#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:37:53 +0300 (Thu, 24 May 2018) $
#$Revision: 914 $
#$URL: svn://172.16.1.111/rod/cif/2/31/00/2310010.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_2310010
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 2'
_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            R060528.rod
_rod_data_source.block           3500000
_rod_database.code               2310010
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
90.59570 0.0000000E+00
91.07782 12.74927
91.55994 28.19604
92.04205 45.60040
92.52417 63.05402
93.00629 78.53876
93.48840 85.43219
93.97052 81.49091
94.45264 72.21606
94.93475 61.62860
95.41687 48.28400
95.89898 36.18030
96.38110 25.92267
96.86321 17.07245
97.34533 8.854309
97.82745 0.3081050
98.30956 3.723694
98.79168 2.284607
99.27380 1.254456
99.75591 6.652832
100.2380 13.45190
100.7201 20.59674
101.2023 27.64404
101.6844 34.56793
102.1665 41.27069
102.6486 47.43970
103.1307 53.09290
103.6128 58.02319
104.0950 61.95166
104.5771 66.02856
105.0592 69.99872
105.5413 74.40460
106.0234 80.52289
106.5055 89.14099
106.9877 100.2799
107.4698 113.6332
107.9519 131.2005
108.4340 148.6418
108.9161 164.7444
109.3982 179.4814
109.8804 193.0049
110.3625 205.6595
110.8446 217.8247
111.3267 228.1371
111.8088 237.3359
112.2909 244.8951
112.7731 249.9799
113.2552 251.7736
113.7373 250.8619
114.2194 248.7407
114.7015 245.0463
115.1836 240.3200
115.6658 235.3649
116.1479 229.4550
116.6300 221.5253
117.1121 211.0863
117.5942 199.2047
118.0763 188.5042
118.5584 179.4166
119.0406 170.1837
119.5227 159.9821
120.0048 149.3029
120.4869 139.2623
120.9690 130.5456
121.4511 122.7799
121.9333 114.8475
122.4154 106.6011
122.8975 98.45605
123.3796 91.05426
123.8617 84.51364
124.3438 77.84930
124.8260 70.53854
125.3081 62.89407
125.7902 54.98309
126.2723 46.67081
126.7544 38.43948
127.2365 31.37592
127.7187 25.52527
128.2008 20.93903
128.6829 17.90302
129.1650 15.80066
129.6471 13.86853
130.1292 11.62317
130.6114 9.097351
131.0935 6.781921
131.5756 4.762543
132.0577 2.859955
132.5398 1.128448
133.0219 0.5027770
133.5041 2.169891
133.9862 4.053375
134.4683 6.309753
134.9504 7.704803
135.4325 8.063934
135.9146 7.904541
136.3968 7.420410
136.8789 6.692657
137.3610 5.773010
137.8431 4.713348
138.3252 3.502136
138.8073 2.304535
139.2895 1.134064
139.7716 6.5919999E-03
140.2537 1.115143
140.7358 2.192780
141.2179 3.237030
141.7000 4.188690
142.1821 5.040771
142.6643 5.972229
143.1464 6.991669
143.6285 8.120331
144.1106 9.441040
144.5927 10.93433
145.0748 12.75632
145.5570 15.03513
146.0391 17.75546
146.5212 20.57571
147.0033 23.20139
147.4854 25.61346
147.9675 28.04526
148.4497 32.83331
148.9318 37.44324
149.4139 41.56274
149.8960 45.12354
150.3781 48.27237
150.8602 51.13098
151.3424 53.36942
151.8245 56.08429
152.3066 59.60492
152.7887 63.37296
153.2708 66.95041
153.7529 70.16977
154.2351 73.17365
154.7172 76.43378
155.1993 80.61389
155.6814 84.16080
156.1635 87.06744
156.6456 89.44937
157.1278 90.98856
157.6099 91.34705
158.0920 90.83377
158.5741 90.80969
159.0562 91.41147
159.5383 92.21289
160.0205 92.95993
160.5026 93.81802
160.9847 95.20862
161.4668 97.44220
161.9489 100.3872
162.4310 103.3030
162.9131 106.3018
163.3953 109.1633
163.8774 111.6631
164.3595 113.8407
164.8416 116.0672
165.3237 118.5610
165.8058 121.2851
166.2880 124.1540
166.7701 127.6220
167.2522 130.8659
167.7343 132.9486
168.2164 133.7828
168.6985 133.8576
169.1807 133.1942
169.6628 132.0124
170.1449 130.4964
170.6270 128.7736
171.1091 126.7321
171.5912 124.1111
172.0734 120.8447
172.5555 117.0635
173.0376 112.5910
173.5197 107.7504
174.0018 102.8987
174.4839 98.14095
174.9661 93.57724
175.4482 89.93484
175.9303 88.07245
176.4124 86.25575
176.8945 83.93892
177.3766 81.34140
177.8588 78.93448
178.3409 77.06357
178.8230 75.72920
179.3051 74.36295
179.7872 72.99545
180.2693 71.50266
180.7515 69.67606
181.2336 67.66937
181.7157 65.91008
182.1978 64.81735
182.6799 64.51620
183.1620 63.53754
183.6441 61.28601
184.1263 59.01941
184.6084 57.42801
185.0905 56.47527
185.5726 55.61688
186.0547 54.35211
186.5368 52.63481
187.0190 51.00418
187.5011 49.50591
187.9832 48.06796
188.4653 46.64410
188.9474 45.22966
189.4296 43.80180
189.9117 42.38208
190.3938 40.95732
190.8759 39.26073
191.3580 36.98022
191.8401 34.52948
192.3223 32.46544
192.8044 30.99510
193.2865 29.55577
193.7686 27.41248
194.2507 24.81015
194.7328 22.45715
195.2150 20.60960
195.6971 19.16170
196.1792 17.95227
196.6613 17.07838
197.1434 16.19035
197.6255 14.98970
198.1077 13.56422
198.5898 12.14706
199.0719 10.69574
199.5540 9.287811
200.0361 8.350571
200.5182 8.145752
201.0004 8.081314
201.4825 7.855270
201.9646 7.510147
202.4467 7.157440
202.9288 6.879181
203.4109 6.671844
203.8930 6.445908
204.3752 6.096481
204.8573 5.851044
205.3394 5.885864
205.8215 6.109787
206.3036 6.309280
206.7857 6.288940
207.2679 6.029892
207.7500 5.680084
208.2321 4.979126
208.7142 4.441757
209.1963 4.259735
209.6784 4.391907
210.1606 4.690308
210.6427 5.021332
211.1248 5.362289
211.6069 5.863251
212.0890 6.837906
212.5711 7.687180
213.0533 8.069839
213.5354 8.073471
214.0175 8.049149
214.4996 8.325272
214.9817 8.951462
215.4638 9.521652
215.9460 10.17226
216.4281 10.66151
216.9102 10.82076
217.3923 10.68767
217.8744 10.43616
218.3565 10.19847
218.8387 9.968689
219.3208 9.953751
219.8029 10.37257
220.2850 10.78406
220.7671 10.94240
221.2492 10.83383
221.7314 10.54317
222.2135 10.09431
222.6956 9.480087
223.1777 9.030319
223.6598 8.820465
224.1419 8.714981
224.6240 8.584869
225.1062 8.429993
225.5883 8.404205
226.0704 8.678253
226.5525 9.225876
227.0346 9.731079
227.5167 10.08482
227.9989 10.44623
228.4810 11.02141
228.9631 11.82808
229.4452 12.57771
229.9273 13.06294
230.4094 13.31961
230.8916 13.45117
231.3737 13.36713
231.8558 13.22270
232.3379 13.20605
232.8200 13.33492
233.3021 13.46922
233.7843 13.53412
234.2664 13.53621
234.7485 13.48950
235.2306 13.45938
235.7127 13.32808
236.1948 12.80051
236.6770 11.71396
237.1591 10.90828
237.6412 11.15140
238.1233 11.81311
238.6054 12.17468
239.0875 11.87190
239.5697 11.38560
240.0518 11.59622
240.5339 12.79167
241.0160 13.77171
241.4981 13.98303
241.9802 13.79546
242.4624 13.44728
242.9445 12.95406
243.4266 12.54695
243.9087 12.71547
244.3908 13.73868
244.8729 14.56754
245.3550 14.74588
245.8372 14.70804
246.3193 14.84372
246.8014 15.29379
247.2835 15.84145
247.7656 16.06691
248.2477 15.74480
248.7299 15.64632
249.2120 16.19139
249.6941 16.81593
250.1762 17.11949
250.6583 16.97823
251.1404 16.48743
251.6226 15.72508
252.1047 14.44382
252.5868 13.47119
253.0689 13.23679
253.5510 13.06212
254.0331 12.39445
254.5153 11.12514
254.9974 9.625397
255.4795 8.459091
255.9616 7.807983
256.4437 7.118347
256.9258 6.352478
257.4080 5.570877
257.8901 4.837082
258.3722 4.153992
258.8543 3.436829
259.3364 2.514145
259.8185 1.085922
260.3007 0.2505040
260.7828 0.4198610
261.2649 0.7254790
261.7470 0.6121980
262.2291 3.7795998E-02
262.7112 0.6649020
263.1934 1.130066
263.6755 1.330246
264.1576 1.356537
264.6397 0.9473110
265.1218 0.6175080
265.6039 0.7353210
266.0861 1.254135
266.5682 1.835449
267.0503 2.160568
267.5324 2.207520
268.0145 2.073349
268.4966 1.538330
268.9788 1.057999
269.4609 0.9245910
269.9430 1.071533
270.4251 1.214188
270.9072 1.120544
271.3893 0.7831880
271.8715 0.4450990
272.3536 0.2136690
272.8357 0.1240390
273.3178 0.6402590
273.7999 1.334442
274.2820 2.196548
274.7642 3.235092
275.2463 4.435303
275.7284 5.616638
276.2105 6.848312
276.6926 7.996552
277.1747 8.925873
277.6568 9.742142
278.1389 10.66699
278.6211 11.82324
279.1032 13.17111
279.5853 14.56828
280.0674 15.94498
280.5495 17.43954
281.0316 19.16899
281.5138 21.03342
281.9959 22.84901
282.4780 24.52829
282.9601 26.13869
283.4422 27.81253
283.9243 29.49951
284.4065 31.33882
284.8886 33.51453
285.3707 35.81992
285.8528 37.90459
286.3349 39.63519
286.8170 41.25865
287.2992 43.23543
287.7813 45.66183
288.2634 48.04402
288.7455 49.92361
289.2276 51.86147
289.7097 54.56076
290.1919 58.19087
290.6740 62.37790
291.1561 66.87164
291.6382 71.73764
292.1203 76.23065
292.6024 80.29366
293.0846 83.94087
293.5667 86.92007
294.0488 89.23366
294.5309 91.70932
295.0130 95.17741
295.4951 99.68808
295.9773 104.1363
296.4594 108.4909
296.9415 112.7607
297.4236 117.1407
297.9057 121.5615
298.3878 125.4986
298.8700 128.5892
299.3521 130.7833
299.8342 132.4571
300.3163 133.4745
300.7984 134.1040
301.2805 134.3142
301.7627 134.2036
302.2448 134.1988
302.7269 134.5301
303.2090 135.1172
303.6911 135.6728
304.1732 136.0392
304.6554 136.6216
305.1375 137.4377
305.6196 138.6063
306.1017 140.3886
306.5838 142.8423
307.0659 146.0715
307.5481 150.3495
308.0302 155.6926
308.5123 161.4934
308.9944 167.6777
309.4765 174.1942
309.9586 180.9387
310.4408 187.8938
310.9229 194.9045
311.4050 201.7379
311.8871 208.4279
312.3692 214.9001
312.8513 221.5669
313.3335 227.8121
313.8156 233.1070
314.2977 237.3667
314.7798 240.2960
315.2619 241.6585
315.7440 241.3650
316.2262 239.3512
316.7083 235.3239
317.1904 229.7035
317.6725 222.5177
318.1546 213.8040
318.6367 204.3467
319.1188 194.3244
319.6010 184.1055
320.0831 174.8670
320.5652 167.2281
321.0473 159.8025
321.5294 151.5888
322.0115 142.8950
322.4937 134.7145
322.9758 127.5755
323.4579 121.3138
323.9400 115.6402
324.4221 110.6331
324.9042 105.7641
325.3864 100.7805
325.8685 95.79250
326.3506 91.03916
326.8327 86.62786
327.3148 82.29182
327.7969 77.49641
328.2791 72.11139
328.7612 67.34280
329.2433 63.66235
329.7254 60.58125
330.2075 57.47060
330.6896 54.21486
331.1718 51.28606
331.6539 49.22169
332.1360 48.11259
332.6181 46.98304
333.1002 45.36516
333.5823 44.08731
334.0645 43.80621
334.5466 44.49078
335.0287 45.66422
335.5108 47.07532
335.9929 48.70391
336.4750 50.31728
336.9572 51.59871
337.4393 53.20258
337.9214 55.54510
338.4035 58.42952
338.8856 61.41206
339.3677 64.32338
339.8499 67.11984
340.3320 69.67472
340.8141 72.21066
341.2962 74.16748
341.7783 75.51214
342.2604 76.19409
342.7426 76.06440
343.2247 75.08279
343.7068 73.48702
344.1889 71.55948
344.6710 69.16405
345.1531 66.78336
345.6353 64.47769
346.1174 62.16807
346.5995 59.85065
347.0816 57.51160
347.5637 54.98839
348.0458 52.11999
348.5280 48.86811
349.0101 45.93623
349.4922 43.58687
349.9743 41.23727
350.4564 38.62407
350.9385 35.83635
351.4207 33.03759
351.9028 30.30441
352.3849 27.71423
352.8670 25.59241
353.3491 24.34450
353.8312 23.06483
354.3134 21.53433
354.7955 19.96308
355.2776 18.64015
355.7597 17.66008
356.2418 16.80513
356.7239 15.68185
357.2061 14.04317
357.6882 12.64205
358.1703 11.59779
358.6524 10.67437
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362.9914 3.194366
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363.9557 2.162697
364.4378 1.406197
364.9199 0.5472030
365.4020 1.6541000E-02
365.8841 1.4351000E-02
366.3662 5.6984000E-02
366.8484 0.3784640
367.3305 0.8003620
367.8126 1.185684
368.2947 1.486320
368.7768 1.731720
369.2589 1.959084
369.7411 2.148720
370.2232 2.374725
370.7053 2.718781
371.1874 3.033356
371.6695 3.179085
372.1516 3.199226
372.6338 3.299278
373.1159 3.726837
373.5980 4.463707
374.0801 4.896118
374.5622 4.944977
375.0443 4.745544
375.5265 4.071358
376.0086 3.255096
376.4907 2.838402
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377.4549 3.846252
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378.9013 4.236526
379.3834 3.841797
379.8655 3.488892
380.3476 3.549988
380.8297 4.091896
381.3119 4.672821
381.7940 4.874283
382.2761 4.700676
382.7582 4.332802
383.2403 3.686386
383.7224 2.961273
384.2046 2.149330
384.6867 1.343536
385.1688 0.8470990
385.6509 1.029640
386.1330 1.605927
386.6151 1.941734
387.0973 2.011353
387.5794 1.930603
388.0615 1.700790
388.5436 1.372749
389.0257 1.009384
389.5078 0.6268540
389.9900 0.2033080
390.4721 0.3158190
390.9542 0.9155270
391.4363 1.450485
391.9184 1.852150
392.4005 2.193459
392.8827 2.564850
393.3648 2.962463
393.8469 3.408096
394.3290 3.759178
394.8111 4.211540
395.2932 5.166588
395.7754 6.731247
396.2575 8.378929
396.7396 9.684471
397.2217 10.65388
397.7038 11.55647
398.1859 12.30658
398.6681 13.09070
399.1501 13.97669
399.6323 14.99023
400.1144 16.20598
400.5965 17.65923
401.0786 19.33893
401.5607 21.22736
402.0428 23.48697
402.5250 25.63837
403.0071 27.46959
403.4892 29.21044
403.9713 31.08696
404.4534 33.14903
404.9355 35.38844
405.4177 37.82495
405.8998 40.50882
406.3819 43.05154
406.8640 45.25204
407.3461 47.50886
407.8282 50.11482
408.3104 52.95383
408.7925 55.73120
409.2746 58.29977
409.7567 60.65900
410.2388 62.85121
410.7209 64.64681
411.2031 66.56422
411.6852 68.81361
412.1673 71.11093
412.6494 73.28903
413.1315 75.26448
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