
437.9320 56.87793
438.4141 56.72769
438.8962 55.88625
439.3784 54.52362
439.8605 53.11510
440.3426 52.07417
440.8247 51.00424
441.3068 49.44048
441.7889 47.30164
442.2711 45.28859
442.7532 43.69240
443.2353 42.42677
443.7174 41.40498
444.1995 40.62192
444.6816 40.07173
445.1638 39.86475
445.6459 39.92023
446.1280 39.87398
446.6101 39.86288
447.0922 39.57893
447.5743 38.73038
448.0565 36.69238
448.5386 35.73695
449.0207 36.39041
449.5028 37.79013
449.9849 38.88560
450.4670 39.78487
450.9492 40.12737
451.4313 39.52045
451.9134 38.20845
452.3955 38.06801
452.8776 39.29753
453.3597 41.00768
453.8419 42.63680
454.3240 44.17693
454.8061 45.83548
455.2882 47.57730
455.7703 49.53882
456.2524 51.89056
456.7346 54.64719
457.2167 57.65709
457.6988 61.13474
458.1809 64.74634
458.6630 68.00269
459.1451 70.88345
459.6273 73.56773
460.1094 75.77402
460.5915 77.97430
461.0736 80.77757
461.5557 84.41689
462.0378 88.53116
462.5200 93.06825
463.0021 97.92645
463.4842 102.8133
463.9663 106.7945
464.4484 111.5262
464.9305 117.9565
465.4127 126.2129
465.8948 134.5478
466.3769 142.6023
466.8590 150.5551
467.3411 158.4991
467.8232 166.7252
468.3054 174.7456
468.7875 182.4829
469.2696 189.9408
469.7517 197.3089
470.2338 205.1261
470.7159 211.7912
471.1981 217.1359
471.6802 221.2392
472.1623 221.9833
472.6444 219.4368
473.1265 213.3947
473.6086 202.8246
474.0908 187.7901
474.5729 172.0909
475.0550 156.0365
475.5371 140.2316
476.0192 125.4124
476.5013 111.6240
476.9835 99.73694
477.4656 90.28818
477.9477 82.88837
478.4298 77.16110
478.9119 73.10728
479.3940 69.94836
479.8762 67.14230
480.3583 64.84183
480.8404 63.26004
481.3225 62.71715
481.8046 62.53104
482.2867 62.31841
482.7689 62.19431
483.2510 62.45059
483.7331 63.63759
484.2152 64.84784
484.6973 65.66766
485.1794 66.00739
485.6616 66.31613
486.1437 66.62541
486.6258 66.92279
487.1079 67.21204
487.5900 67.47095
488.0721 67.73244
488.5543 68.08678
489.0364 68.42514
489.5185 68.41772
490.0006 68.03613
490.4827 67.41425
490.9648 66.58975
491.4470 65.53323
491.9291 64.32489
492.4112 63.00684
492.8933 61.44464
493.3754 59.41588
493.8575 56.95502
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