#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:00:37 +0300 (Thu, 26 Apr 2018) $
#$Revision: 595 $
#$URL: svn://172.16.1.111/rod/cif/2/31/00/2310003.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_2310003
loop_
_publ_author_name
'Cromer, D. T.'
'Kay, M. I.'
'Larson, A. C.'
_publ_section_title
;
 Refinement of the alum structures. II. X-ray and neutron diffraction of
 NaAl(SO4)2*12H2O, gamma alum Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              182
_journal_page_last               187
_journal_paper_doi               10.1107/S0365110X67000313
_journal_volume                  22
_journal_year                    1967
_chemical_compound_source        R110204
_chemical_formula_sum            'Al H24 Na O20 S2'
_chemical_name_mineral           Alum-(Na)
_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                   12.213
_cell_length_b                   12.213
_cell_length_c                   12.213
_cell_volume                     1821.659
_exptl_crystal_density_diffrn    1.671
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'Na Al S2 O20 H24'
_cod_database_code               9011065
_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            R110204.rod
_rod_data_source.block           3500000
_rod_database.code               2310003
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 9011065 COD http://www.crystallography.net/cod/9011065.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
103.6564 0.0000000E+00
104.1385 7.0281997E-02
104.6207 0.5697020
105.1028 1.867294
105.5849 3.234802
106.0670 4.274200
106.5491 5.326126
107.0313 6.847031
107.5134 8.925903
107.9955 11.11998
108.4776 12.94666
108.9597 14.30530
109.4418 15.60866
109.9240 16.92302
110.4061 18.36353
110.8882 19.98843
111.3703 21.81697
111.8524 23.60149
112.3345 24.84230
112.8167 25.06395
113.2988 25.35609
113.7809 25.95821
114.2630 26.71407
114.7451 27.44223
115.2272 28.05603
115.7094 28.62004
116.1915 29.19011
116.6736 30.04659
117.1557 30.75967
117.6378 30.37560
118.1199 29.35825
118.6021 28.35657
119.0842 27.01164
119.5663 25.45105
120.0484 23.95000
120.5305 22.71376
121.0126 21.43678
121.4948 19.78168
121.9769 17.65805
122.4590 15.56328
122.9411 14.28035
123.4232 13.55522
123.9053 12.47432
124.3875 10.34608
124.8696 7.604431
125.3517 5.509766
125.8338 4.458801
126.3159 3.764923
126.7980 2.892487
127.2802 1.879288
127.7623 0.9312740
128.2444 0.2178960
128.7265 0.2375490
129.2086 0.6506500
129.6907 1.193771
130.1729 1.575775
130.6550 1.537415
131.1371 1.100433
131.6192 0.5752110
132.1013 0.4333500
132.5834 1.047913
133.0656 1.304840
133.5477 1.153336
134.0298 0.7310640
134.5119 3.1357002E-02
134.9940 0.9215700
135.4761 1.943237
135.9583 2.603683
136.4404 2.391586
136.9225 2.457260
137.4046 2.902618
137.8867 3.614914
138.3688 4.531113
138.8510 5.648941
139.3331 6.902756
139.8152 8.077881
140.2973 9.195221
140.7794 10.23422
141.2615 11.20299
141.7437 12.09122
142.2258 12.84486
142.7079 13.33791
143.1900 13.72209
143.6721 14.31111
144.1542 15.17520
144.6364 16.17860
145.1185 17.27048
145.6006 18.49400
146.0827 19.53026
146.5648 20.05440
147.0469 20.35509
147.5291 20.68547
148.0112 21.09608
148.4933 21.63150
148.9754 22.46518
149.4575 23.96251
149.9396 25.10558
150.4218 25.59818
150.9039 25.61111
151.3860 25.33659
151.8681 24.84895
152.3502 24.17339
152.8323 23.58438
153.3145 22.94062
153.7966 22.54553
154.2787 22.75024
154.7608 23.25906
155.2429 23.51752
155.7250 23.05634
156.2072 21.80328
156.6893 20.66930
157.1714 19.63891
157.6535 18.67900
158.1356 17.86684
158.6177 17.15536
159.0999 16.32761
159.5820 15.12898
160.0641 13.45841
160.5462 12.20713
161.0283 11.56676
161.5104 11.21628
161.9926 11.02415
162.4747 10.96797
162.9568 10.74446
163.4389 9.941254
163.9210 8.587280
164.4031 7.314568
164.8853 6.110832
165.3674 5.082657
165.8495 4.468857
166.3316 4.379776
166.8137 4.486496
167.2958 4.535294
167.7780 4.529587
168.2601 4.450195
168.7422 4.277092
169.2243 4.019630
169.7064 3.677231
170.1885 2.996925
170.6707 2.594254
171.1528 2.917450
171.6349 3.854439
172.1170 4.920456
172.5991 5.764694
173.0812 6.379158
173.5634 6.945244
174.0455 7.324265
174.5276 7.772820
175.0097 8.394821
175.4918 9.195122
175.9739 10.12460
176.4561 11.16025
176.9382 12.37524
177.4203 13.46669
177.9024 14.15052
178.3845 14.93975
178.8666 16.16193
179.3488 17.82252
179.8309 19.67834
180.3130 21.38588
180.7951 22.85400
181.2772 24.36639
181.7593 26.02895
182.2415 27.66173
182.7236 29.17722
183.2057 30.54012
183.6878 31.68654
184.1699 32.49005
184.6520 32.63511
185.1342 33.05373
185.6163 33.99573
186.0984 35.10323
186.5805 36.06657
187.0626 36.80830
187.5447 37.26775
188.0269 37.28386
188.5090 36.81423
188.9911 36.34314
189.4732 35.96207
189.9553 35.63039
190.4374 35.32068
190.9196 35.10873
191.4017 34.83331
191.8838 34.20520
192.3659 33.24627
192.8480 32.22280
193.3301 31.24528
193.8123 30.29170
194.2944 29.28851
194.7765 28.25947
195.2586 27.11127
195.7407 25.69949
196.2228 24.02169
196.7050 22.42900
197.1871 21.28545
197.6692 20.56556
198.1513 19.62183
198.6334 18.15863
199.1155 16.55165
199.5977 14.95556
200.0798 13.40424
200.5619 12.06305
201.0440 11.19524
201.5261 10.91702
202.0082 10.53048
202.4904 9.731705
202.9725 8.837166
203.4546 7.931244
203.9367 7.108162
204.4188 6.484268
204.9009 6.322266
205.3831 6.961716
205.8652 7.055115
206.3473 6.027153
206.8294 4.894722
207.3115 4.221344
207.7936 4.064552
208.2758 4.101845
208.7579 4.003960
209.2400 3.569458
209.7221 3.527603
210.2042 4.044914
210.6863 4.752434
211.1685 5.460228
211.6506 6.122673
212.1327 6.741043
212.6148 7.305374
213.0969 7.795341
213.5790 8.322128
214.0612 8.901451
214.5433 9.457458
215.0254 9.907021
215.5075 10.25595
215.9896 10.60887
216.4717 11.13760
216.9539 12.02608
217.4360 12.64936
217.9181 12.79273
218.4002 12.74781
218.8823 12.83689
219.3644 13.14222
219.8466 13.46725
220.3287 13.50809
220.8108 13.19938
221.2929 13.01894
221.7750 13.14890
222.2571 13.37435
222.7393 13.42293
223.2214 13.22665
223.7035 12.94516
224.1856 12.77065
224.6677 12.69585
225.1498 12.64046
225.6320 12.66537
226.1141 12.67616
226.5962 12.48252
227.0783 11.99979
227.5604 11.46855
228.0425 11.11036
228.5247 10.89952
229.0068 10.75562
229.4889 10.71723
229.9710 10.72575
230.4531 10.62104
230.9352 10.33585
231.4174 10.05291
231.8995 9.876560
232.3816 9.802383
232.8637 9.844090
233.3458 10.11287
233.8279 10.51287
234.3101 10.72881
234.7922 10.72323
235.2743 10.56967
235.7564 10.25159
236.2385 9.839859
236.7206 9.474121
237.2028 9.256958
237.6849 9.155109
238.1670 9.016785
238.6491 8.846420
239.1312 8.619656
239.6133 8.302654
240.0955 7.936546
240.5776 7.575150
241.0597 7.247543
241.5418 6.950710
242.0239 6.687740
242.5060 6.451038
242.9882 6.264233
243.4703 6.158447
243.9524 6.092529
244.4345 6.005692
244.9166 5.860985
245.3987 5.674026
245.8809 5.541920
246.3630 5.671883
246.8451 5.568764
247.3272 4.961605
247.8093 4.124210
248.2914 3.424099
248.7736 3.067516
249.2557 2.957123
249.7378 2.701851
250.2199 2.125801
250.7020 1.612556
251.1841 1.189819
251.6663 0.8653980
252.1484 0.6789860
252.6305 0.6496240
253.1126 0.7141460
253.5947 0.6622620
254.0768 0.3452530
254.5590 8.8588998E-02
255.0411 8.6514004E-02
255.5232 0.1934930
256.0053 0.2374190
256.4874 0.2196620
256.9695 0.1697810
257.4517 0.1578060
257.9338 9.3414001E-02
258.4159 0.1948780
258.8980 0.8009760
259.3801 1.429703
259.8622 1.464216
260.3444 0.7050250
260.8265 0.3782960
261.3086 0.8993230
261.7907 0.4340630
262.2728 1.9375000E-02
262.7549 0.3406750
263.2371 0.6437190
263.7192 0.9611360
264.2013 1.304611
264.6834 1.457451
265.1655 1.011364
265.6476 0.5604520
266.1298 1.408031
266.6119 0.9213790
267.0940 1.3174000E-02
267.5761 0.4772590
268.0582 0.3861310
268.5403 4.9074002E-02
269.0225 0.1766220
269.5046 0.2788520
269.9867 0.2521930
270.4688 0.1051980
270.9509 0.4686990
271.4330 0.5422020
271.9152 0.2959210
272.3973 9.8021999E-02
272.8794 0.5512940
273.3615 1.060635
273.8436 1.253016
274.3257 0.7634810
274.8079 0.2075540
275.2900 0.1245570
275.7721 0.5184590
276.2542 0.9874210
276.7363 1.286184
277.2184 1.386042
277.7006 1.306637
278.1827 0.7386950
278.6648 0.2389510
279.1469 0.2633710
279.6290 0.7645260
280.1111 1.335859
280.5933 1.783762
281.0754 2.098320
281.5575 2.308756
282.0396 2.342443
282.5217 2.362049
283.0038 2.485069
283.4860 2.689695
283.9681 2.859015
284.4502 2.933332
284.9323 2.944023
285.4144 2.960659
285.8965 2.977900
286.3787 3.012522
286.8608 3.087221
287.3429 3.190351
287.8250 3.268057
288.3071 3.275143
288.7892 3.290150
289.2714 3.425894
289.7535 3.687727
290.2356 3.987396
290.7177 4.327068
291.1998 4.675264
291.6819 4.945757
292.1641 5.108124
292.6462 5.209545
293.1283 5.317032
293.6104 5.426304
294.0925 5.461466
294.5746 5.236084
295.0568 4.944445
295.5389 5.049313
296.0210 5.727358
296.5031 6.429543
296.9852 6.585196
297.4673 6.373125
297.9495 6.262522
298.4316 6.461353
298.9137 6.826429
299.3958 7.130816
299.8779 7.344444
300.3600 7.618874
300.8422 8.170321
301.3243 8.835758
301.8064 9.316492
302.2885 9.466394
302.7706 9.491768
303.2527 9.614969
303.7349 9.840715
304.2170 10.10704
304.6991 10.43069
305.1812 10.74875
305.6633 10.97354
306.1454 11.07596
306.6276 11.13900
307.1097 11.19008
307.5918 11.23373
308.0739 11.39196
308.5560 11.75596
309.0381 12.21448
309.5203 12.67074
310.0024 13.13520
310.4845 13.48047
310.9666 13.55651
311.4487 13.41967
311.9308 13.33861
312.4130 13.37118
312.8951 13.47169
313.3772 13.59151
313.8593 13.72191
314.3414 13.88411
314.8235 14.19646
315.3057 14.56223
315.7878 14.71097
316.2699 14.51506
316.7520 14.24770
317.2341 14.20762
317.7162 14.32585
318.1984 14.41563
318.6805 14.27308
319.1626 14.02092
319.6447 13.99973
320.1268 14.26094
320.6089 14.50559
321.0911 14.60032
321.5732 14.57238
322.0553 14.43195
322.5374 14.13892
323.0195 13.87948
323.5016 13.91694
323.9838 14.16923
324.4659 14.34028
324.9480 14.27850
325.4301 14.08168
325.9122 13.89741
326.3943 13.73136
326.8765 13.69410
327.3586 13.97784
327.8407 14.44485
328.3228 14.53464
328.8049 13.98391
329.2870 13.27758
329.7692 12.92437
330.2513 12.91917
330.7334 12.96242
331.2155 12.95667
331.6976 12.84433
332.1797 12.49532
332.6619 11.80499
333.1440 11.18010
333.6261 11.08960
334.1082 11.33144
334.5903 11.44000
335.0724 11.11644
335.5546 10.66472
336.0367 10.53797
336.5188 10.77719
337.0009 10.91897
337.4830 10.60708
337.9651 10.00015
338.4473 9.431511
338.9294 8.916378
339.4115 8.505640
339.8936 8.328547
340.3757 8.341461
340.8578 8.181091
341.3400 7.581430
341.8221 6.884394
342.3042 6.630520
342.7863 6.893248
343.2684 7.144384
343.7505 7.090446
344.2327 6.835451
344.7148 6.627813
345.1969 6.524805
345.6790 6.464815
346.1611 6.423740
346.6432 6.393547
347.1254 6.243826
347.6075 5.803158
348.0896 5.292393
348.5717 5.028225
349.0538 5.044657
349.5359 5.059422
350.0181 4.805361
350.5002 4.371490
350.9823 4.159286
351.4644 4.438206
351.9465 4.732777
352.4286 4.670935
352.9108 4.321575
353.3929 4.031895
353.8750 4.005558
354.3571 4.109375
354.8392 4.001762
355.3214 3.613773
355.8035 3.205566
356.2856 2.806652
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357.2498 2.275349
357.7319 2.278149
358.2141 2.390764
358.6962 2.554180
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359.6604 2.848913
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360.6246 1.970299
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361.5889 0.9982190
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363.0352 1.298426
363.5173 1.488365
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369.3027 0.9207800
369.7849 0.5629840
370.2670 0.2171670
370.7491 1.5743000E-02
371.2312 3.9282002E-02
371.7133 0.5716670
372.1954 0.7975270
372.6776 0.4409010
373.1597 3.3158999E-02
373.6418 6.6148996E-02
374.1239 0.1087590
374.6060 0.2731910
375.0881 0.1839290
375.5703 0.1458190
376.0524 0.2574370
376.5345 8.0711000E-02
377.0166 0.3657070
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379.4272 0.9414100
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381.3557 0.3683970
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384.2484 1.202213
384.7305 1.250759
385.2126 0.6003890
385.6947 2.2375001E-02
386.1768 0.2585280
386.6589 0.2782380
387.1411 0.1214900
387.6232 0.2011050
388.1053 0.6010000
388.5874 0.7339570
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389.5516 0.1750240
390.0338 0.1408600
390.5159 0.1885590
390.9980 0.2204190
391.4801 0.2073120
391.9622 0.1288660
392.4443 0.1267810
392.9265 0.6089120
393.4086 0.7770480
393.8907 0.2247370
394.3728 0.3431740
394.8549 0.4879740
395.3370 0.2789540
395.8192 4.5784000E-02
396.3013 7.9309996E-03
396.7834 0.1061100
397.2655 0.1706960
397.7476 0.2408260
398.2297 0.1742650
398.7119 0.3160400
399.1940 0.9238870
399.6761 1.215097
400.1582 0.9880870
400.6403 0.6254390
401.1224 0.5262700
401.6046 0.6740440
402.0867 0.7842600
402.5688 0.7289890
403.0509 0.6514850
403.5330 0.7165320
404.0151 0.9236240
404.4973 1.187555
404.9794 1.582561
405.4615 1.979164
405.9436 2.113230
406.4257 1.929735
406.9078 1.674881
407.3900 1.509058
407.8721 1.437679
408.3542 1.457062
408.8363 1.722050
409.3184 1.943106
409.8005 1.798555
410.2827 1.420364
410.7648 1.293184
411.2469 1.665335
411.7290 2.340343
412.2111 2.887827
412.6932 3.288145
413.1754 3.631914
413.6575 3.939957
414.1396 4.195154
414.6217 4.305510
415.1038 4.282312
415.5859 4.386576
416.0681 4.953533
416.5502 6.075111
417.0323 6.561213
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