#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:22:14 +0300 (Thu, 24 May 2018) $
#$Revision: 683 $
#$URL: svn://172.16.1.111/rod/cif/2/31/00/2310005.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_2310005
loop_
_publ_author_name
'Larson, A. C.'
'Cromer, D. T.'
_publ_section_title
;
 Refinement of the alum structures. III. X-ray study of the a alums, K, Rb
 and NH4Al(SO4)2*12H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              793
_journal_page_last               800
_journal_paper_doi               10.1107/S0365110X67001586
_journal_volume                  22
_journal_year                    1967
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al H24 K1.3 O20 S2'
_chemical_name_mineral           Alum-(K)
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.157
_cell_length_b                   12.157
_cell_length_c                   12.157
_cell_volume                     1796.715
_exptl_crystal_density_diffrn    1.797
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'K1.3 Al S2 O20 H24'
_cod_database_code               9014255
_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            R060014.rod
_rod_data_source.block           3500000
_rod_database.code               2310005
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 9014255 COD http://www.crystallography.net/cod/9014255.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
120.8869 0.0000000E+00
121.3690 0.7621000
121.8511 0.2511600
122.3332 3.9246000E-02
122.8154 0.6758270
123.2975 1.385437
123.7796 2.282089
124.2617 3.640991
124.7438 5.467087
125.2259 7.607040
125.7081 9.932785
126.1902 12.32372
126.6723 13.78375
127.1544 14.52083
127.6365 15.42242
128.1186 16.77432
128.6008 18.99240
129.0829 21.20406
129.5650 21.70000
130.0471 20.59369
130.5292 19.66103
131.0113 20.85892
131.4935 23.62654
131.9756 25.58128
132.4577 25.68694
132.9398 24.68562
133.4219 24.82454
133.9040 26.23019
134.3862 27.71320
134.8683 27.69310
135.3504 26.20703
135.8325 25.25876
136.3146 25.65509
136.7967 27.24405
137.2789 28.59010
137.7610 29.70107
138.2431 30.58574
138.7252 31.27699
139.2073 31.78523
139.6894 32.06139
140.1716 31.93289
140.6537 31.26395
141.1358 31.27818
141.6179 32.18802
142.1000 33.56020
142.5821 34.47513
143.0643 34.56889
143.5464 34.99203
144.0285 36.36082
144.5106 39.29810
144.9927 41.52260
145.4748 42.80309
145.9570 43.40685
146.4391 44.06396
146.9212 45.00540
147.4033 45.72910
147.8854 45.95604
148.3675 44.99673
148.8497 44.62704
149.3318 45.22574
149.8139 46.55292
150.2960 47.42889
150.7781 47.45146
151.2602 47.31320
151.7424 47.38792
152.2245 48.19502
152.7066 48.62076
153.1887 48.33951
153.6708 47.43452
154.1529 46.90062
154.6351 47.22986
155.1172 47.68851
155.5993 47.78656
156.0814 47.62447
156.5635 46.94510
157.0456 45.30191
157.5278 42.71829
158.0099 40.83632
158.4920 40.53760
158.9741 40.81552
159.4562 40.77150
159.9383 39.77788
160.4205 38.81827
160.9026 38.22855
161.3847 38.03987
161.8668 37.98131
162.3489 38.25519
162.8310 38.52736
163.3132 38.40660
163.7953 37.11414
164.2774 35.89656
164.7595 35.53493
165.2416 36.21272
165.7237 36.78476
166.2059 36.39217
166.6880 35.57130
167.1701 35.13925
167.6522 35.79121
168.1343 36.73096
168.6164 37.41898
169.0985 37.78052
169.5807 37.96193
170.0628 38.03894
170.5449 38.00970
171.0270 37.87154
171.5091 37.40714
171.9912 36.94293
172.4734 36.82799
172.9555 37.17140
173.4376 37.65948
173.9197 37.92262
174.4018 38.09390
174.8839 38.54240
175.3661 39.60297
175.8482 41.01917
176.3303 42.48665
176.8124 43.99101
177.2945 45.46144
177.7766 46.66725
178.2588 47.71715
178.7409 48.84375
179.2230 50.72517
179.7051 53.04556
180.1872 55.23483
180.6693 57.28247
181.1515 59.00308
181.6336 59.92197
182.1157 60.13676
182.5978 60.34654
183.0799 60.98520
183.5620 61.99022
184.0442 63.25162
184.5263 64.91641
185.0084 66.60582
185.4905 67.63867
185.9726 68.03052
186.4547 68.24722
186.9369 68.60687
187.4190 69.09142
187.9011 69.64729
188.3832 70.43738
188.8653 71.15738
189.3474 70.98430
189.8296 69.89027
190.3117 68.64203
190.7938 68.01440
191.2759 67.90108
191.7580 67.42703
192.2401 66.31613
192.7223 64.72247
193.2044 63.09392
193.6865 61.42821
194.1686 59.70856
194.6507 58.03885
195.1328 56.39705
195.6150 54.28656
196.0971 51.40720
196.5792 48.01781
197.0613 45.14128
197.5434 42.83521
198.0255 40.93102
198.5077 39.54471
198.9898 38.66597
199.4719 37.09912
199.9540 34.28667
200.4361 30.61372
200.9182 28.06329
201.4004 26.87106
201.8825 25.98788
202.3646 24.36551
202.8467 21.96620
203.3288 19.71785
203.8109 17.82727
204.2931 16.24551
204.7752 14.82376
205.2573 13.64415
205.7394 12.50610
206.2215 11.07161
206.7036 9.230484
207.1858 7.712738
207.6679 6.733948
208.1500 6.233505
208.6321 5.707062
209.1142 5.186630
209.5963 4.678558
210.0785 4.134811
210.5606 3.513000
211.0427 2.988266
211.5248 2.605972
212.0069 2.361557
212.4890 2.128845
212.9712 1.856277
213.4533 1.670715
213.9354 1.772095
214.4175 2.281662
214.8996 2.725464
215.3817 3.006989
215.8639 3.130829
216.3460 3.105911
216.8281 2.855240
217.3102 2.545547
217.7923 2.329712
218.2744 2.122437
218.7565 2.228012
219.2387 2.888107
219.7208 4.131683
220.2029 4.734360
220.6850 4.455780
221.1671 3.825577
221.6492 3.423630
222.1314 3.313477
222.6135 3.274750
223.0956 3.267502
223.5777 3.280945
224.0598 3.342819
224.5419 3.512283
225.0241 3.673004
225.5062 3.687378
225.9883 3.507080
226.4704 3.280746
226.9525 3.042297
227.4346 2.784134
227.9168 2.551758
228.3989 2.369904
228.8810 2.180420
229.3631 1.887756
229.8452 1.262527
230.3273 1.000992
230.8095 1.413940
231.2916 2.544952
231.7737 3.118011
232.2558 2.901672
232.7379 2.362869
233.2200 1.960663
233.7022 1.715347
234.1843 1.582794
234.6664 1.571548
235.1485 1.682205
235.6306 1.815338
236.1127 1.968124
236.5949 2.146400
237.0770 2.366402
237.5591 2.688972
238.0412 2.933212
238.5233 3.052010
239.0054 3.044243
239.4876 3.061859
239.9697 3.234497
240.4518 3.292336
240.9339 2.938011
241.4160 1.825813
241.8981 0.9997710
242.3803 0.7659300
242.8624 1.096840
243.3445 1.052986
243.8266 0.3618320
244.3087 0.4000090
244.7908 0.7352750
245.2730 0.4120480
245.7551 0.1263280
246.2372 3.8536001E-02
246.7193 8.3861999E-02
247.2014 2.7641000E-02
247.6835 0.1775670
248.1657 0.4264680
248.6478 0.6477740
249.1299 0.8928600
249.6120 0.9989090
250.0941 0.8710710
250.5762 0.5562210
251.0584 0.4487300
251.5405 0.6386180
252.0226 0.9105380
252.5047 1.112190
252.9868 1.223320
253.4689 1.303635
253.9511 1.294670
254.4332 1.245796
254.9153 1.499077
255.3974 2.336220
255.8795 3.036758
256.3616 3.061531
256.8438 2.046814
257.3259 1.335449
257.8080 1.180023
258.2901 1.391571
258.7722 1.165337
259.2543 0.1728820
259.7365 0.7023470
260.2186 0.8983000
260.7007 0.1007160
261.1828 0.4183200
261.6649 0.4848400
262.1470 0.2669600
262.6292 0.3003690
263.1113 0.7057420
263.5934 1.120316
264.0755 1.391846
264.5576 1.554573
265.0397 1.431488
265.5219 0.8777240
266.0040 0.1275940
266.4861 0.2525410
266.9682 0.1356960
267.4503 3.4088001E-02
267.9324 5.9119999E-02
268.4146 7.6256000E-02
268.8967 0.2749630
269.3788 0.5395740
269.8609 0.8676150
270.3430 1.279587
270.8251 1.817635
271.3073 2.301445
271.7894 2.665939
272.2715 2.914024
272.7536 2.997490
273.2357 2.853844
273.7178 2.634956
274.2000 2.554337
274.6821 2.618851
275.1642 2.795479
275.6463 3.096916
276.1284 3.522728
276.6105 3.964622
277.0927 4.463142
277.5748 4.888741
278.0569 5.050507
278.5390 4.924728
279.0211 4.728706
279.5032 4.430176
279.9854 4.083931
280.4675 4.217972
280.9496 4.930519
281.4317 5.798325
281.9138 6.356461
282.3959 6.593773
282.8781 6.862022
283.3602 7.319870
283.8423 7.869919
284.3244 7.985474
284.8065 7.592911
285.2886 7.226768
285.7708 7.462555
286.2529 8.263458
286.7350 8.946320
287.2171 9.358170
287.6992 9.567192
288.1813 9.675903
288.6635 9.670006
289.1456 9.801414
289.6277 10.48214
290.1098 11.58218
290.5919 12.13337
291.0740 11.79362
291.5562 11.12385
292.0383 11.27499
292.5204 12.21519
293.0025 13.26974
293.4846 14.10537
293.9667 14.72060
294.4489 15.05959
294.9310 15.05157
295.4131 14.93360
295.8952 15.07052
296.3773 15.42730
296.8594 15.77136
297.3416 15.82016
297.8237 15.78156
298.3058 16.19826
298.7879 17.17562
299.2700 18.27386
299.7521 18.89747
300.2343 19.19119
300.7164 19.58570
301.1985 20.35357
301.6806 21.32706
302.1627 22.27356
302.6448 23.19774
303.1270 24.02682
303.6091 24.72903
304.0912 25.26281
304.5733 25.58093
305.0554 25.31142
305.5375 24.99438
306.0197 25.35592
306.5018 26.35351
306.9839 27.33878
307.4660 27.68788
307.9481 27.77943
308.4302 28.14721
308.9124 29.21431
309.3945 30.31950
309.8766 30.91382
310.3587 31.07352
310.8408 31.13842
311.3229 31.24411
311.8051 31.40847
312.2872 31.66299
312.7693 32.02863
313.2514 32.27490
313.7335 32.34538
314.2156 32.31693
314.6978 32.29154
315.1799 32.14446
315.6620 32.03352
316.1441 32.07327
316.6262 32.46539
317.1083 32.86628
317.5905 32.93060
318.0726 32.85941
318.5547 33.02431
319.0368 34.26447
319.5189 35.31377
320.0010 35.39755
320.4832 34.21593
320.9653 33.17191
321.4474 32.72583
321.9295 32.62219
322.4116 32.58478
322.8937 32.79037
323.3759 32.83162
323.8580 32.50056
324.3401 31.77464
324.8222 31.14478
325.3043 30.61878
325.7864 30.25224
326.2686 30.09903
326.7507 30.51364
327.2328 30.76906
327.7149 30.77694
328.1970 30.53564
328.6791 30.16821
329.1613 29.49547
329.6434 28.82146
330.1255 28.30960
330.6076 28.14988
331.0897 27.87232
331.5718 27.44113
332.0540 26.89113
332.5361 26.37410
333.0182 26.02197
333.5003 25.55637
333.9824 24.80903
334.4645 23.55640
334.9467 22.66749
335.4288 22.28812
335.9109 22.17103
336.3930 21.92316
336.8751 21.48214
337.3572 21.14759
337.8394 21.05383
338.3215 21.16562
338.8036 20.77312
339.2857 19.74733
339.7678 18.60485
340.2499 17.85429
340.7320 17.53387
341.2141 17.23009
341.6963 16.87566
342.1784 16.46302
342.6605 16.01586
343.1426 15.54150
343.6247 15.03369
344.1068 14.45168
344.5890 13.80414
345.0711 13.27840
345.5532 12.94944
346.0353 12.69176
346.5174 12.15176
346.9995 11.32872
347.4817 10.70824
347.9638 10.81171
348.4459 11.39309
348.9280 11.54424
349.4101 11.16378
349.8922 10.50078
350.3744 9.728149
350.8565 8.903526
351.3386 8.245392
351.8207 7.895866
352.3028 7.773636
352.7849 7.863937
353.2671 8.173050
353.7492 8.300011
354.2313 7.709206
354.7134 6.725662
355.1955 5.917877
355.6776 5.619545
356.1598 5.448959
356.6419 4.934143
357.1240 4.168297
357.6061 3.649422
358.0882 3.843834
358.5703 4.356827
359.0525 4.836639
359.5346 5.296623
360.0167 5.529266
360.4988 5.296242
360.9809 4.740921
361.4630 4.178650
361.9452 3.630104
362.4273 3.189491
362.9094 2.966187
363.3915 3.039673
363.8736 2.999290
364.3557 2.528236
364.8379 1.930000
365.3200 1.561462
365.8021 1.620667
366.2842 1.802788
366.7663 2.162544
367.2484 2.703751
367.7306 2.865715
368.2127 2.283936
368.6948 1.491959
369.1769 0.8395540
369.6590 8.7608002E-02
370.1411 0.1993560
370.6233 0.3833010
371.1054 1.512741
371.5875 1.917847
372.0696 0.9424900
372.5517 3.6522001E-02
373.0338 0.1091770
373.5160 0.9904250
373.9981 1.408134
374.4802 0.7923810
374.9623 0.2195740
375.4444 0.5553210
375.9265 2.8870000E-02
376.4087 0.6078800
376.8908 0.9090420
377.3729 0.9431610
377.8550 0.9971010
378.3371 1.113922
378.8192 1.131653
379.3014 0.7576220
379.7835 4.2610001E-02
380.2656 0.4692540
380.7477 0.2607420
381.2298 0.3097230
381.7119 0.5434650
382.1941 0.4307560
382.6762 0.2843700
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384.6046 0.2920230
385.0868 0.1123350
385.5689 0.2532200
386.0510 0.1637190
386.5331 2.7542001E-02
387.0152 0.4718480
387.4973 0.8987270
387.9795 0.8155820
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388.9437 0.3657300
389.4258 0.4759370
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390.3900 0.2880250
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391.3543 0.7318650
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392.3185 0.8175200
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393.7649 0.8168560
394.2470 1.130608
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395.2112 2.438385
395.6933 1.833611
396.1754 0.7726820
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397.1397 0.8931270
397.6218 1.555862
398.1039 1.744370
398.5860 1.407799
399.0681 0.9714740
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405.8178 1.665390
406.2999 1.829369
406.7820 1.618446
407.2641 0.9228210
407.7462 0.4878080
408.2284 0.5837020
408.7105 1.119019
409.1926 1.734428
409.6747 2.457870
410.1568 3.061348
410.6389 3.214256
411.1211 3.018425
411.6032 3.109955
412.0853 3.683235
412.5674 4.411102
413.0495 4.760529
413.5316 4.811806
414.0138 4.952477
414.4959 5.520920
414.9780 6.269684
415.4601 6.748222
415.9422 6.919022
416.4243 7.188637
416.9065 8.058128
417.3886 9.203720
417.8707 10.11578
418.3528 10.27716
418.8349 10.48053
419.3170 11.28757
419.7992 12.60873
420.2813 13.96341
420.7634 15.10327
421.2455 16.26111
421.7276 17.60833
422.2097 19.27625
422.6919 20.89996
423.1740 22.47400
423.6561 23.94394
424.1382 25.26018
424.6203 26.10129
425.1024 27.06296
425.5846 28.35161
426.0667 29.98148
426.5488 31.50165
427.0309 32.57687
427.5130 33.82523
427.9951 35.81276
428.4773 39.27246
428.9594 41.97971
429.4415 43.41862
429.9236 44.12024
430.4057 45.49406
430.8878 47.70183
431.3700 50.24857
431.8521 52.95139
432.3342 55.79601
432.8163 58.36934
433.2984 60.66882
433.7805 62.89743
434.2627 65.20868
434.7448 67.57381
435.2269 69.92496
435.7090 72.40738
436.1911 74.74167
436.6732 76.20459
437.1554 76.88675
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