#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:41:10 +0300 (Thu, 07 Jun 2018) $
#$Revision: 920 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000393.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_1000393
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 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            R050135.rod
_rod_data_source.block           3500000
_rod_database.code               1000393
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
191.2723 0.0000000E+00
191.7544 0.5626680
192.2365 1.4404000E-02
192.7187 0.2646030
193.2008 1.415527
193.6829 2.163055
194.1650 2.054306
194.6471 1.432648
195.1292 1.090637
195.6114 0.9187470
196.0935 0.8903200
196.5756 1.061630
197.0577 1.500122
197.5398 1.875046
198.0219 1.857697
198.5041 1.456818
198.9862 1.350800
199.4683 1.613968
199.9504 2.144852
200.4325 2.983505
200.9146 3.893219
201.3968 4.218338
201.8789 3.677002
202.3610 2.446960
202.8431 1.441605
203.3252 0.6267550
203.8073 6.5002002E-02
204.2895 5.4230001E-02
204.7716 0.4199370
205.2537 0.8999480
205.7358 1.295044
206.2179 1.597763
206.7000 1.722809
207.1822 1.955948
207.6643 2.259949
208.1464 1.883636
208.6285 0.7642520
209.1106 0.1572110
209.5927 0.5402830
210.0749 1.793060
210.5570 2.351166
211.0391 2.107224
211.5212 1.567245
212.0033 1.156219
212.4854 0.8540800
212.9676 0.6679380
213.4497 0.6853940
213.9318 0.8629910
214.4139 0.9187620
214.8960 1.093018
215.3781 1.336929
215.8603 1.577988
216.3424 1.849686
216.8245 1.896881
217.3066 1.592010
217.7887 0.9399260
218.2708 0.5376130
218.7529 0.4665830
219.2351 0.5321960
219.7172 0.5219420
220.1993 0.3704070
220.6814 0.3306120
221.1635 0.5511780
221.6456 1.040741
222.1278 1.074707
222.6099 0.3963620
223.0920 0.4332120
223.5741 0.8166500
224.0562 0.6202850
224.5383 0.2913670
225.0205 0.1642760
225.5026 0.7519840
225.9847 1.028549
226.4668 0.8741000
226.9489 0.5338900
227.4310 0.2435300
227.9132 4.4112999E-02
228.3953 0.1891020
228.8774 0.1331790
229.3595 0.1313630
229.8416 0.3843990
230.3237 0.6633300
230.8059 0.8976140
231.2880 1.003342
231.7701 0.8984530
232.2522 0.8358150
232.7343 0.8955690
233.2164 1.086685
233.6986 1.145676
234.1807 1.042114
234.6628 0.8361970
235.1449 0.5284730
235.6270 0.1365200
236.1091 0.3753050
236.5913 0.1530000
237.0734 1.476608
237.5555 2.203949
238.0376 2.066177
238.5197 1.605042
239.0018 1.304855
239.4840 1.144638
239.9661 1.188736
240.4482 1.467819
240.9303 1.981110
241.4124 2.636322
241.8945 3.642136
242.3767 4.571457
242.8588 4.987869
243.3409 4.551483
243.8230 4.251495
244.3051 4.261093
244.7872 4.571411
245.2694 4.917450
245.7515 5.377792
246.2336 5.783386
246.7157 5.958450
247.1978 5.688477
247.6799 5.626205
248.1621 5.931702
248.6442 6.576218
249.1263 7.199265
249.6084 7.736145
250.0905 8.156754
250.5726 8.376785
251.0548 8.087021
251.5369 8.293442
252.0190 9.392227
252.5011 11.22560
252.9832 12.26712
253.4653 12.19232
253.9475 11.78015
254.4296 11.53967
254.9117 11.45071
255.3938 11.60219
255.8759 12.14951
256.3580 12.97346
256.8401 13.30249
257.3223 12.84216
257.8044 12.34644
258.2865 12.35423
258.7686 13.13466
259.2507 13.70517
259.7328 13.92009
260.2150 13.85992
260.6971 13.85852
261.1792 13.90414
261.6613 14.03612
262.1434 14.30310
262.6255 14.76453
263.1077 15.19522
263.5898 15.51836
264.0719 15.72157
264.5540 16.36513
265.0361 16.89062
265.5182 17.30255
266.0004 17.27161
266.4825 17.79803
266.9646 18.08774
267.4467 18.37146
267.9288 18.97986
268.4109 19.00623
268.8931 19.60843
269.3752 19.97575
269.8573 20.44434
270.3394 20.68098
270.8215 20.98531
271.3036 20.92014
271.7858 21.08987
272.2679 21.95142
272.7500 23.78117
273.2321 25.30659
273.7142 25.76128
274.1964 24.96527
274.6785 24.75024
275.1606 25.26498
275.6427 26.13594
276.1248 26.73026
276.6069 26.99887
277.0891 27.28006
277.5712 27.79314
278.0533 28.55550
278.5354 28.93443
279.0175 28.86475
279.4996 28.54887
279.9818 28.10066
280.4639 27.45329
280.9460 27.24440
281.4281 28.04401
281.9102 29.71791
282.3923 30.28629
282.8745 29.52541
283.3566 28.40770
283.8387 28.10019
284.3208 28.59848
284.8029 29.06477
285.2850 29.31691
285.7672 29.34012
286.2493 28.90292
286.7314 27.95895
287.2135 27.10161
287.6956 27.06467
288.1777 27.77356
288.6599 28.22771
289.1420 28.20134
289.6241 27.77081
290.1062 26.96823
290.5883 25.75104
291.0704 24.75864
291.5526 24.61879
292.0347 25.20805
292.5168 25.88147
292.9989 26.60228
293.4810 27.16214
293.9631 27.11163
294.4453 26.50996
294.9274 25.86173
295.4095 25.59797
295.8916 25.58586
296.3737 25.39874
296.8558 24.90955
297.3380 24.33717
297.8201 24.01901
298.3022 23.90853
298.7843 23.77878
299.2664 23.52162
299.7485 23.20787
300.2307 22.90587
300.7128 22.62097
301.1949 22.35420
301.6770 22.18403
302.1591 22.05379
302.6412 21.77020
303.1234 20.83354
303.6055 19.82759
304.0876 19.79488
304.5697 20.92439
305.0518 22.04446
305.5339 21.79111
306.0161 20.72432
306.4982 20.01582
306.9803 20.61691
307.4624 21.58510
307.9445 21.90697
308.4266 21.54941
308.9088 21.08052
309.3909 20.83110
309.8730 20.74179
310.3551 20.72560
310.8372 20.78745
311.3193 20.88194
311.8015 21.04802
312.2836 21.26488
312.7657 21.31865
313.2478 20.96773
313.7299 20.44983
314.2120 19.97510
314.6942 19.40836
315.1763 19.13939
315.6584 19.66582
316.1405 20.75966
316.6226 21.51532
317.1047 21.46735
317.5869 20.98615
318.0690 20.29630
318.5511 19.32439
319.0332 18.36702
319.5153 17.46024
319.9974 16.64555
320.4796 16.03008
320.9617 15.78250
321.4438 15.62695
321.9259 15.47600
322.4080 15.39458
322.8901 15.08632
323.3723 14.14359
323.8544 13.01517
324.3365 12.33946
324.8186 12.69356
325.3007 13.09732
325.7828 13.42175
326.2650 13.76721
326.7471 13.38634
327.2292 11.27588
327.7113 8.826721
328.1934 7.358902
328.6755 8.021942
329.1577 8.529861
329.6398 8.575073
330.1219 8.159561
330.6040 7.503662
331.0861 6.101776
331.5682 4.849167
332.0504 4.374146
332.5325 5.410416
333.0146 6.061325
333.4967 6.153091
333.9788 5.748169
334.4609 5.110657
334.9431 4.053940
335.4252 3.019119
335.9073 2.247498
336.3894 1.824890
336.8715 1.440231
337.3536 1.133408
337.8358 0.8368380
338.3179 0.3948970
338.8000 0.2124330
339.2821 0.8950200
339.7642 1.703003
340.2463 2.677414
340.7284 3.246292
341.2105 3.346207
341.6927 3.143188
342.1748 2.734299
342.6569 2.059219
343.1390 1.684402
343.6211 1.937653
344.1032 2.674469
344.5854 2.913513
345.0675 2.585205
345.5496 2.166260
346.0317 2.137329
346.5138 2.466873
346.9959 2.777313
347.4781 2.956024
347.9602 3.100555
348.4423 3.480911
348.9244 4.087433
349.4065 4.659973
349.8886 5.093643
350.3708 5.351959
350.8529 5.269623
351.3350 4.750275
351.8171 4.093628
352.2992 3.631439
352.7813 3.358948
353.2635 3.242264
353.7456 3.477844
354.2277 3.776855
354.7098 3.741821
355.1919 3.347610
355.6740 2.666733
356.1562 1.465256
356.6383 6.3812003E-02
357.1204 0.9985660
357.6025 0.9692380
358.0846 0.8841090
358.5667 1.783188
359.0489 3.583603
359.5310 5.123703
360.0131 5.333282
360.4952 5.109100
360.9773 5.370956
361.4594 6.788361
361.9416 8.211868
362.4237 9.037201
362.9058 9.431259
363.3879 9.918884
363.8700 10.46100
364.3521 11.32373
364.8343 12.72490
365.3164 14.97945
365.7985 17.11098
366.2806 18.73465
366.7627 20.13716
367.2448 21.74794
367.7270 23.84181
368.2091 25.97672
368.6912 28.10995
369.1733 30.27698
369.6554 32.10498
370.1375 33.10971
370.6197 34.02849
371.1018 35.50377
371.5839 37.78841
372.0660 40.29437
372.5481 43.01808
373.0302 45.90907
373.5124 48.73206
373.9945 51.63605
374.4766 54.26839
374.9587 56.39619
375.4408 57.81610
375.9229 59.28799
376.4051 60.74931
376.8872 62.36859
377.3693 64.58885
377.8514 67.55513
378.3335 70.65770
378.8156 73.65030
379.2978 76.56300
379.7799 79.31798
380.2620 81.86267
380.7441 84.49249
381.2262 87.64087
381.7083 91.27859
382.1905 95.01732
382.6726 98.81499
383.1547 102.5710
383.6368 105.6890
384.1189 108.1835
384.6010 110.8420
385.0832 114.4603
385.5653 118.7403
386.0474 122.8992
386.5295 126.6825
387.0116 130.4505
387.4937 134.7202
387.9759 139.4063
388.4580 144.2591
388.9401 149.1516
389.4222 154.1288
389.9043 159.1147
390.3864 164.1213
390.8686 169.5765
391.3507 175.8701
391.8328 182.8354
392.3149 190.1589
392.7970 197.8273
393.2791 205.6240
393.7613 213.3390
394.2434 221.0726
394.7255 229.0109
395.2076 237.4141
395.6897 245.9599
396.1718 254.4182
396.6540 262.8008
397.1361 270.9687
397.6182 278.4368
398.1003 285.6483
398.5824 293.6576
399.0645 303.6248
399.5467 313.5864
400.0288 322.7417
400.5109 330.6619
400.9930 339.2674
401.4751 349.0320
401.9572 359.1738
402.4394 368.9880
402.9215 378.5561
403.4036 387.7767
403.8857 396.6914
404.3678 405.2808
404.8499 413.1482
405.3321 420.4016
405.8142 426.9170
406.2963 432.4594
406.7784 436.9512
407.2605 441.1313
407.7426 445.3119
408.2248 448.8834
408.7069 450.6849
409.1890 450.6700
409.6711 449.3481
410.1532 446.7668
410.6353 442.9793
411.1175 438.2734
411.5996 432.6310
412.0817 426.2909
412.5638 419.5010
413.0459 412.3348
413.5280 404.5774
414.0102 396.2489
414.4923 387.2517
414.9744 377.0009
415.4565 365.6262
415.9386 354.1408
416.4207 343.0995
416.9029 332.2196
417.3850 321.0217
417.8671 309.2143
418.3492 297.7147
418.8313 287.2485
419.3134 277.4358
419.7956 267.4822
420.2777 256.4352
420.7598 245.7304
421.2419 235.9670
421.7240 227.1709
422.2061 218.6538
422.6883 210.2304
423.1704 201.9015
423.6525 193.5221
424.1346 184.5271
424.6167 176.2664
425.0988 169.4730
425.5810 163.6686
426.0631 157.6190
426.5452 151.1845
427.0273 144.6783
427.5094 138.0711
427.9915 131.3224
428.4737 124.8474
428.9558 118.5105
429.4379 112.5969
429.9200 107.5105
430.4021 103.6018
430.8842 99.48395
431.3664 94.83417
431.8485 89.85406
432.3306 85.38687
432.8127 81.51640
433.2948 77.76245
433.7769 73.67105
434.2591 69.30013
434.7412 65.60497
435.2233 62.71207
435.7054 60.24341
436.1875 57.60143
436.6696 54.86078
437.1518 52.49928
437.6339 50.93480
438.1160 49.69464
438.5981 47.70264
439.0802 45.06248
439.5623 42.95128
440.0444 43.10857
440.5266 44.02039
441.0087 43.48715
441.4908 40.50079
441.9729 37.41422
442.4550 35.95750
442.9371 35.58121
443.4193 35.20314
443.9014 34.05682
444.3835 33.05969
444.8656 32.83553
445.3477 33.45152
445.8298 33.92046
446.3120 33.65263
446.7941 33.30762
447.2762 33.40204
447.7583 34.15767
448.2404 35.16745
448.7225 36.71844
449.2047 38.51991
449.6868 39.63693
450.1689 39.43604
450.6510 39.40910
451.1331 40.14111
451.6152 41.78105
452.0974 43.28592
452.5795 44.60579
453.0616 45.87068
453.5437 47.30113
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454.5079 50.36702
454.9901 51.44034
455.4722 52.28801
455.9543 53.39143
456.4364 54.76178
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457.4006 56.63008
457.8828 56.89885
458.3649 56.83409
458.8470 56.39627
459.3291 55.94154
459.8112 56.06537
460.2933 56.47234
460.7755 56.48964
461.2576 55.68944
461.7397 54.55576
462.2218 53.74927
462.7039 53.09160
463.1860 51.78868
463.6682 48.70499
464.1503 45.21413
464.6324 42.51068
465.1145 41.00957
465.5966 39.35818
466.0787 36.85184
466.5609 33.99905
467.0430 31.49577
467.5251 29.95459
468.0072 28.29768
468.4893 26.04787
468.9714 23.25482
469.4536 21.13347
469.9357 19.99207
470.4178 19.23636
470.8999 18.59946
471.3820 18.12181
471.8641 17.55421
472.3463 16.74075
472.8284 16.00011
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473.7926 16.20628
474.2747 16.88731
474.7568 17.78093
475.2390 18.89059
475.7211 20.08769
476.2032 21.33553
476.6853 22.92053
477.1674 25.26060
477.6495 28.15089
478.1317 31.00175
478.6138 33.76147
479.0959 36.58028
479.5780 39.31364
480.0601 42.05510
480.5422 45.10631
481.0244 48.61809
481.5065 52.58426
481.9886 57.13725
482.4707 62.22542
482.9528 67.32582
483.4349 71.88878
483.9171 76.68604
484.3992 82.23872
484.8813 88.82080
485.3634 95.78706
485.8455 103.2106
486.3276 110.8308
486.8098 118.2159
487.2919 124.7543
487.7740 131.7014
488.2561 139.0982
488.7382 147.0297
489.2203 155.7120
489.7025 165.4090
490.1846 175.1874
490.6667 184.3775
491.1488 192.6781
491.6309 202.0747
492.1130 213.1624
492.5952 224.4114
493.0773 233.7715
493.5594 241.2870
494.0415 248.5523
494.5236 256.5535
495.0057 264.4603
495.4879 270.7159
495.9700 275.2890
496.4521 278.1192
496.9342 279.0398
497.4163 278.2277
497.8984 276.0856
498.3806 272.7720
498.8627 267.5683
499.3448 259.0991
499.8269 248.5087
500.3090 237.4678
500.7911 226.6873
501.2733 215.5217
501.7554 203.4624
502.2375 190.6529
502.7196 177.7225
503.2017 164.0257
503.6838 150.6947
504.1660 138.4188
504.6481 127.0455
505.1302 116.5212
505.6123 107.2155
506.0944 98.48481
506.5765 89.62880
507.0587 80.14356
507.5408 71.93624
508.0229 65.47240
508.5050 60.41214
508.9871 55.20062
509.4692 49.76409
509.9514 44.68233
510.4335 40.32483
510.9156 36.59122
511.3977 33.17793
511.8798 30.06859
512.3619 27.24557
512.8441 24.72430
513.3262 22.43568
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