#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:43:22 +0300 (Thu, 26 Apr 2018) $
#$Revision: 530 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000082.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_1000082
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Ivanova, A. G.'
'Chukanov, N. V.'
'Verin, I. A.'
_publ_section_title
;
 Crystal structure of alloriite Locality: Sabatino volcanic complex,
 Latium, Italy
;
_journal_name_full               'Doklady Earth Sciences'
_journal_page_first              815
_journal_page_last               819
_journal_paper_doi               10.1134/S1028334X07050340
_journal_volume                  415
_journal_year                    2007
_chemical_compound_source        R070560
_chemical_formula_sum
'C0.31 H18 Al12 Ca2.23 Cl0.17 K2.16 Na11.61 O61.79 S2.7 Si12'
_chemical_name_mineral           Alloriite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.892
_cell_length_b                   12.892
_cell_length_c                   21.340
_cell_volume                     3071.607
_exptl_crystal_density_diffrn    2.384
_cod_original_formula_sum
'Si12 Al12 O61.79 Ca2.23 K2.16 Na11.61 S2.7 C.31 Cl.17 H18'
_cod_database_code               9013996
_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            R070560.rod
_rod_data_source.block           3500000
_rod_database.code               1000082
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 9013996 COD http://www.crystallography.net/cod/9013996.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
91.53320 0.0000000E+00
92.01532 2.827637
92.49744 0.1752930
92.97955 19.84607
93.46167 44.36548
93.94379 56.88184
94.42590 64.89819
94.90802 71.11169
95.39014 75.60693
95.87225 78.80054
96.35437 78.96313
96.83649 76.27600
97.31860 72.36658
97.80072 68.12146
98.28284 62.84521
98.76495 55.46484
99.24707 47.60608
99.72919 39.30640
100.2113 31.95300
100.6934 24.91711
101.1755 18.74524
101.6577 13.79468
102.1398 10.25049
102.6219 8.447144
103.1040 6.923950
103.5861 6.034912
104.0682 5.693359
104.5504 7.608643
105.0325 7.756836
105.5146 6.856689
105.9967 8.085815
106.4788 11.07373
106.9609 11.96094
107.4431 10.42883
107.9252 8.332642
108.4073 6.985107
108.8894 7.180542
109.3715 8.080933
109.8536 7.913330
110.3358 6.026245
110.8179 4.094116
111.3000 3.205200
111.7821 3.269653
112.2642 3.188110
112.7463 2.132080
113.2285 1.063354
113.7106 1.088867
114.1927 2.642944
114.6748 4.619507
115.1569 5.602173
115.6390 5.540771
116.1212 4.466431
116.6033 0.9793700
117.0854 2.877686
117.5675 4.819946
118.0496 3.506470
118.5317 0.1956790
119.0139 2.162354
119.4960 0.3687740
119.9781 1.205078
120.4602 2.027344
120.9423 2.077393
121.4244 1.456421
121.9066 7.5928003E-02
122.3887 2.221924
122.8708 3.155273
123.3529 1.650024
123.8350 0.1358640
124.3171 0.3018800
124.7993 0.3383790
125.2814 1.433105
125.7635 2.418701
126.2456 3.267578
126.7277 3.775269
127.2098 2.648193
127.6920 1.751221
128.1741 3.568481
128.6562 8.967651
129.1383 15.21094
129.6204 18.82605
130.1025 20.15796
130.5847 20.89612
131.0668 21.44690
131.5489 21.88062
132.0310 22.44031
132.5131 23.17700
132.9952 24.08606
133.4774 25.07239
133.9595 26.14441
134.4416 27.46423
134.9237 29.02393
135.4058 30.74524
135.8879 33.36096
136.3701 37.54797
136.8522 42.37195
137.3343 47.98267
137.8164 54.33850
138.2985 60.09998
138.7806 62.67590
139.2628 59.37610
139.7449 57.74963
140.2270 59.40369
140.7091 62.35938
141.1912 65.09119
141.6733 66.94653
142.1555 67.88342
142.6376 67.72437
143.1197 65.81482
143.6018 63.51196
144.0839 60.85059
144.5660 57.74976
145.0482 54.02527
145.5303 49.55200
146.0124 44.49402
146.4945 40.14404
146.9766 36.64221
147.4587 33.55493
147.9409 30.96277
148.4230 28.73535
148.9051 26.26477
149.3872 23.26013
149.8693 19.64844
150.3514 17.67163
150.8336 18.76819
151.3157 20.71643
151.7978 21.38513
152.2799 20.53662
152.7620 19.78625
153.2441 21.10913
153.7263 23.37048
154.2084 24.55249
154.6905 23.33020
155.1726 20.72656
155.6547 18.92017
156.1368 18.04492
156.6190 17.81665
157.1011 18.29175
157.5832 19.17957
158.0653 19.89087
158.5474 19.90735
159.0295 19.30859
159.5117 19.17407
159.9938 19.95972
160.4759 20.77393
160.9580 21.37219
161.4401 21.73425
161.9222 21.86475
162.4044 21.62366
162.8865 20.80542
163.3686 20.84058
163.8507 22.51526
164.3328 24.30737
164.8149 25.44946
165.2971 25.95691
165.7792 26.41870
166.2613 27.64514
166.7434 30.28955
167.2255 31.73511
167.7076 31.70483
168.1898 30.85095
168.6719 29.28442
169.1540 27.14392
169.6361 25.09619
170.1182 24.07300
170.6003 24.41870
171.0825 25.01416
171.5646 26.09814
172.0467 27.37854
172.5288 28.49512
173.0109 29.32666
173.4930 29.96838
173.9752 30.54810
174.4573 31.03552
174.9394 31.23462
175.4215 31.18665
175.9036 31.13855
176.3857 31.43738
176.8679 32.15149
177.3500 32.59448
177.8321 31.81897
178.3142 29.78931
178.7963 27.72412
179.2784 26.25708
179.7606 25.39661
180.2427 25.03650
180.7248 25.60059
181.2069 26.19019
181.6890 26.00049
182.1711 24.95679
182.6533 23.67834
183.1354 22.45569
183.6175 21.18835
184.0996 20.71985
184.5817 22.35254
185.0638 24.17432
185.5460 25.22620
186.0281 25.31189
186.5102 24.56934
186.9923 23.01672
187.4744 20.29895
187.9565 17.62537
188.4387 14.05762
188.9208 11.19324
189.4029 10.70410
189.8850 12.97522
190.3671 16.44006
190.8492 18.04810
191.3314 16.21692
191.8135 14.98535
192.2956 15.33350
192.7777 15.96411
193.2598 15.73950
193.7419 14.21912
194.2241 11.75610
194.7062 9.177002
195.1883 4.706421
195.6704 2.288025
196.1525 3.309448
196.6346 6.034973
197.1168 8.851074
197.5989 11.12878
198.0810 12.50494
198.5631 11.57288
199.0452 5.647827
199.5273 1.101318
200.0095 0.6306760
200.4916 0.3744510
200.9737 0.6647950
201.4558 2.099609
201.9379 3.715332
202.4200 4.875000
202.9022 5.501953
203.3843 6.071594
203.8664 6.624451
204.3485 7.097717
204.8306 7.620789
205.3127 8.472839
205.7949 9.281189
206.2770 9.150452
206.7591 7.637085
207.2412 6.100952
207.7233 5.241028
208.2054 5.043762
208.6876 5.476196
209.1697 7.266296
209.6518 9.029907
210.1339 8.752502
210.6160 5.870972
211.0981 2.498779
211.5803 7.8918003E-02
212.0624 2.000916
212.5445 2.940857
213.0266 2.078491
213.5087 0.4806520
213.9908 0.9583740
214.4730 2.133118
214.9551 3.086731
215.4372 3.932190
215.9193 4.733459
216.4014 4.821716
216.8836 2.723999
217.3657 0.5869750
217.8478 8.2213998E-02
218.3299 1.641113
218.8120 3.944702
219.2941 5.174805
219.7763 5.002136
220.2584 4.794922
220.7405 4.360291
221.2226 4.229858
221.7047 5.194214
222.1868 7.387207
222.6690 9.599731
223.1511 9.603577
223.6332 5.792480
224.1153 3.428772
224.5974 3.614014
225.0795 4.799988
225.5617 6.255676
226.0438 7.665222
226.5259 8.644348
227.0080 8.335938
227.4901 5.320313
227.9722 3.682007
228.4544 4.671021
228.9365 6.213928
229.4186 6.507751
229.9007 5.126221
230.3828 3.179810
230.8649 2.657471
231.3471 4.895447
231.8292 6.476929
232.3113 6.911011
232.7934 7.031494
233.2755 7.534851
233.7576 8.605042
234.2398 9.938049
234.7219 11.06317
235.2040 12.17596
235.6861 12.59235
236.1682 11.24261
236.6503 9.776184
237.1325 9.966309
237.6146 12.22302
238.0967 15.22314
238.5788 16.99109
239.0609 16.86682
239.5430 16.90601
240.0252 17.75793
240.5073 18.51147
240.9894 17.84766
241.4715 15.45935
241.9536 12.96368
242.4357 12.75464
242.9179 15.55768
243.4000 17.44928
243.8821 17.64142
244.3642 16.94629
244.8463 16.17041
245.3284 15.46381
245.8106 14.71503
246.2927 13.63434
246.7748 12.17346
247.2569 11.31689
247.7390 11.78180
248.2211 12.69171
248.7033 12.95172
249.1854 12.35693
249.6675 11.46625
250.1496 10.99786
250.6317 10.82190
251.1138 9.925781
251.5960 6.813782
252.0781 3.388611
252.5602 2.726746
253.0423 5.599670
253.5244 8.359619
254.0065 7.013489
254.4887 2.933899
254.9708 0.2274780
255.4529 1.170410
255.9350 0.8471070
256.4171 0.4722900
256.8992 9.9303998E-02
257.3813 0.3068240
257.8635 1.008423
258.3456 1.767639
258.8277 2.077759
259.3098 1.639465
259.7919 0.7558590
260.2740 0.3411250
260.7562 1.821472
261.2383 2.814148
261.7204 2.278564
262.2025 1.091797
262.6846 0.3240970
263.1667 0.4458620
263.6489 0.9175420
264.1310 0.9179080
264.6131 0.3107300
265.0952 0.1390990
265.5773 7.4584998E-02
266.0594 0.5421750
266.5416 0.8830570
267.0237 0.9540410
267.5058 0.9435420
267.9879 1.313843
268.4700 2.303223
268.9521 2.580750
269.4343 0.5872190
269.9164 1.661194
270.3985 2.656738
270.8806 2.092957
271.3627 0.9213260
271.8448 5.0659001E-02
272.3270 0.5709840
272.8091 0.7752080
273.2912 0.4364010
273.7733 0.2948000
274.2554 1.528564
274.7375 3.242798
275.2197 4.937012
275.7018 5.976990
276.1839 6.243835
276.6660 6.688049
277.1481 7.922485
277.6302 8.986389
278.1124 9.326782
278.5945 8.942932
279.0766 8.263428
279.5587 7.504761
280.0408 6.579163
280.5229 6.421997
281.0051 7.641968
281.4872 9.198120
281.9693 11.23285
282.4514 13.39020
282.9335 14.69226
283.4156 13.74341
283.8978 10.45557
284.3799 9.124390
284.8620 11.99200
285.3441 14.64612
285.8262 15.01709
286.3083 13.98041
286.7905 13.64435
287.2726 15.75934
287.7547 19.96521
288.2368 22.79388
288.7189 22.75201
289.2010 23.06360
289.6832 25.01447
290.1653 27.77838
290.6474 30.11688
291.1295 31.31750
291.6116 31.56812
292.0938 31.53119
292.5759 30.63940
293.0580 30.32257
293.5401 31.00452
294.0222 32.28766
294.5043 33.66534
294.9865 34.90906
295.4686 36.31323
295.9507 38.80603
296.4328 44.06622
296.9149 47.29150
297.3970 46.29340
297.8792 44.22894
298.3613 43.93695
298.8434 46.23828
299.3255 49.74377
299.8076 52.23254
300.2897 53.51953
300.7719 54.09711
301.2540 53.77667
301.7361 53.03839
302.2182 51.69287
302.7003 49.96820
303.1824 48.85724
303.6646 49.87482
304.1467 53.97998
304.6288 56.70557
305.1109 57.00262
305.5930 56.93890
306.0751 57.65607
306.5573 58.97278
307.0394 59.85211
307.5215 59.20929
308.0036 56.88562
308.4857 55.26184
308.9678 54.46881
309.4500 54.26996
309.9321 55.31683
310.4142 56.91888
310.8963 57.62994
311.3784 56.26007
311.8605 53.22101
312.3427 51.94318
312.8248 54.60187
313.3069 56.51068
313.7890 56.02393
314.2711 54.64276
314.7532 54.57434
315.2354 56.97357
315.7175 60.71710
316.1996 62.51727
316.6817 61.05200
317.1638 59.60718
317.6459 58.52313
318.1281 57.61847
318.6102 56.69434
319.0923 55.79565
319.5744 55.07312
320.0565 54.61444
320.5386 54.22766
321.0208 54.51154
321.5029 55.61835
321.9850 57.07184
322.4671 58.83081
322.9492 60.71863
323.4313 62.26428
323.9135 63.08557
324.3956 63.25128
324.8777 62.89075
325.3598 61.42578
325.8419 59.81335
326.3240 58.33289
326.8062 56.99780
327.2883 55.76685
327.7704 54.35828
328.2525 52.79028
328.7346 51.89874
329.2167 52.36987
329.6989 52.61511
330.1810 52.34412
330.6631 51.58838
331.1452 50.31018
331.6273 48.40979
332.1094 46.20398
332.5916 44.78351
333.0737 44.64014
333.5558 44.48718
334.0379 43.86621
334.5200 43.24591
335.0021 43.24194
335.4843 44.02124
335.9664 44.93860
336.4485 44.87103
336.9306 43.40369
337.4127 42.17017
337.8948 41.39539
338.3770 40.80048
338.8591 40.24194
339.3412 39.70105
339.8233 39.26868
340.3055 39.17725
340.7876 39.51624
341.2697 39.29474
341.7518 38.17511
342.2339 36.77332
342.7160 34.65228
343.1982 32.40161
343.6803 31.40717
344.1624 33.13800
344.6445 36.79584
345.1266 38.28253
345.6087 36.69427
346.0909 34.46448
346.5730 31.72992
347.0551 29.08435
347.5372 27.14502
348.0193 26.16315
348.5014 25.89044
348.9836 26.04816
349.4657 26.92987
349.9478 27.25323
350.4299 26.47540
350.9120 25.13354
351.3941 23.34015
351.8763 21.15112
352.3584 19.17657
352.8405 18.08075
353.3226 17.87244
353.8047 18.03748
354.2868 19.07281
354.7690 19.87122
355.2511 19.55798
355.7332 18.34155
356.2153 17.17609
356.6974 17.17499
357.1795 17.80475
357.6617 16.54248
358.1438 12.00507
358.6259 8.462341
359.1080 9.385498
359.5901 12.63983
360.0722 14.83350
360.5544 14.43579
361.0365 12.83435
361.5186 11.87085
362.0007 11.60205
362.4828 11.61377
362.9649 12.27466
363.4471 12.80231
363.9292 12.10260
364.4113 9.781372
364.8934 7.497070
365.3755 6.503296
365.8576 6.654968
366.3398 7.281921
366.8219 8.599915
367.3040 9.791138
367.7861 9.807373
368.2682 8.775208
368.7503 7.953857
369.2325 7.929138
369.7146 8.407654
370.1967 9.092957
370.6788 10.07239
371.1609 10.52649
371.6430 9.290710
372.1252 6.967834
372.6073 5.620178
373.0894 6.350037
373.5715 7.481934
374.0536 7.956665
374.5357 7.767151
375.0179 6.720276
375.5000 4.420288
375.9821 1.484863
376.4642 0.6270140
376.9463 1.684875
377.4284 2.574402
377.9106 3.793579
378.3927 5.012390
378.8748 5.638000
379.3569 5.496826
379.8390 4.843933
380.3211 3.823547
380.8033 2.269165
381.2854 1.414368
381.7675 2.034851
382.2496 2.894531
382.7317 3.056641
383.2138 2.477112
383.6960 1.512878
384.1781 0.2965700
384.6602 1.097778
385.1423 1.665344
385.6244 0.3557740
386.1065 0.4640500
386.5887 0.2813110
387.0708 1.980347
387.5529 3.585327
388.0350 4.637268
388.5171 5.380188
388.9992 6.358582
389.4814 7.876526
389.9635 9.164917
390.4456 10.68317
390.9277 11.68408
391.4098 11.23499
391.8919 9.409607
392.3741 7.373291
392.8562 6.443970
393.3383 6.898315
393.8204 6.293945
394.3025 2.866455
394.7846 0.2821660
395.2668 0.3607180
395.7489 2.137878
396.2310 3.734314
396.7131 4.050720
397.1952 3.430481
397.6773 3.035217
398.1595 2.765686
398.6416 2.925659
399.1237 3.975891
399.6058 5.155334
400.0879 5.951904
400.5700 6.197083
401.0522 5.823730
401.5343 4.487244
402.0164 1.928284
402.4985 3.8573999E-02
402.9806 2.225342
403.4627 2.845032
403.9449 0.1602170
404.4270 4.792725
404.9091 9.464844
405.3912 12.52332
405.8733 14.03821
406.3554 13.84906
406.8376 11.00482
407.3197 8.822388
407.8018 9.295349
408.2839 10.77618
408.7660 11.52795
409.2481 11.00818
409.7303 10.48120
410.2124 11.60175
410.6945 14.21765
411.1766 15.76617
411.6587 14.84070
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