#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:35:38 +0300 (Thu, 24 May 2018) $
#$Revision: 754 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000258.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_1000258
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 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            R070560.rod
_rod_data_source.block           3500000
_rod_database.code               1000258
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
169.5593 0.0000000E+00
170.0414 3.151733
170.5236 13.61206
171.0057 24.17151
171.4878 30.14624
171.9699 32.20068
172.4520 33.07788
172.9341 33.72949
173.4163 34.19739
173.8984 34.68176
174.3805 35.56348
174.8626 35.73157
175.3447 33.35425
175.8268 28.96619
176.3090 25.17273
176.7911 23.91736
177.2732 24.34534
177.7553 25.19531
178.2374 26.36133
178.7195 27.49841
179.2017 28.83679
179.6838 30.21716
180.1659 29.91504
180.6480 24.42834
181.1301 16.25879
181.6122 11.27063
182.0944 12.20349
182.5765 16.45398
183.0586 19.89380
183.5407 22.47827
184.0228 25.04395
184.5049 28.98206
184.9871 33.67053
185.4692 36.59399
185.9513 35.78101
186.4334 33.15540
186.9155 33.88708
187.3976 38.25879
187.8798 42.70215
188.3619 43.01282
188.8440 39.80310
189.3261 36.95850
189.8082 35.99426
190.2903 36.04602
190.7725 37.37439
191.2546 41.58984
191.7367 46.06921
192.2188 47.68225
192.7009 46.71277
193.1830 44.35876
193.6652 39.95105
194.1473 34.19019
194.6294 31.75598
195.1115 32.53821
195.5936 34.44287
196.0757 35.14758
196.5579 34.37451
197.0400 31.65479
197.5221 26.98059
198.0042 20.67383
198.4863 15.35205
198.9684 11.36914
199.4506 9.161011
199.9327 9.969116
200.4148 14.09644
200.8969 17.38367
201.3790 17.74854
201.8611 15.05298
202.3433 13.12231
202.8254 12.01050
203.3075 11.53894
203.7896 11.82007
204.2717 13.14526
204.7538 13.69446
205.2360 12.16370
205.7181 8.142456
206.2002 5.829224
206.6823 5.781616
207.1644 6.751221
207.6465 6.352661
208.1287 4.279053
208.6108 2.006836
209.0929 7.8130001E-03
209.5750 1.894409
210.0571 2.414307
210.5392 0.7801510
211.0214 1.587280
211.5035 1.383057
211.9856 2.270142
212.4677 5.910767
212.9498 8.071411
213.4319 8.592041
213.9140 8.060547
214.3962 6.070801
214.8783 3.280884
215.3604 1.344482
215.8425 0.5764160
216.3246 1.4893000E-02
216.8067 0.9146730
217.2889 2.469971
217.7710 2.882324
218.2531 3.043429
218.7352 0.9219970
219.2173 2.167236
219.6994 1.595459
220.1816 0.1927490
220.6637 1.121094
221.1458 0.8301633
221.6279 3.972900
222.1100 1.731201
222.5921 2.540405
223.0743 3.087158
223.5564 2.021362
224.0385 2.264744
224.5206 2.191713
225.0027 1.907593
225.4848 1.375000
225.9670 2.479492
226.4491 3.702620
226.9312 2.562622
227.4133 7.115479
227.8954 10.72180
228.3775 11.44482
228.8597 7.467773
229.3418 5.038086
229.8239 4.125977
230.3060 4.687744
230.7881 7.049561
231.2702 12.75574
231.7524 17.84949
232.2345 20.23779
232.7166 18.23755
233.1987 17.53564
233.6808 19.18933
234.1629 21.90918
234.6451 21.98157
235.1272 17.60986
235.6093 13.36340
236.0914 11.33252
236.5735 12.48486
237.0556 13.89075
237.5378 15.65381
238.0199 17.62585
238.5020 19.53137
238.9841 21.96252
239.4662 23.61584
239.9483 23.69006
240.4305 20.96094
240.9126 19.49133
241.3947 19.52478
241.8768 20.70105
242.3589 22.23108
242.8410 24.31934
243.3232 26.37231
243.8053 28.16394
244.2874 29.82947
244.7695 30.79163
245.2516 30.70251
245.7337 29.99854
246.2159 29.68115
246.6980 29.82471
247.1801 30.31836
247.6622 31.28845
248.1443 33.32922
248.6264 34.12390
249.1086 33.10010
249.5907 31.14355
250.0728 30.08777
250.5549 30.28845
251.0370 30.81506
251.5191 31.31238
252.0013 31.71289
252.4834 32.14233
252.9655 32.41992
253.4476 32.79358
253.9297 33.88867
254.4118 36.36377
254.8940 38.36145
255.3761 38.89246
255.8582 37.38782
256.3403 36.76196
256.8224 37.70117
257.3046 39.05859
257.7867 38.94812
258.2688 37.25305
258.7509 34.38184
259.2330 30.00806
259.7151 23.52649
260.1973 19.33948
260.6794 18.47095
261.1615 19.04370
261.6436 18.22961
262.1257 15.27661
262.6078 12.75317
263.0900 11.53955
263.5721 11.75146
264.0542 11.95117
264.5363 12.29932
265.0184 12.38928
265.5005 11.37585
265.9827 8.526978
266.4648 6.690552
266.9469 6.984863
267.4290 9.404053
267.9111 11.10596
268.3932 12.29724
268.8754 12.56287
269.3575 10.88318
269.8396 6.203247
270.3217 3.057739
270.8038 3.248779
271.2859 6.640259
271.7681 8.372070
272.2502 8.336426
272.7323 7.213989
273.2144 4.953491
273.6965 0.8898930
274.1786 0.9733890
274.6608 1.191162
275.1429 6.506348
275.6250 8.075073
276.1071 4.789551
276.5892 0.9200440
277.0714 0.9814450
277.5535 5.616455
278.0356 9.109863
278.5177 10.24646
278.9998 9.438843
279.4819 8.061646
279.9641 5.874268
280.4462 3.969116
280.9283 4.383545
281.4104 7.524536
281.8925 7.460449
282.3746 9.120061
282.8568 6.327637
283.3389 9.508667
283.8210 7.167358
284.3031 2.777832
284.7852 1.888184
285.2673 6.641724
285.7495 9.881592
286.2316 10.93787
286.7137 10.93091
287.1958 12.53235
287.6779 15.78845
288.1600 18.63135
288.6422 19.17773
289.1243 17.86292
289.6064 18.05457
290.0885 20.45178
290.5706 23.39136
291.0527 24.22485
291.5349 23.05396
292.0170 21.10779
292.4991 18.80212
292.9812 16.25586
293.4633 13.51428
293.9454 10.26941
294.4276 8.128052
294.9097 10.49646
295.3918 16.55798
295.8739 21.43311
296.3560 21.38049
296.8381 18.46167
297.3203 17.67200
297.8024 19.24036
298.2845 21.65161
298.7666 23.99438
299.2487 25.96277
299.7308 26.70898
300.2130 25.85669
300.6951 24.07202
301.1772 21.34509
301.6593 17.69604
302.1414 15.59741
302.6235 18.89099
303.1057 25.00623
303.5878 28.61938
304.0699 26.26636
304.5520 21.94397
305.0341 20.25171
305.5162 20.97021
305.9984 22.11145
306.4805 22.74231
306.9626 22.77710
307.4447 22.10681
307.9268 19.76477
308.4089 17.66479
308.8911 17.83740
309.3732 19.77087
309.8553 21.46472
310.3374 22.50146
310.8195 22.45703
311.3016 20.37866
311.7838 14.64111
312.2659 10.48438
312.7480 12.94983
313.2301 19.83386
313.7122 25.50696
314.1943 26.07178
314.6765 25.30090
315.1586 25.92737
315.6407 28.79980
316.1228 31.88538
316.6049 34.80798
317.0870 37.28638
317.5692 38.73389
318.0513 38.10522
318.5334 36.98169
319.0155 35.93127
319.4976 34.92761
319.9797 34.34155
320.4619 33.55823
320.9440 33.47900
321.4261 35.11169
321.9082 42.01038
322.3903 47.43335
322.8724 48.44031
323.3546 44.86047
323.8367 42.26953
324.3188 43.04126
324.8009 44.58203
325.2830 44.91174
325.7651 42.37451
326.2473 40.21692
326.7294 38.77942
327.2115 38.07263
327.6936 38.06384
328.1757 39.60632
328.6578 41.37500
329.1400 42.77808
329.6221 44.20447
330.1042 44.46936
330.5863 43.05798
331.0684 40.36853
331.5505 37.57910
332.0327 34.36047
332.5148 31.68579
332.9969 29.71582
333.4790 27.78723
333.9611 27.87659
334.4432 31.56567
334.9254 36.38257
335.4075 37.63550
335.8896 33.17932
336.3717 29.14172
336.8538 27.43750
337.3359 28.23132
337.8180 29.64844
338.3001 32.02307
338.7823 34.61035
339.2644 36.68542
339.7465 38.34204
340.2286 38.51001
340.7107 36.26062
341.1928 32.21777
341.6750 28.96851
342.1571 26.54822
342.6392 25.19958
343.1213 25.65320
343.6034 27.83325
344.0855 28.21667
344.5677 25.65491
345.0498 21.50940
345.5319 19.05420
346.0140 18.30908
346.4961 18.31531
346.9782 19.47925
347.4604 21.21619
347.9425 19.92322
348.4246 14.54187
348.9067 8.343384
349.3888 6.478271
349.8709 8.283325
350.3531 9.991089
350.8352 9.770630
351.3173 8.173096
351.7994 5.866455
352.2815 2.797852
352.7636 0.1535640
353.2458 0.9610600
353.7279 0.8769530
354.2100 0.2642820
354.6921 0.5942380
355.1742 1.834473
355.6563 4.933960
356.1385 9.457275
356.6206 11.25940
357.1027 12.80168
357.5848 7.556763
358.0669 12.50745
358.5490 5.956177
359.0312 1.863525
359.5133 4.685181
359.9954 3.536133
360.4775 1.723267
360.9596 0.1657710
361.4417 1.556641
361.9239 1.915039
362.4060 0.8059080
362.8881 0.2235110
363.3702 1.066040
363.8523 1.384888
364.3344 0.6550290
364.8166 3.404175
365.2987 6.639038
365.7808 7.195679
366.2629 4.723877
366.7450 1.881836
367.2271 3.346069
367.7093 7.632813
368.1914 8.055908
368.6735 9.436173
369.1556 8.642212
369.6377 9.362183
370.1198 4.782593
370.6020 1.914551
371.0841 2.163208
371.5662 2.813110
372.0483 2.321533
372.5304 0.7177730
373.0125 2.179199
373.4947 1.303955
373.9768 0.9852290
374.4589 2.598999
374.9410 3.513672
375.4231 3.802368
375.9052 3.393188
376.3874 2.194092
376.8695 0.8492430
377.3516 0.8806150
377.8337 0.5737113
378.3158 0.2685617
378.7979 1.532715
379.2801 1.147339
379.7622 2.402588
380.2443 4.891602
380.7264 6.936035
381.2085 8.503296
381.6906 9.697510
382.1728 10.15295
382.6549 10.10657
383.1370 11.20300
383.6191 14.10364
384.1012 17.59290
384.5833 19.65125
385.0655 20.41858
385.5476 20.97937
386.0297 21.62305
386.5118 22.59485
386.9939 24.46582
387.4760 27.34021
387.9582 30.65173
388.4403 34.05872
388.9224 37.55139
389.4045 41.07446
389.8866 46.41821
390.3687 50.58972
390.8509 49.94958
391.3330 44.90527
391.8151 40.06653
392.2972 38.41846
392.7793 38.19214
393.2614 37.65063
393.7436 35.81055
394.2257 34.35132
394.7078 34.01758
395.1899 34.61951
395.6720 35.65649
396.1541 38.82446
396.6363 40.94495
397.1184 39.91113
397.6005 33.92529
398.0826 29.85815
398.5647 29.60083
399.0468 31.52917
399.5290 33.66553
400.0111 37.76392
400.4932 39.99817
400.9753 38.67554
401.4574 33.81079
401.9395 31.29785
402.4217 31.54578
402.9038 33.64563
403.3859 37.44141
403.8680 44.67957
404.3501 49.26270
404.8322 49.90039
405.3144 47.99817
405.7965 47.14465
406.2786 47.45300
406.7607 48.41309
407.2428 49.89270
407.7249 51.91333
408.2071 54.18530
408.6892 56.84351
409.1713 59.38098
409.6534 61.09570
410.1355 62.00647
410.6176 62.61536
411.0998 62.71631
411.5819 63.01855
412.0640 65.24475
412.5461 69.34058
413.0282 74.28931
413.5103 80.66162
413.9925 87.04419
414.4746 90.01477
414.9567 88.07263
415.4388 84.89490
415.9209 85.42151
416.4030 89.12549
416.8852 92.96106
417.3673 93.77368
417.8494 94.39160
418.3315 97.58423
418.8136 103.4503
419.2957 109.2402
419.7779 113.1973
420.2600 116.5265
420.7421 120.2750
421.2242 125.3143
421.7063 130.2140
422.1884 133.8755
422.6706 136.7126
423.1527 141.1309
423.6348 150.7317
424.1169 160.0336
424.5990 166.4182
425.0811 168.3135
425.5633 170.0583
426.0454 171.6801
426.5275 173.2356
427.0096 174.6766
427.4917 176.8666
427.9738 178.7635
428.4560 179.8688
428.9381 180.0706
429.4202 179.9829
429.9023 179.3033
430.3844 179.0378
430.8665 180.0415
431.3487 182.6267
431.8308 184.6394
432.3129 186.2393
432.7950 186.6309
433.2771 182.7920
433.7592 174.5200
434.2414 168.2927
434.7235 168.5632
435.2056 173.4529
435.6877 175.0964
436.1698 173.2529
436.6519 170.9255
437.1341 170.8977
437.6162 172.7310
438.0983 175.4185
438.5804 179.1567
439.0625 182.9832
439.5446 184.8191
440.0268 185.5237
440.5089 188.1938
440.9910 196.2263
441.4731 206.1160
441.9552 215.2805
442.4373 223.4973
442.9195 230.0500
443.4016 232.0010
443.8837 232.9160
444.3658 237.1331
444.8479 248.1262
445.3300 260.4155
445.8122 272.6294
446.2943 284.6797
446.7764 297.1135
447.2585 311.7031
447.7406 325.3672
448.2227 336.3892
448.7049 342.3821
449.1870 350.2358
449.6691 361.5254
450.1512 373.8569
450.6333 382.8091
451.1154 386.0750
451.5976 391.0869
452.0797 400.0427
452.5618 412.7046
453.0439 425.7390
453.5260 439.4485
454.0081 451.8179
454.4903 460.9041
454.9724 466.6694
455.4545 471.3945
455.9366 474.8958
456.4187 478.3235
456.9008 484.1201
457.3830 492.0017
457.8651 499.0769
458.3472 504.8628
458.8293 508.7844
459.3114 509.5176
459.7935 507.0737
460.2757 503.1545
460.7578 498.1318
461.2399 492.7935
461.7220 488.3738
462.2041 485.8257
462.6862 483.0676
463.1684 479.9697
463.6505 475.6445
464.1326 468.1006
464.6147 453.6042
465.0968 438.1584
465.5789 425.1516
466.0611 414.9255
466.5432 404.0649
467.0253 392.5022
467.5074 380.1626
467.9895 367.0115
468.4716 351.5293
468.9538 336.8813
469.4359 323.4177
469.9180 311.0720
470.4001 299.7842
470.8822 290.7144
471.3643 280.4775
471.8465 267.0437
472.3286 249.8201
472.8107 236.5020
473.2928 228.2153
473.7749 221.5574
474.2570 212.5422
474.7392 201.1050
475.2213 191.9485
475.7034 187.1008
476.1855 184.0513
476.6676 176.6533
477.1497 165.4019
477.6319 155.2795
478.1140 149.1946
478.5961 145.7986
479.0782 144.2593
479.5603 144.7949
480.0424 143.6279
480.5246 135.6670
481.0067 124.7207
481.4888 116.0601
481.9709 112.9866
482.4530 110.1367
482.9352 103.8264
483.4173 95.54785
483.8994 89.76807
484.3815 91.06958
484.8636 92.93970
485.3457 91.78394
485.8279 85.87134
486.3100 80.66553
486.7921 77.80078
487.2742 75.63599
487.7563 72.76562
488.2384 68.10181
488.7206 64.56372
489.2027 62.96826
489.6848 62.43945
490.1669 60.50635
490.6490 57.09570
491.1311 53.61719
491.6133 50.45630
492.0954 47.29688
492.5775 43.73291
493.0596 39.57080
493.5417 36.27051
494.0238 36.64038
494.5060 39.54224
494.9881 39.20215
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1303.016 0.0000000E+00
