#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:41:50 +0300 (Thu, 07 Jun 2018) $
#$Revision: 931 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000402.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_1000402
loop_
_publ_author_name
'Armstrong, J. A.'
'Friis, H.'
'Lieb, A.'
'Finch, A. A.'
'Weller, M. T.'
_publ_section_title
;
 Combined single-crystal X-ray and neutron powder diffraction structure
 analysis exemplified through full structure determinations of framework
 and layer beryllate minerals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              519
_journal_page_last               526
_journal_paper_doi               10.2138/am.2010.3276
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Ilimaussaq alkaline complex, South Greenland'
_chemical_formula_sum            'Al Be3 Ca4 H3 O28 Si9'
_chemical_name_mineral           Bavenite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   23.1965
_cell_length_b                   4.9741
_cell_length_c                   19.4221
_cell_volume                     2240.955
_exptl_crystal_density_diffrn    2.721
_cod_original_formula_sum        'Ca4 Si9 Be3 Al O28 H3'
_cod_database_code               9016164
_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            R060065.rod
_rod_data_source.block           3500000
_rod_database.code               1000402
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 9016164 COD http://www.crystallography.net/cod/9016164.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
163.3096 0.0000000E+00
163.7917 2.151031
164.2738 2.780121
164.7559 0.9638060
165.2380 0.1103820
165.7201 1.128876
166.2023 2.645538
166.6844 3.338928
167.1665 3.213684
167.6486 3.112701
168.1307 3.438446
168.6128 4.028229
169.0949 4.692963
169.5771 5.328125
170.0592 6.196686
170.5413 7.433868
171.0234 8.985535
171.5055 10.39182
171.9876 11.60080
172.4698 12.46335
172.9519 12.70114
173.4340 11.80710
173.9161 10.44724
174.3982 9.242249
174.8803 8.185699
175.3625 7.389526
175.8446 7.197571
176.3267 8.176117
176.8088 9.633453
177.2909 9.939880
177.7730 9.968353
178.2552 10.43289
178.7373 11.19473
179.2194 11.82516
179.7015 12.04156
180.1836 12.07468
180.6657 12.15497
181.1479 12.56567
181.6300 13.08600
182.1121 13.28058
182.5942 13.09988
183.0763 12.57446
183.5584 11.54721
184.0406 10.09341
184.5227 8.750183
185.0048 7.952698
185.4869 7.536102
185.9690 7.033356
186.4511 6.421539
186.9333 5.626465
187.4154 4.416351
187.8975 2.806366
188.3796 1.209930
188.8617 0.3236390
189.3438 1.685486
189.8260 2.295105
190.3081 1.871338
190.7902 0.8919680
191.2723 0.3296810
191.7544 0.1890260
192.2365 0.1862790
192.7187 0.2558900
193.2008 0.3541260
193.6829 7.4646004E-02
194.1650 0.6534730
194.6471 1.821136
195.1292 3.633057
195.6114 6.185730
196.0935 8.506165
196.5756 9.407745
197.0577 8.917114
197.5398 9.230591
198.0219 11.06384
198.5041 13.86539
198.9862 15.40903
199.4683 15.52646
199.9504 15.20633
200.4325 15.23529
200.9146 15.62015
201.3968 16.09430
201.8789 16.68552
202.3610 17.31384
202.8431 17.62457
203.3252 17.63925
203.8073 17.28464
204.2895 16.27872
204.7716 14.47662
205.2537 13.17679
205.7358 12.66922
206.2179 12.89993
206.7000 13.50348
207.1822 14.52283
207.6643 15.82809
208.1464 17.41583
208.6285 19.41559
209.1106 21.05432
209.5927 21.93237
210.0749 22.17813
210.5570 23.46347
211.0391 26.08578
211.5212 29.13837
212.0033 31.70282
212.4854 33.54163
212.9676 35.72305
213.4497 38.59183
213.9318 42.11578
214.4139 45.36349
214.8960 48.53259
215.3781 51.15323
215.8603 52.70337
216.3424 52.88138
216.8245 52.83463
217.3066 52.83517
217.7887 52.87894
218.2708 52.51846
218.7529 51.73428
219.2351 50.57324
219.7172 49.02573
220.1993 46.85767
220.6814 44.87134
221.1635 43.37238
221.6456 42.24710
222.1278 41.15088
222.6099 39.98950
223.0920 38.94766
223.5741 38.29068
224.0562 38.06104
224.5383 38.03421
225.0205 38.12314
225.5026 38.31793
225.9847 39.02356
226.4668 40.61838
226.9489 42.30960
227.4310 43.15567
227.9132 42.66803
228.3953 42.39719
228.8774 42.61926
229.3595 43.34494
229.8416 44.46460
230.3237 46.11551
230.8059 48.04657
231.2880 50.04944
231.7701 52.22385
232.2522 54.34460
232.7343 56.80902
233.2164 59.72668
233.6986 60.08939
234.1807 56.70917
234.6628 51.97488
235.1449 48.15588
235.6270 45.31699
236.1091 43.35541
236.5913 42.48938
237.0734 42.75226
237.5555 42.60272
238.0376 41.72894
238.5197 40.75522
239.0018 40.30270
239.4840 40.65128
239.9661 40.99011
240.4482 41.17218
240.9303 41.19980
241.4124 41.29523
241.8945 41.42700
242.3767 41.66098
242.8588 42.14691
243.3409 43.36832
243.8230 43.89230
244.3051 43.13806
244.7872 41.18008
245.2694 40.42319
245.7515 41.58942
246.2336 43.14359
246.7157 43.75473
247.1978 42.89758
247.6799 42.05273
248.1621 41.40686
248.6442 40.94467
249.1263 40.61868
249.6084 40.78229
250.0905 40.81992
250.5726 40.12756
251.0548 38.12811
251.5369 36.64795
252.0190 36.04355
252.5011 36.15240
252.9832 35.90164
253.4653 35.15485
253.9475 34.29376
254.4296 33.53625
254.9117 32.85764
255.3938 32.50082
255.8759 32.51871
256.3580 32.79742
256.8401 32.83807
257.3223 32.45325
257.8044 32.09827
258.2865 32.20715
258.7686 33.28003
259.2507 33.42007
259.7328 31.94180
260.2150 29.43390
260.6971 28.35226
261.1792 29.25296
261.6613 30.62103
262.1434 31.66150
262.6255 32.42108
263.1077 32.71179
263.5898 32.50577
264.0719 31.83527
264.5540 30.63071
265.0361 28.47632
265.5182 26.65659
266.0004 25.99777
266.4825 26.91464
266.9646 27.39508
267.4467 27.23517
267.9288 26.63226
268.4109 26.04749
268.8931 25.39066
269.3752 24.93726
269.8573 24.84207
270.3394 25.15735
270.8215 25.60046
271.3036 26.28931
271.7858 26.98328
272.2679 27.03864
272.7500 26.25146
273.2321 25.58856
273.7142 25.50525
274.1964 26.05792
274.6785 26.79077
275.1606 27.80902
275.6427 28.87415
276.1248 29.46039
276.6069 29.42413
277.0891 29.67328
277.5712 30.70154
278.0533 32.52252
278.5354 34.04126
279.0175 35.23248
279.4996 36.16656
279.9818 37.05157
280.4639 37.94183
280.9460 38.13580
281.4281 37.15851
281.9102 35.13922
282.3923 33.44672
282.8745 32.11169
283.3566 30.99164
283.8387 30.14270
284.3208 29.58130
284.8029 28.38300
285.2850 25.86896
285.7672 22.50903
286.2493 20.64532
286.7314 20.48914
287.2135 20.59680
287.6956 19.31329
288.1777 16.75562
288.6599 14.75366
289.1420 13.90015
289.6241 13.80865
290.1062 13.34167
290.5883 12.46765
291.0704 11.68811
291.5526 11.70001
292.0347 12.29236
292.5168 12.15918
292.9989 10.71698
293.4810 8.794128
293.9631 8.097107
294.4453 8.571594
294.9274 9.191345
295.4095 9.317444
295.8916 8.993774
296.3737 8.276001
296.8558 7.035522
297.3380 5.683228
297.8201 4.823364
298.3022 4.403015
298.7843 4.098022
299.2664 3.815186
299.7485 3.499634
300.2307 3.029785
300.7128 2.387695
301.1949 1.650818
301.6770 0.8916020
302.1591 0.1142580
302.6412 0.6830440
303.1234 1.614319
303.6055 2.516174
304.0876 3.262817
304.5697 3.868896
305.0518 4.031494
305.5339 2.988953
306.0161 1.289001
306.4982 0.1006470
306.9803 0.2760010
307.4624 1.039185
307.9445 1.802490
308.4266 2.557556
308.9088 2.917725
309.3909 2.334106
309.8730 1.245300
310.3551 0.2802120
310.8372 0.5894780
311.3193 1.064087
311.8015 0.6417850
312.2836 0.5651860
312.7657 1.538452
313.2478 1.633423
313.7299 1.231750
314.2120 0.6819460
314.6942 9.9547997E-02
315.1763 0.7898560
315.6584 1.223938
316.1405 1.433838
316.6226 1.496338
317.1047 1.057312
317.5869 0.7276000
318.0690 0.9884640
318.5511 2.260681
319.0332 3.517395
319.5153 4.274170
319.9974 4.729187
320.4796 5.320435
320.9617 6.690125
321.4438 7.836731
321.9259 8.166809
322.4080 7.288818
322.8901 6.571716
323.3723 6.067017
323.8544 5.965637
324.3365 6.543823
324.8186 9.039246
325.3007 11.11609
325.7828 11.85858
326.2650 10.93750
326.7471 10.43487
327.2292 10.86133
327.7113 11.66302
328.1934 12.31451
328.6755 11.98718
329.1577 12.37628
329.6398 14.08655
330.1219 17.11212
330.6040 19.42639
331.0861 20.75629
331.5682 21.56921
332.0504 22.11505
332.5325 21.86719
333.0146 22.15729
333.4967 23.22845
333.9788 24.93463
334.4609 26.55811
334.9431 27.94354
335.4252 29.48700
335.9073 31.50720
336.3894 34.55713
336.8715 36.57227
337.3536 37.02539
337.8358 36.78430
338.3179 37.75610
338.8000 40.25116
339.2821 43.11810
339.7642 45.98767
340.2463 48.84381
340.7285 51.59497
341.2105 53.98999
341.6927 56.65057
342.1748 60.51758
342.6569 65.75806
343.1390 70.93439
343.6211 75.52911
344.1032 79.65540
344.5854 83.81653
345.0675 87.96503
345.5496 92.00867
346.0317 96.17352
346.5138 100.3602
346.9959 103.0677
347.4781 103.8942
347.9602 103.1537
348.4423 101.6147
348.9244 99.26953
349.4065 95.75818
349.8886 90.54358
350.3708 83.94482
350.8529 76.76263
351.3350 68.86768
351.8171 61.21136
352.2992 55.49042
352.7813 51.33044
353.2635 47.10443
353.7456 41.32880
354.2277 35.16516
354.7098 30.25146
355.1919 26.73737
355.6740 24.00586
356.1562 21.87317
356.6383 20.14752
357.1204 18.46021
357.6025 16.40192
358.0846 14.49060
358.5667 13.20599
359.0489 12.49640
359.5310 11.95905
360.0131 11.47205
360.4952 10.90833
360.9773 10.13354
361.4594 8.694092
361.9416 7.529785
362.4237 7.392761
362.9058 8.017883
363.3879 8.439514
363.8700 8.144592
364.3521 7.586731
364.8343 6.999329
365.3164 6.322815
365.7985 5.747864
366.2806 5.436279
366.7627 5.265076
367.2448 5.052490
367.7270 4.651123
368.2091 4.373413
368.6912 4.283203
369.1733 4.353699
369.6554 4.565491
370.1375 5.021301
370.6197 5.478394
371.1018 5.812012
371.5839 6.302429
372.0660 6.338440
372.5481 5.659607
373.0302 4.349609
373.5124 3.239929
373.9945 2.190735
374.4766 1.497070
374.9587 1.449280
375.4408 2.467468
375.9229 2.851929
376.4051 2.263428
376.8872 1.204285
377.3693 0.7130130
377.8514 0.7987060
378.3335 1.453491
378.8156 2.967651
379.2978 5.387329
379.7799 6.923523
380.2620 7.497681
380.7441 7.485901
381.2262 6.981689
381.7083 6.023865
382.1905 5.951721
382.6726 7.622742
383.1547 10.22656
383.6368 11.18005
384.1189 10.46381
384.6010 9.740173
385.0832 10.62897
385.5653 12.57349
386.0474 14.00140
386.5295 14.47314
387.0116 14.62976
387.4937 15.17053
387.9759 16.06763
388.4580 17.22284
388.9401 18.53906
389.4222 20.10779
389.9043 22.13348
390.3864 24.69672
390.8686 27.27893
391.3507 29.44519
391.8328 31.41528
392.3149 33.47717
392.7970 36.15948
393.2791 38.59039
393.7613 40.12067
394.2434 40.86499
394.7255 41.59253
395.2076 42.83405
395.6897 44.06311
396.1718 44.84790
396.6540 44.56189
397.1361 44.66589
397.6182 45.80798
398.1003 47.58118
398.5824 49.06354
399.0645 50.32617
399.5467 51.07092
400.0288 50.99652
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400.9930 49.01337
401.4751 49.88818
401.9572 51.02777
402.4394 51.15723
402.9215 49.78052
403.4036 48.20477
403.8857 46.51788
404.3678 44.76202
404.8499 43.41516
405.3321 42.76147
405.8142 42.04474
406.2963 40.74298
406.7784 38.74817
407.2605 36.61542
407.7426 34.32935
408.2248 31.89954
408.7069 29.29596
409.1890 26.55798
409.6711 23.84705
410.1532 21.15143
410.6353 18.49414
411.1175 16.14709
411.5996 14.06128
412.0817 12.28821
412.5638 10.99664
413.0459 10.12659
413.5280 9.345398
414.0102 8.744141
414.4923 8.003418
414.9744 6.432678
415.4565 4.176636
415.9386 2.027649
416.4207 0.3828130
416.9029 0.8327030
417.3850 1.703003
417.8671 2.227844
418.3492 2.467651
418.8313 2.275818
419.3134 1.860535
419.7956 1.550049
420.2777 1.872864
420.7598 2.001709
421.2419 1.338989
421.7240 7.5072996E-02
422.2061 1.321594
422.6883 1.808105
423.1704 2.175964
423.6525 2.898682
424.1346 4.502075
424.6167 5.847168
425.0988 6.564575
425.5810 6.879517
426.0631 7.369019
426.5452 8.169800
427.0273 9.021667
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428.4737 11.59302
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430.8842 18.62988
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432.3306 25.70087
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433.2948 32.48730
433.7769 35.32080
434.2591 37.63495
434.7412 40.30634
435.2233 43.43774
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436.1875 49.47314
436.6696 51.91656
437.1518 54.79803
437.6339 58.82629
438.1160 63.25531
438.5981 66.52069
439.0802 68.74707
439.5623 71.37427
440.0444 75.60480
440.5266 80.82507
441.0087 86.31213
441.4908 91.93396
441.9729 97.77808
442.4550 103.4407
442.9371 109.4029
443.4193 116.6335
443.9014 127.1801
444.3835 137.6818
444.8656 146.1310
445.3477 152.3809
445.8298 158.4138
446.3120 165.0657
446.7941 171.5704
447.2762 177.2552
447.7583 183.9036
448.2404 187.5668
448.7225 187.5654
449.2047 184.3012
449.6868 178.8417
450.1689 170.9158
450.6510 161.0563
451.1331 149.2008
451.6152 134.8942
452.0974 120.9887
452.5795 107.2778
453.0616 94.23346
453.5437 81.78503
454.0258 69.91162
454.5079 59.55237
454.9901 51.04401
455.4722 44.08411
455.9543 37.63867
456.4364 31.73254
456.9185 26.38025
457.4006 21.25049
457.8828 16.63898
458.3649 13.64423
458.8470 12.53186
459.3291 11.88934
459.8112 10.14954
460.2933 7.738464
460.7755 5.634583
461.2576 4.414490
461.7397 3.449219
462.2218 2.096802
462.7039 0.4531250
463.1860 1.000488
463.6682 2.149048
464.1503 2.921875
464.6324 3.147400
465.1145 2.579590
465.5966 2.197571
466.0787 2.471985
466.5609 3.080139
467.0430 3.606628
467.5251 4.560425
468.0072 4.816101
468.4893 3.620789
468.9714 1.109680
469.4536 0.3439330
469.9357 0.2003170
470.4178 0.8078610
470.8999 0.4091800
471.3820 1.469177
471.8641 3.132813
472.3463 4.569580
472.8284 5.786499
473.3105 6.816956
473.7926 7.638916
474.2747 8.356201
474.7568 8.938232
475.2390 9.399841
475.7211 9.570801
476.2032 9.404114
476.6853 9.933716
477.1674 12.50342
477.6495 16.42645
478.1317 19.56531
478.6138 21.54340
479.0959 23.16901
479.5780 24.97925
480.0601 27.06641
480.5422 29.73389
481.0244 33.99542
481.5065 38.27130
481.9886 40.87091
482.4707 42.05237
482.9528 43.86237
483.4349 47.78424
483.9171 52.44879
484.3992 56.81500
484.8813 60.58789
485.3634 64.40643
485.8455 68.08960
486.3276 71.95282
486.8098 76.44849
487.2919 82.29279
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