#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:40:16 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1212 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000626.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_1000626
loop_
_publ_author_name
'Meneghinello, E.'
'Alberti, A.'
'Cruciani, G.'
'Sacerdoti, M.'
'McIntyre, G.'
'Ciambelli, P.'
'Rapascciuolo, M. T.'
_publ_section_title
;
 Single crystal neutron diffraction study of the natural zeolite barrerite
 in its ND4-exchanged form
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1123
_journal_page_last               1129
_journal_volume                  12
_journal_year                    2000
_chemical_compound_source        R050135
_chemical_formula_sum
'Al1.876 Ba0.002 Ca0.162 H34 K0.03 Mg0.047 N1.315 Na0.106 O22.52 Si7.123'
_chemical_name_mineral           Barrerite
_space_group_IT_number           69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.601
_cell_length_b                   18.232
_cell_length_c                   17.810
_cell_volume                     4416.407
_exptl_crystal_density_diffrn    2.031
_cod_original_formula_sum
'(Si7.123 Al1.876) O22.52 Na.106 K.03 Mg.047 Ca.162 Ba.002 N1.315 H34'
_cod_database_code               9005461
_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            R050135.rod
_rod_data_source.block           3500000
_rod_database.code               1000626
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 9005461 COD http://www.crystallography.net/cod/9005461.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
196.2582 0.0000000E+00
196.7403 8.8019997E-02
197.2225 0.7352750
197.7046 1.379784
198.1867 1.431534
198.6688 0.6937560
199.1509 3.6392000E-02
199.6330 3.0951999E-02
200.1152 0.3676760
200.5973 0.8846590
201.0794 1.439316
201.5615 1.876625
202.0436 1.955772
202.5257 1.612938
203.0079 1.185791
203.4900 0.7956160
203.9721 0.7051090
204.4542 1.053680
204.9363 1.135147
205.4184 1.196175
205.9006 1.304031
206.3827 1.601662
206.8648 1.938660
207.3469 2.010399
207.8290 2.038452
208.3111 2.070190
208.7933 2.156555
209.2754 2.228523
209.7575 2.062225
210.2396 1.509224
210.7217 0.9395290
211.2038 0.3314290
211.6860 0.1935960
212.1681 0.4767150
212.6502 0.4137880
213.1323 6.3583001E-02
213.6144 0.3246310
214.0965 1.001457
214.5787 1.378624
215.0608 1.173935
215.5429 0.6579210
216.0250 0.1612780
216.5071 0.1381840
216.9892 0.2370380
217.4713 0.1172180
217.9535 0.6042020
218.4356 1.148491
218.9177 1.275772
219.3998 1.170761
219.8819 1.119255
220.3640 1.291031
220.8462 1.647285
221.3283 1.931709
221.8104 2.129723
222.2925 2.277245
222.7746 2.321526
223.2567 2.323959
223.7389 2.381523
224.2210 2.546219
224.7031 2.814621
225.1852 3.176270
225.6673 3.965759
226.1494 4.469048
226.6316 4.293465
227.1137 3.673203
227.5958 3.101746
228.0779 2.825012
228.5600 2.807533
229.0421 2.910004
229.5243 3.200157
230.0064 3.499420
230.4885 3.740761
230.9706 3.937584
231.4527 4.119553
231.9348 4.275665
232.4170 4.454605
232.8991 4.794968
233.3812 5.448425
233.8633 5.974632
234.3454 6.041870
234.8275 5.752518
235.3097 5.535393
235.7918 5.568817
236.2739 5.770111
236.7560 5.974831
237.2381 6.187538
237.7202 6.391151
238.2024 6.557640
238.6845 6.696678
239.1666 6.864380
239.6487 7.052681
240.1308 7.309067
240.6129 7.742508
241.0951 8.402908
241.5772 8.935173
242.0593 8.951691
242.5414 8.494736
243.0235 8.219063
243.5056 8.299538
243.9878 8.632919
244.4699 9.209785
244.9520 10.02500
245.4341 10.75642
245.9162 11.10689
246.3983 11.07796
246.8805 10.98184
247.3626 10.59023
247.8447 10.41384
248.3268 10.90298
248.8089 11.99931
249.2910 13.14625
249.7732 13.83050
250.2553 14.03573
250.7374 14.26691
251.2195 14.75967
251.7016 15.09019
252.1837 14.91893
252.6659 14.35265
253.1480 13.82364
253.6301 13.75771
254.1122 14.19679
254.5943 14.55209
255.0764 14.50665
255.5586 14.67858
256.0407 15.60312
256.5228 16.99795
257.0049 18.06297
257.4870 17.97683
257.9691 16.70599
258.4513 16.17082
258.9334 17.27365
259.4155 18.32655
259.8976 18.87383
260.3797 19.00477
260.8618 18.97948
261.3440 18.95617
261.8261 18.93973
262.3082 19.10076
262.7903 19.68913
263.2724 20.22209
263.7545 20.48248
264.2367 20.62198
264.7188 20.94727
265.2009 21.69055
265.6830 22.76791
266.1651 23.46628
266.6472 23.24222
267.1294 23.20602
267.6115 23.75050
268.0936 24.55630
268.5757 25.06482
269.0578 24.93742
269.5399 24.39539
270.0221 24.47079
270.5042 26.16274
270.9863 27.43037
271.4684 27.70890
271.9505 27.53292
272.4326 27.59574
272.9148 28.22182
273.3969 29.21719
273.8790 30.03755
274.3611 30.66242
274.8432 31.09618
275.3253 31.20859
275.8075 31.19267
276.2896 31.21194
276.7717 31.33504
277.2538 31.58030
277.7359 31.99606
278.2180 32.95274
278.7002 33.50296
279.1823 33.48612
279.6644 33.13956
280.1465 32.53351
280.6286 31.72395
281.1107 31.02688
281.5929 30.93053
282.0750 31.76775
282.5571 32.26765
283.0392 32.32735
283.5213 32.10766
284.0034 31.62204
284.4856 30.93356
284.9677 30.37954
285.4498 30.41311
285.9319 31.20853
286.4140 31.26692
286.8961 29.86688
287.3783 28.28918
287.8604 27.45997
288.3425 27.40102
288.8246 27.57333
289.3067 27.54558
289.7888 27.30335
290.2710 27.14207
290.7531 27.28207
291.2352 27.25962
291.7173 26.65245
292.1994 25.57953
292.6815 24.59920
293.1637 24.10593
293.6458 24.04483
294.1279 23.89439
294.6100 23.72077
295.0921 23.37585
295.5742 22.64616
296.0564 21.66119
296.5385 20.79916
297.0206 20.27041
297.5027 19.96564
297.9848 19.52470
298.4669 18.82739
298.9491 18.23982
299.4312 17.98493
299.9133 17.90536
300.3954 17.65729
300.8775 17.08086
301.3596 16.40318
301.8418 16.16068
302.3239 16.56921
302.8060 16.54200
303.2881 15.38591
303.7702 13.78849
304.2523 12.77132
304.7345 12.60459
305.2166 12.76567
305.6987 12.58006
306.1808 12.00493
306.6629 11.65771
307.1451 11.86661
307.6272 12.21074
308.1093 12.20902
308.5914 11.80212
309.0735 11.33868
309.5556 11.17672
310.0378 11.28888
310.5199 11.12756
311.0020 10.36822
311.4841 9.552002
311.9662 9.136833
312.4483 9.099762
312.9305 9.067696
313.4126 8.783913
313.8947 8.310814
314.3768 7.963333
314.8589 7.871956
315.3410 7.766991
315.8232 7.439056
316.3053 6.962227
316.7874 6.626190
317.2695 6.618515
317.7516 6.764030
318.2337 6.602180
318.7159 5.960999
319.1980 5.450958
319.6801 5.404526
320.1622 5.633583
320.6443 5.780800
321.1264 5.742783
321.6086 5.566841
322.0907 5.276192
322.5728 4.845749
323.0549 4.502502
323.5370 4.238701
324.0191 4.111763
324.5013 4.334419
324.9834 4.969803
325.4655 5.478844
325.9476 5.182266
326.4297 4.074310
326.9118 3.350967
327.3940 3.378998
327.8761 3.640182
328.3582 3.767479
328.8403 3.733238
329.3224 3.562607
329.8045 3.245499
330.2867 2.796333
330.7688 2.354881
331.2509 1.788963
331.7330 1.356659
332.2151 1.234856
332.6972 1.362686
333.1794 1.580925
333.6615 1.867065
334.1436 2.121590
334.6257 2.047386
335.1078 1.537605
335.5899 0.9944530
336.0721 0.4965440
336.5542 4.7874000E-02
337.0363 0.3084180
337.5184 0.5471340
338.0005 0.7931060
338.4826 1.316391
338.9648 2.274963
339.4469 2.790031
339.9290 2.403389
340.4111 1.729996
340.8932 1.279701
341.3753 1.143784
341.8574 1.354576
342.3395 2.065315
342.8217 3.332489
343.3038 4.008980
343.7859 3.712044
344.2680 3.188858
344.7501 2.760216
345.2322 2.468727
345.7144 2.369049
346.1965 2.524345
346.6786 2.885712
347.1607 3.165604
347.6428 3.491714
348.1249 3.614563
348.6071 3.383255
349.0892 2.917969
349.5713 2.350746
350.0534 1.710609
350.5355 1.156456
351.0176 1.029823
351.4998 1.672493
351.9819 2.103088
352.4640 2.248222
352.9461 2.173309
353.4282 1.892166
353.9103 1.423119
354.3925 0.8583910
354.8746 0.2768400
355.3567 0.3574300
355.8388 0.7782140
356.3209 0.7798840
356.8030 0.7826840
357.2852 1.050980
357.7673 1.529564
358.2494 1.967651
358.7315 2.157944
359.2136 2.154282
359.6957 2.498955
360.1779 3.637848
360.6600 4.584908
361.1421 5.019997
361.6242 5.182274
362.1063 5.368973
362.5884 5.706680
363.0706 6.209801
363.5527 6.905396
364.0348 7.865608
364.5169 8.943710
364.9990 10.27214
365.4811 11.61480
365.9633 12.82209
366.4454 13.85703
366.9275 14.74773
367.4096 15.51304
367.8917 16.11533
368.3738 16.78364
368.8560 17.32478
369.3381 18.11178
369.8202 19.49844
370.3023 21.25739
370.7844 22.84573
371.2665 23.87038
371.7487 24.47726
372.2308 25.51789
372.7129 27.36007
373.1950 29.17323
373.6771 30.72136
374.1592 32.21200
374.6414 33.90096
375.1235 35.87871
375.6056 37.93803
376.0877 39.68521
376.5698 40.98485
377.0519 42.37897
377.5341 43.86499
378.0162 45.48521
378.4983 47.26767
378.9804 49.21255
379.4625 51.31570
379.9446 53.61110
380.4268 56.08868
380.9089 58.53815
381.3910 60.88192
381.8731 63.29539
382.3552 65.76370
382.8373 68.33906
383.3195 71.12116
383.8016 74.17171
384.2837 77.41198
384.7658 80.74958
385.2479 84.21591
385.7300 87.62628
386.2122 90.74686
386.6943 93.86177
387.1764 97.15128
387.6585 100.6560
388.1406 104.3666
388.6227 108.3847
389.1049 112.6807
389.5870 116.6419
390.0691 119.8129
390.5512 123.1715
391.0333 127.4904
391.5154 132.5981
391.9976 137.9009
392.4797 143.2256
392.9618 148.5236
393.4439 153.6887
393.9260 158.7193
394.4081 163.7143
394.8903 168.7263
395.3724 173.7547
395.8545 178.8300
396.3366 184.0433
396.8187 189.1240
397.3008 193.5880
397.7830 197.7428
398.2651 202.9922
398.7472 210.0444
399.2293 217.7851
399.7114 224.4539
400.1935 229.9887
400.6757 235.5880
401.1578 242.1313
401.6399 248.7758
402.1220 254.2443
402.6041 258.3853
403.0862 262.1092
403.5684 266.1768
404.0505 270.4673
404.5326 274.0801
405.0147 276.6383
405.4968 278.9148
405.9789 281.4339
406.4611 284.0049
406.9432 286.2284
407.4253 288.0275
407.9074 289.0977
408.3895 288.6407
408.8716 285.7330
409.3538 282.9299
409.8359 280.8276
410.3180 278.6693
410.8001 275.8362
411.2822 272.2333
411.7643 268.0400
412.2465 263.4767
412.7286 258.5535
413.2107 252.7612
413.6928 245.4315
414.1749 238.0267
414.6570 231.1082
415.1392 224.4313
415.6213 217.5952
416.1034 210.3883
416.5855 202.8786
417.0676 195.2117
417.5497 187.1248
418.0319 179.3564
418.5140 171.8320
418.9961 164.6812
419.4782 158.0891
419.9603 152.0424
420.4424 146.2065
420.9246 140.1507
421.4067 133.8199
421.8888 128.3304
422.3709 124.5405
422.8530 120.5912
423.3351 115.7558
423.8173 110.3452
424.2994 104.7749
424.7815 99.14788
425.2636 93.71958
425.7457 89.07497
426.2278 85.31020
426.7100 81.82632
427.1921 78.62331
427.6742 75.54680
428.1563 72.48120
428.6384 69.40899
429.1205 66.44798
429.6027 63.66364
430.0848 61.05895
430.5669 58.59953
431.0490 56.27945
431.5311 54.11394
432.0132 52.24336
432.4954 50.52406
432.9775 48.67771
433.4596 46.44625
433.9417 44.27247
434.4238 42.65936
434.9059 41.51238
435.3881 40.24484
435.8702 38.51523
436.3523 36.73799
436.8344 35.73245
437.3165 35.60437
437.7986 35.38065
438.2808 34.76586
438.7629 33.95020
439.2450 33.03015
439.7271 32.05235
440.2092 31.33403
440.6913 31.18629
441.1735 31.58147
441.6556 31.83734
442.1377 32.11829
442.6198 32.10243
443.1019 31.21776
443.5840 30.07671
444.0662 29.73804
444.5483 30.60136
445.0304 32.09814
445.5125 33.28178
445.9946 34.20518
446.4767 34.61862
446.9589 33.83247
447.4410 33.20647
447.9231 33.67984
448.4052 35.05902
448.8873 36.51469
449.3694 37.42091
449.8516 37.90414
450.3337 38.72893
450.8158 40.20947
451.2979 41.54802
451.7800 42.63658
452.2621 43.51076
452.7443 44.08891
453.2264 44.37981
453.7085 44.72314
454.1906 45.56701
454.6727 46.92907
455.1548 48.22700
455.6370 49.51759
456.1191 50.59829
456.6012 51.39630
457.0833 51.92771
457.5654 52.22439
458.0475 52.29742
458.5297 52.14346
459.0118 51.65617
459.4939 50.82419
459.9760 50.16551
460.4581 50.18707
460.9402 50.16989
461.4224 49.04491
461.9045 46.69534
462.3866 44.43510
462.8687 43.04018
463.3508 41.94700
463.8329 40.25520
464.3151 37.84572
464.7972 35.23265
465.2793 32.73773
465.7614 30.39943
466.2435 28.44115
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467.2078 25.85987
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468.1720 23.06982
468.6541 21.65215
469.1362 20.29111
469.6183 19.03945
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470.5826 16.95372
471.0647 16.27462
471.5468 15.95628
472.0289 15.82750
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472.9932 15.98526
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473.9574 16.40760
474.4395 16.71320
474.9216 17.34661
475.4037 18.68829
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476.3680 19.14347
476.8501 18.75423
477.3322 19.51477
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478.2964 23.64787
478.7786 25.40598
479.2607 26.80040
479.7428 28.34397
480.2249 30.04536
480.7070 31.87862
481.1891 33.96578
481.6713 36.14211
482.1534 38.11514
482.6355 39.71287
483.1176 41.50669
483.5997 44.20838
484.0818 47.56033
484.5640 50.46136
485.0461 52.47502
485.5282 54.49820
486.0103 57.63000
486.4924 61.73078
486.9745 65.56683
487.4567 68.92068
487.9388 72.01067
488.4209 74.77528
488.9030 77.37019
489.3851 80.25759
489.8672 83.64681
490.3494 87.41741
490.8315 91.35989
491.3136 95.54776
491.7957 99.77354
492.2778 104.2530
492.7599 108.6069
493.2421 112.6490
493.7242 116.3409
494.2063 119.6979
494.6884 122.8158
495.1705 125.5427
495.6526 127.0746
496.1348 127.0330
496.6169 126.3128
497.0990 125.1430
497.5811 123.3866
498.0632 120.9549
498.5453 117.8101
499.0275 113.9370
499.5096 109.1744
499.9917 103.5722
500.4738 97.74670
500.9559 91.61910
501.4380 85.49584
501.9202 79.42950
502.4023 73.48969
502.8844 67.76247
503.3665 62.27988
503.8486 57.05423
504.3307 52.16481
504.8129 47.56974
505.2950 43.13480
505.7771 38.82219
506.2592 34.74773
506.7413 31.00816
507.2234 27.62257
507.7055 24.52568
508.1877 21.60545
508.6698 19.09695
509.1519 17.28579
509.6340 15.98344
510.1161 14.81776
510.5982 13.63977
511.0804 12.39546
511.5625 10.94199
512.0446 9.063862
512.5267 7.548351
513.0089 6.635983
513.4910 5.818378
513.9731 4.765301
514.4552 3.590839
514.9373 2.594528
515.4194 1.964043
515.9016 1.602318
516.3837 1.265572
516.8658 0.9369510
517.3479 0.6834110
517.8300 0.6944390
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