#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:33:30 +0300 (Thu, 24 May 2018) $
#$Revision: 890 $
#$URL: svn://172.16.1.111/rod/cif/2/31/00/2310009.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_2310009
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 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            R060014.rod
_rod_data_source.block           3500000
_rod_database.code               2310009
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
104.1524 0.0000000E+00
104.6345 0.4941640
105.1166 0.8196410
105.5988 0.5977330
106.0809 0.1456380
106.5630 5.2460000E-02
107.0451 6.1501000E-02
107.5272 0.3123400
108.0093 0.3537450
108.4915 0.2713010
108.9736 0.1730190
109.4557 5.4802001E-02
109.9378 6.6513002E-02
110.4199 0.1602170
110.9020 0.4066010
111.3842 0.3491900
111.8663 0.2795030
112.3484 1.224831
112.8305 2.128532
113.3126 2.731155
113.7947 3.025398
114.2769 3.367096
114.7590 3.901489
115.2411 4.345627
115.7232 4.533813
116.2053 4.508827
116.6874 4.463379
117.1695 4.605492
117.6517 5.011253
118.1338 5.252594
118.6159 5.190216
119.0980 5.053352
119.5801 5.021835
120.0622 5.134605
120.5444 5.344810
121.0265 5.571739
121.5086 5.793648
121.9907 6.189621
122.4728 7.005867
122.9549 8.046913
123.4371 8.799934
123.9192 9.037674
124.4013 9.039307
124.8834 9.062218
125.3655 9.093109
125.8476 9.331985
126.3298 10.05518
126.8119 11.30795
127.2940 12.43980
127.7761 13.10678
128.2582 13.68661
128.7404 14.41873
129.2225 15.36778
129.7046 16.39926
130.1867 17.27245
130.6688 17.84180
131.1509 18.53107
131.6331 19.45180
132.1152 20.47423
132.5973 21.50964
133.0794 22.51210
133.5615 23.46230
134.0436 24.27000
134.5258 24.72914
135.0079 25.25926
135.4900 25.89591
135.9721 26.64380
136.4542 27.52971
136.9363 28.59622
137.4184 29.82083
137.9006 30.82439
138.3827 31.62141
138.8648 32.25246
139.3469 32.55694
139.8290 32.61509
140.3111 32.88609
140.7933 33.82197
141.2754 35.36472
141.7575 36.72684
142.2396 37.88583
142.7217 38.83403
143.2038 39.47741
143.6860 39.75011
144.1681 40.00282
144.6502 40.63264
145.1323 41.47812
145.6144 42.17516
146.0965 42.35805
146.5787 42.25153
147.0608 42.60524
147.5429 43.70734
148.0250 44.94641
148.5071 45.99076
148.9892 46.87086
149.4714 47.69337
149.9535 48.58577
150.4356 49.57090
150.9177 50.31200
151.3998 50.74273
151.8819 50.94966
152.3641 50.78622
152.8462 50.34274
153.3283 49.94600
153.8104 50.06871
154.2925 51.16902
154.7746 51.46400
155.2568 50.36229
155.7389 49.06184
156.2210 48.37370
156.7031 48.43188
157.1852 48.74280
157.6673 48.52208
158.1495 47.19753
158.6316 46.30367
159.1137 45.99693
159.5958 46.03061
160.0779 46.23505
160.5600 46.56206
161.0422 46.89246
161.5243 46.94547
162.0064 46.54247
162.4885 46.18629
162.9706 46.02537
163.4527 45.98100
163.9349 45.89935
164.4170 45.73038
164.8991 45.50144
165.3812 45.22917
165.8633 44.89551
166.3454 44.56966
166.8276 44.30568
167.3097 44.09485
167.7918 43.84892
168.2739 43.53017
168.7560 43.15896
169.2381 42.71065
169.7203 42.11279
170.2024 41.67807
170.6845 41.81453
171.1666 42.62121
171.6487 43.42024
172.1308 44.04405
172.6130 44.52812
173.0951 44.84718
173.5772 44.97627
174.0593 45.02798
174.5414 45.13972
175.0235 45.13728
175.5057 45.61239
175.9878 46.94344
176.4699 48.59534
176.9520 50.11990
177.4341 51.31456
177.9162 52.22308
178.3984 52.97686
178.8805 53.29703
179.3626 53.82349
179.8447 54.71213
180.3268 55.82128
180.8089 56.99318
181.2911 58.13986
181.7732 59.26510
182.2553 60.40051
182.7374 61.62956
183.2195 62.78253
183.7016 63.83599
184.1838 64.79074
184.6659 65.63385
185.1480 66.34533
185.6301 66.94667
186.1122 67.64848
186.5943 68.64081
187.0765 69.51636
187.5586 70.19920
188.0407 70.65491
188.5228 70.78461
189.0049 70.48371
189.4870 69.76911
189.9692 68.96352
190.4513 67.93096
190.9334 66.92165
191.4155 66.24289
191.8976 65.86282
192.3797 65.21488
192.8619 63.80196
193.3440 61.84182
193.8261 60.03506
194.3082 58.57064
194.7903 57.15644
195.2724 55.47739
195.7546 53.50014
196.2367 51.55997
196.7188 50.09582
197.2009 48.76451
197.6830 47.06095
198.1651 44.68613
198.6473 42.01061
199.1294 39.58799
199.6115 37.44928
200.0936 35.40893
200.5757 33.36572
201.0578 31.36762
201.5400 29.47897
202.0221 27.74352
202.5042 26.08937
202.9863 24.30463
203.4684 22.25141
203.9505 20.34310
204.4327 18.64384
204.9148 17.15860
205.3969 15.92104
205.8790 14.98753
206.3611 14.27027
206.8432 13.27339
207.3254 11.54046
207.8075 10.04115
208.2896 9.055893
208.7717 8.437897
209.2538 7.984589
209.7359 7.585388
210.2181 7.203510
210.7002 6.615688
211.1823 5.485149
211.6644 4.514835
212.1465 3.836239
212.6286 3.393463
213.1108 3.099289
213.5929 2.925224
214.0750 2.865646
214.5571 2.763790
215.0392 2.551918
215.5213 2.374546
216.0035 2.288486
216.4856 2.273350
216.9677 2.283081
217.4498 2.281467
217.9319 2.268967
218.4140 2.279636
218.8961 2.363495
219.3783 2.416553
219.8604 2.344288
220.3425 2.199776
220.8246 2.153671
221.3067 2.347107
221.7888 2.717293
222.2710 2.854244
222.7531 2.545944
223.2352 2.240742
223.7173 2.211449
224.1994 2.403515
224.6815 2.535248
225.1637 2.411835
225.6458 2.103966
226.1279 1.912399
226.6100 1.833344
227.0921 1.866425
227.5742 2.124771
228.0564 2.574978
228.5385 2.837818
229.0206 2.555782
229.5027 2.008747
229.9848 1.836987
230.4669 2.275814
230.9491 2.828514
231.4312 3.028229
231.9133 2.871418
232.3954 2.789719
232.8775 3.167118
233.3596 3.642365
233.8418 3.682674
234.3239 3.034649
234.8060 2.319279
235.2881 2.288921
235.7702 3.029491
236.2523 3.652977
236.7345 3.681747
237.2166 3.498825
237.6987 3.434593
238.1808 3.571056
238.6629 3.763206
239.1451 3.843655
239.6272 3.801144
240.1093 3.707775
240.5914 3.539230
241.0735 3.353134
241.5556 3.197479
242.0378 3.082504
242.5199 2.972095
243.0020 2.792049
243.4841 2.503185
243.9662 2.300972
244.4483 2.348118
244.9305 2.407623
245.4126 2.319073
245.8947 2.049374
246.3768 1.684502
246.8589 1.316326
247.3410 0.9122660
247.8232 0.6139070
248.3053 0.5060860
248.7874 0.4451960
249.2695 0.3703590
249.7516 0.2602010
250.2337 9.8644003E-02
250.7159 0.1813910
251.1980 0.7215730
251.6801 0.9791830
252.1622 0.7518900
252.6443 0.4267880
253.1264 0.1956290
253.6086 9.5895998E-02
254.0907 7.3057003E-02
254.5728 4.5081999E-02
255.0549 5.0081000E-02
255.5370 5.7925999E-02
256.0191 0.6232410
256.5013 1.152712
256.9834 1.320740
257.4655 1.139771
257.9476 0.8772030
258.4297 0.8392240
258.9118 1.125429
259.3940 1.226095
259.8761 1.019684
260.3582 0.7750260
260.8403 0.6056190
261.3224 0.5265350
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262.2867 0.5563370
262.7688 0.6674800
263.2509 0.7267780
263.7330 0.7693290
264.2151 0.7414510
264.6972 0.5532910
265.1794 0.2535950
265.6615 4.0150001E-03
266.1436 5.2340999E-02
266.6257 9.6574999E-02
267.1078 0.1675050
267.5899 8.0484003E-02
268.0721 1.3739000E-02
268.5542 0.1030690
269.0363 0.2882790
269.5184 0.3865600
270.0005 0.2564300
270.4826 8.3033003E-02
270.9648 0.3434390
271.4469 0.5169010
271.9290 0.6400760
272.4111 0.7197590
272.8932 0.7594110
273.3753 0.7527690
273.8575 0.6840270
274.3396 0.5772270
274.8217 0.5622840
275.3038 0.6705280
275.7859 0.8106350
276.2680 1.001720
276.7502 1.203802
277.2323 1.313789
277.7144 1.261564
278.1965 1.128258
278.6786 1.173676
279.1607 1.485600
279.6429 1.771860
280.1250 1.906773
280.6071 1.968870
281.0892 2.118118
281.5713 2.429890
282.0534 2.800638
282.5356 3.000029
283.0177 2.965399
283.4998 3.009495
283.9819 3.286783
284.4640 3.669868
284.9461 3.958553
285.4283 4.093027
285.9104 4.155914
286.3925 4.263752
286.8746 4.423286
287.3567 4.551474
287.8388 4.556120
288.3210 4.549545
288.8031 4.700495
289.2852 5.049749
289.7673 5.453501
290.2494 5.748398
290.7315 5.942907
291.2137 6.184017
291.6958 6.543293
292.1779 6.934294
292.6600 7.262808
293.1421 7.518871
293.6242 7.743742
294.1064 7.951278
294.5885 8.151418
295.0706 8.389583
295.5527 8.691147
296.0348 9.018034
296.5169 9.333145
296.9991 9.636463
297.4812 9.963561
297.9633 10.35766
298.4454 10.78600
298.9275 11.14791
299.4096 11.39156
299.8918 11.62361
300.3739 11.93479
300.8560 12.31160
301.3381 12.65241
301.8202 12.89502
302.3023 13.08771
302.7845 13.31508
303.2666 13.54138
303.7487 13.87719
304.2308 14.48039
304.7129 15.26434
305.1950 15.92463
305.6772 16.35238
306.1593 16.62855
306.6414 16.85254
307.1235 17.01577
307.6056 17.21147
308.0877 17.51077
308.5699 17.86489
309.0520 18.12808
309.5341 18.25673
310.0162 18.42597
310.4983 18.87770
310.9804 19.56339
311.4626 20.14866
311.9447 20.52133
312.4268 20.70798
312.9089 20.70474
313.3910 20.45779
313.8731 20.23078
314.3553 20.33755
314.8374 20.70039
315.3195 21.03563
315.8016 21.34243
316.2837 21.56224
316.7658 21.59294
317.2480 21.43637
317.7301 21.23821
318.2122 21.03270
318.6943 20.84567
319.1764 20.74513
319.6585 20.77940
320.1407 20.86231
320.6228 20.91836
321.1049 20.94685
321.5870 20.99079
322.0691 21.09740
322.5512 21.21781
323.0334 21.25814
323.5155 21.19828
323.9976 21.12051
324.4797 21.05904
324.9618 21.00905
325.4439 20.95427
325.9261 20.88854
326.4082 20.79861
326.8903 20.68815
327.3724 20.56897
327.8545 20.38018
328.3366 20.02085
328.8188 19.59914
329.3009 19.34692
329.7830 19.33342
330.2651 19.28257
330.7472 18.85629
331.2293 18.13171
331.7115 17.51668
332.1936 17.14631
332.6757 16.90881
333.1578 16.69520
333.6399 16.48508
334.1220 16.23672
334.6042 15.90346
335.0863 15.49825
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337.0147 14.06027
337.4969 13.52405
337.9790 13.12310
338.4611 12.97703
338.9432 12.99517
339.4253 13.01937
339.9074 13.15556
340.3896 13.07524
340.8717 12.45480
341.3538 11.54200
341.8359 10.85733
342.3180 10.56785
342.8001 10.45776
343.2822 10.21393
343.7643 9.816050
344.2465 9.510506
344.7286 9.450784
345.2107 9.444978
345.6928 9.281363
346.1749 8.929980
346.6570 8.492716
347.1392 8.032476
347.6213 7.553394
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348.5855 6.997630
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349.5497 6.536812
350.0319 6.130272
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351.4782 5.377539
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352.4424 4.939081
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353.4067 4.581493
353.8888 4.509939
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357.2636 3.778084
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372.2092 1.004563
372.6913 0.7922580
373.1735 0.5824050
373.6556 0.3151820
374.1377 0.1096880
374.6198 2.2038000E-02
375.1019 3.0144000E-02
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376.0662 0.2302990
376.5483 0.3811930
377.0304 0.3797400
377.5125 6.6319004E-02
377.9946 0.1726860
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379.9231 0.1473850
380.4052 8.9221999E-02
380.8873 8.3228998E-02
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389.5654 0.3265950
390.0475 0.6855980
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391.4939 0.8843690
391.9760 0.6945720
392.4581 0.4081190
392.9402 0.1865220
393.4224 0.2041190
393.9045 0.4210190
394.3866 0.5999240
394.8687 0.7290740
395.3508 0.7764030
395.8329 0.6698460
396.3151 0.4564090
396.7972 0.2902320
397.2793 0.2929060
397.7614 0.3466630
398.2435 0.2711910
398.7256 5.7923999E-02
399.2078 0.1855960
399.6899 0.4762860
400.1720 0.7162170
400.6541 0.6948680
401.1362 0.2383020
401.6183 0.1691470
402.1005 0.1898290
402.5826 6.6431001E-02
403.0647 0.2954500
403.5468 0.4014660
404.0289 0.4596600
404.5110 0.5800040
404.9932 0.7663150
405.4753 0.9454780
405.9574 1.136930
406.4395 1.294254
406.9216 1.314625
407.4037 1.211882
407.8859 1.197771
408.3680 1.473112
408.8501 2.002489
409.3322 2.308235
409.8143 2.228580
410.2964 2.145193
410.7786 2.186949
411.2607 2.317781
411.7428 2.454918
412.2249 2.560898
412.7070 2.698368
413.1891 2.997749
413.6713 3.602352
414.1534 4.116405
414.6355 4.503878
415.1176 4.830666
415.5997 5.107267
416.0818 5.356918
416.5640 5.640833
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