#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:35:01 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1165 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000584.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_1000584
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 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            R060065.rod
_rod_data_source.block           3500000
_rod_database.code               1000584
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
163.4743 0.0000000E+00
163.9564 6.4940996E-02
164.4385 0.1188960
164.9206 7.8280000E-03
165.4028 4.9129999E-03
165.8849 0.2688060
166.3670 0.6881100
166.8491 1.030624
167.3312 1.169815
167.8133 1.177170
168.2955 1.299026
168.7776 1.609047
169.2597 1.912796
169.7418 2.128166
170.2239 2.267990
170.7060 2.352013
171.1882 2.339645
171.6703 2.306328
172.1524 2.401688
172.6345 2.734337
173.1166 3.054268
173.5987 3.123772
174.0809 2.930138
174.5630 2.685318
175.0451 2.530617
175.5272 2.365227
176.0093 2.210365
176.4914 2.183548
176.9736 2.306374
177.4557 2.425995
177.9378 2.917122
178.4199 3.235626
178.9020 3.124390
179.3841 2.684891
179.8663 2.357208
180.3484 2.310287
180.8305 2.449409
181.3126 2.491852
181.7947 2.403275
182.2768 2.250618
182.7590 2.000267
183.2411 1.714088
183.7232 1.482155
184.2053 1.364990
184.6874 1.325722
185.1695 1.139641
185.6517 0.5198210
186.1338 4.5395002E-02
186.6159 0.1275180
187.0980 9.8930001E-02
187.5801 2.8557001E-02
188.0622 1.6190000E-02
188.5444 5.9195999E-02
189.0265 0.1257780
189.5086 0.3473970
189.9907 0.4565510
190.4728 0.3097610
190.9549 2.7840000E-02
191.4371 0.4050370
191.9192 0.7523040
192.4013 1.043144
192.8834 1.059021
193.3655 0.3536910
193.8476 0.1832810
194.3298 1.5167000E-02
194.8119 0.8645860
195.2940 1.817955
195.7761 2.561615
196.2582 3.069420
196.7403 3.426437
197.2225 3.489418
197.7046 3.503868
198.1867 3.682938
198.6688 4.032478
199.1509 4.373116
199.6330 4.552719
200.1152 4.639191
200.5973 4.793221
201.0794 5.189461
201.5615 5.569260
202.0436 5.527916
202.5257 4.958611
203.0079 4.444435
203.4900 4.373611
203.9721 4.557106
204.4542 4.801224
204.9363 5.084633
205.4184 5.356857
205.9006 5.442696
206.3827 5.130959
206.8648 5.145546
207.3469 6.035484
207.8290 7.322784
208.3111 8.441032
208.7933 9.134781
209.2754 9.477646
209.7575 9.659401
210.2396 9.544281
210.7217 9.481941
211.2038 9.509270
211.6860 9.654961
212.1681 9.980705
212.6502 10.54510
213.1323 11.27936
213.6144 11.87457
214.0965 12.37415
214.5787 12.64779
215.0608 12.49319
215.5429 12.15076
216.0250 11.94737
216.5071 12.07915
216.9892 12.48250
217.4713 12.79390
217.9535 13.04816
218.4356 13.15589
218.9177 13.10778
219.3998 12.90012
219.8819 12.48874
220.3640 11.82771
220.8462 10.97995
221.3283 10.38938
221.8104 10.02097
222.2925 9.899979
222.7746 10.14293
223.2567 10.63187
223.7389 11.19151
224.2210 11.73960
224.7031 12.25593
225.1852 12.60684
225.6673 12.69592
226.1494 12.76768
226.6316 12.88664
227.1137 13.03859
227.5958 13.17715
228.0779 13.26181
228.5600 13.33439
229.0421 13.55585
229.5243 13.99962
230.0064 14.46777
230.4885 15.02114
230.9706 15.56328
231.4527 15.78861
231.9348 15.47112
232.4170 14.80814
232.8991 14.32561
233.3812 14.07381
233.8633 13.88419
234.3454 13.66119
234.8275 13.42420
235.3097 13.26040
235.7918 13.21985
236.2739 13.26460
236.7560 13.34253
237.2381 13.50336
237.7202 13.55820
238.2024 13.16878
238.6845 12.44486
239.1666 12.22150
239.6487 13.15776
240.1308 14.38193
240.6129 14.80614
241.0951 14.31940
241.5772 13.67020
242.0593 13.36256
242.5414 13.36868
243.0235 13.48218
243.5056 13.75372
243.9878 14.00240
244.4699 14.08205
244.9520 14.00213
245.4341 13.84604
245.9162 13.62547
246.3983 13.33115
246.8805 13.08392
247.3626 12.92677
247.8447 12.79914
248.3268 12.65506
248.8089 12.49857
249.2910 12.36626
249.7732 12.33894
250.2553 12.43044
250.7374 12.43559
251.2195 12.30457
251.7016 12.11568
252.1837 11.93841
252.6659 11.74399
253.1480 11.45950
253.6301 10.93742
254.1122 10.14381
254.5943 9.652214
255.0764 9.803314
255.5586 9.982826
256.0407 9.969879
256.5228 9.777985
257.0049 9.519432
257.4870 9.266632
257.9691 9.016365
258.4513 8.873329
258.9334 8.896965
259.4155 8.975655
259.8976 9.123245
260.3797 9.311226
260.8618 9.485443
261.3440 9.600662
261.8261 9.660515
262.3082 9.755760
262.7903 10.10525
263.2724 10.26305
263.7545 10.05785
264.2367 9.594475
264.7188 9.033310
265.2009 8.464851
265.6830 7.906502
266.1651 7.525154
266.6472 7.422211
267.1294 7.402382
267.6115 7.524635
268.0936 7.694794
268.5757 7.796440
269.0578 7.768196
269.5399 7.611435
270.0221 7.326073
270.5042 6.565605
270.9863 6.075729
271.4684 5.971748
271.9505 6.170563
272.4326 6.667274
272.9148 7.469788
273.3969 8.365883
273.8790 8.761986
274.3611 8.148582
274.8432 7.608582
275.3253 7.057564
275.8075 6.642159
276.2896 6.588432
276.7717 6.972321
277.2538 7.556702
277.7359 7.897179
278.2180 7.872162
278.7002 7.747437
279.1823 7.404770
279.6644 7.024345
280.1465 6.796867
280.6286 6.766731
281.1107 6.804047
281.5929 6.726120
282.0750 6.466850
282.5571 6.242241
283.0392 6.067871
283.5213 5.916855
284.0034 5.797203
284.4856 5.699516
284.9677 5.545082
285.4498 5.223213
285.9319 4.672699
286.4140 4.300552
286.8961 4.286087
287.3783 4.305870
287.8604 4.073036
288.3425 3.608986
288.8246 3.202095
289.3067 3.107590
289.7888 3.341461
290.2710 3.569214
290.7531 3.917435
291.2352 4.150856
291.7173 4.109566
292.1994 3.822571
292.6815 3.433876
293.1637 3.027084
293.6458 2.596497
294.1279 2.118721
294.6100 1.364960
295.0921 0.8040010
295.5742 0.7526250
296.0564 1.063133
296.5385 1.366066
297.0206 1.513283
297.5027 1.489304
297.9848 1.217331
298.4669 0.5193630
298.9491 7.0106998E-02
299.4312 0.4097210
299.9133 0.5260620
300.3954 0.4062040
300.8775 8.0639999E-03
301.3596 0.4946290
301.8418 0.5853730
302.3239 0.1956860
302.8060 0.1498870
303.2881 0.3066180
303.7702 0.3567660
304.2523 0.4281770
304.7345 0.5572970
305.2166 0.6529920
305.6987 0.5715790
306.1808 0.2988430
306.6629 5.5923000E-02
307.1451 0.2035830
307.6272 0.3789900
308.1093 0.2994610
308.5914 5.4122999E-02
309.0735 0.4190220
309.5556 0.5678100
310.0378 0.4960940
310.5199 0.3843610
311.0020 0.1483540
311.4841 5.8029000E-02
311.9662 7.9529002E-02
312.4483 6.8382002E-02
312.9305 0.2020030
313.4126 0.1961290
313.8947 7.8941002E-02
314.3768 9.2620002E-03
314.8589 4.3738998E-02
315.3410 6.4888000E-02
315.8232 5.9174001E-02
316.3053 1.2590000E-03
316.7874 0.2406230
317.2695 0.8101120
317.7516 1.497055
318.2337 1.771446
318.7159 1.491066
319.1980 1.205605
319.6801 1.073761
320.1622 1.081093
320.6443 1.227791
321.1264 1.537186
321.6086 1.906174
322.0907 2.148003
322.5728 2.240181
323.0549 2.407074
323.5370 2.712685
324.0191 3.113907
324.5013 3.612045
324.9834 4.219711
325.4655 4.733986
325.9476 4.878082
326.4297 4.649696
326.9118 4.628029
327.3940 4.993080
327.8761 5.489349
328.3582 5.926949
328.8403 6.294266
329.3224 6.633209
329.8045 6.976280
330.2867 7.313568
330.7688 7.603188
331.2509 7.800133
331.7330 7.994896
332.2151 8.208199
332.6972 8.451622
333.1794 8.791779
333.6615 9.304977
334.1436 9.872177
334.6257 10.13943
335.1078 9.941612
335.5899 9.835724
336.0721 9.998169
336.5542 10.35545
337.0363 10.83566
337.5184 11.44251
338.0005 12.02681
338.4826 12.31694
338.9648 12.19920
339.4469 12.30221
339.9290 12.89746
340.4111 13.63224
340.8932 14.15858
341.3753 14.42966
341.8574 14.60596
342.3395 14.78394
342.8217 14.96765
343.3038 15.46092
343.7859 16.82362
344.2680 17.99480
344.7501 18.22043
345.2322 17.65290
345.7144 16.96264
346.1965 16.54813
346.6786 16.36596
347.1607 16.16665
347.6428 16.20370
348.1249 15.94205
348.6071 15.00572
349.0892 13.71558
349.5713 12.65907
350.0534 12.08174
350.5355 11.69122
351.0176 10.86395
351.4998 9.230957
351.9819 7.867531
352.4640 6.930450
352.9461 6.224052
353.4282 5.586945
353.9103 4.986603
354.3925 4.453781
354.8746 3.988503
355.3567 3.622383
355.8388 3.277634
356.3209 2.874397
356.8030 2.540108
357.2852 2.382835
357.7673 2.372345
358.2494 2.403786
358.7315 2.422684
359.2136 2.402802
359.6957 2.250885
360.1779 1.641418
360.6600 1.271492
361.1421 1.500862
361.6242 2.000084
362.1063 2.277351
362.5884 2.111305
363.0706 1.686630
363.5527 1.449318
364.0348 1.582397
364.5169 1.692955
364.9990 1.773521
365.4811 1.823639
365.9633 1.846985
366.4454 1.834328
366.9275 1.768951
367.4096 1.655655
367.8917 1.501747
368.3738 1.353119
368.8560 1.080681
369.3381 0.9516910
369.8202 1.222832
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370.7844 1.974464
371.2665 1.739334
371.7487 1.109589
372.2308 0.6769260
372.7129 0.4787140
373.1950 0.4397890
373.6771 0.6881940
374.1592 1.020401
374.6414 1.200768
375.1235 1.144691
375.6056 0.9915310
376.0877 0.9971390
376.5698 1.244385
377.0519 1.412964
377.5341 1.373466
378.0162 1.336349
378.4983 1.414780
378.9804 1.613991
379.4625 1.878738
379.9446 2.206627
380.4268 2.591713
380.9089 2.789352
381.3910 2.637741
381.8731 2.496521
382.3552 2.587769
382.8373 2.766830
383.3195 2.747643
383.8016 2.299469
384.2837 1.742828
384.7658 1.831985
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389.1049 4.982834
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395.8545 7.738136
396.3366 8.133400
396.8187 8.353035
397.3008 8.013245
397.7830 7.268341
398.2651 6.842110
398.7472 7.059464
399.2293 7.520294
399.7114 7.613113
400.1935 7.325516
400.6757 7.138199
401.1578 7.406357
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408.3895 2.836624
408.8716 2.415222
409.3538 1.985901
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410.8001 0.5269850
411.2822 8.0994003E-02
411.7643 0.3434220
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412.7286 1.912270
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414.1749 0.2688830
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444.5483 28.69028
445.0304 28.89172
445.5125 29.43089
445.9946 30.63838
446.4767 31.40701
446.9589 31.87112
447.4410 31.85780
447.9231 31.15466
448.4052 29.86646
448.8873 28.31370
449.3694 26.73736
449.8516 25.08836
450.3337 23.08930
450.8158 20.47887
451.2979 17.91187
451.7800 15.32441
452.2621 12.93328
452.7443 11.01490
453.2264 9.618423
453.7085 8.458000
454.1906 7.196060
454.6727 5.825188
455.1548 4.587486
455.6370 3.470337
456.1191 2.543121
456.6012 1.874199
457.0833 1.399559
457.5654 0.9758990
458.0475 0.5103070
458.5297 0.1044540
459.0118 5.0041001E-02
459.4939 5.3856000E-02
459.9760 0.1534350
460.4581 0.1513290
460.9402 9.8784998E-02
461.4224 0.1008680
461.9045 0.1780700
462.3866 0.1358640
462.8687 0.2690120
463.3508 0.7793500
463.8329 1.002289
464.3151 0.8891680
464.7972 0.6064530
465.2793 0.2176440
465.7614 0.2409360
466.2435 0.4947660
466.7256 0.4422450
467.2078 0.3158260
467.6899 0.1094820
468.1720 9.3597002E-02
468.6541 0.1539840
469.1362 2.9625000E-02
469.6183 0.2036060
470.1005 0.4891740
470.5826 0.8452300
471.0647 1.111717
471.5468 1.247131
472.0289 1.346634
472.5110 1.405075
472.9932 1.469582
473.4753 1.622154
473.9574 1.917191
474.4395 2.317444
474.9216 2.692642
475.4037 3.003517
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