#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:42:05 +0300 (Thu, 07 Jun 2018) $
#$Revision: 935 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000406.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_1000406
loop_
_publ_author_name
'Griffen, D. T.'
'Ribbe, P. H.'
_publ_section_title
;
 Refinement of the crystal structure of celsian
;
_journal_name_full               'American Mineralogist'
_journal_page_first              414
_journal_page_last               418
_journal_volume                  61
_journal_year                    1976
_chemical_compound_source        R060460
_chemical_formula_sum            'Al2 Ba O8 Si2'
_chemical_name_mineral           Celsian
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.1
_cell_angle_gamma                90
_cell_length_a                   8.622
_cell_length_b                   13.078
_cell_length_c                   14.411
_cell_volume                     1471.516
_exptl_crystal_density_diffrn    3.389
_cod_original_formula_sum        'Ba (Al2 Si2) O8'
_cod_database_code               9000508
_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            R060460.rod
_rod_data_source.block           3500000
_rod_database.code               1000406
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 9000508 COD http://www.crystallography.net/cod/9000508.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
163.8349 0.0000000E+00
164.3170 1.227783
164.7991 3.130844
165.2812 3.474365
165.7633 3.820465
166.2454 5.708588
166.7276 9.723297
167.2097 15.14148
167.6918 21.92462
168.1739 29.89163
168.6560 38.31104
169.1381 47.90991
169.6203 57.25998
170.1024 62.60449
170.5845 65.20554
171.0666 65.49710
171.5487 62.42477
172.0309 56.20340
172.5130 48.77545
172.9951 40.08820
173.4772 31.28552
173.9593 24.14642
174.4414 19.90424
174.9236 17.41809
175.4057 16.08472
175.8878 15.84085
176.3699 15.29309
176.8520 12.69827
177.3341 8.873016
177.8163 5.616211
178.2984 4.022003
178.7805 3.340546
179.2626 2.397797
179.7447 1.141937
180.2268 0.1416020
180.7090 0.2840880
181.1911 1.231567
181.6732 1.944092
182.1553 1.682770
182.6374 0.8964840
183.1195 0.6060490
183.6017 0.8984680
184.0838 1.315582
184.5659 2.200653
185.0480 3.149231
185.5301 2.974670
186.0123 1.635956
186.4944 0.7098080
186.9765 1.492340
187.4586 5.335419
187.9407 10.31509
188.4228 14.29269
188.9050 16.87335
189.3871 19.01248
189.8692 20.87021
190.3513 22.33130
190.8334 24.00784
191.3155 25.89130
191.7977 28.08035
192.2798 30.31094
192.7619 32.57785
193.2440 36.31961
193.7261 43.19574
194.2082 52.83304
194.6904 61.03070
195.1725 67.29944
195.6546 72.63333
196.1367 78.93912
196.6188 86.39709
197.1009 92.96674
197.5831 98.33530
198.0652 102.5527
198.5473 102.5648
199.0294 97.84595
199.5115 89.40765
199.9937 78.31091
200.4758 64.20886
200.9579 50.52478
201.4400 39.30286
201.9221 30.65103
202.4042 22.73465
202.8864 15.31497
203.3685 8.691437
203.8506 3.624878
204.3327 0.2708740
204.8148 2.017792
205.2969 3.557587
205.7791 4.366211
206.2612 4.152557
206.7433 2.417297
207.2254 1.6876001E-02
207.7075 0.5201720
208.1896 1.548737
208.6718 3.311615
209.1539 2.894775
209.6360 0.2708740
210.1181 2.760651
210.6002 4.535278
211.0823 5.463806
211.5645 4.858459
212.0466 2.024506
212.5287 0.6911320
213.0108 1.888641
213.4929 1.122345
213.9750 0.6527710
214.4572 0.7384340
214.9393 1.136292
215.4214 1.121918
215.9035 0.5838010
216.3856 0.1521300
216.8678 0.7972410
217.3499 1.099884
217.8320 2.203003
218.3141 4.480591
218.7962 7.480225
219.2783 9.721619
219.7605 10.85208
220.2426 11.81448
220.7247 13.10452
221.2068 14.86246
221.6889 16.49902
222.1710 18.18762
222.6532 19.77176
223.1353 20.69922
223.6174 20.81720
224.0995 20.55350
224.5816 20.16391
225.0637 19.82581
225.5459 18.81909
226.0280 16.64923
226.5101 13.89877
226.9922 12.50766
227.4743 13.15289
227.9564 14.06631
228.4386 14.26221
228.9207 12.95557
229.4028 12.96289
229.8849 14.71930
230.3670 17.60867
230.8492 19.94199
231.3313 21.45288
231.8134 22.77530
232.2955 24.15540
232.7776 25.38589
233.2597 27.14066
233.7419 29.63629
234.2240 32.61249
234.7061 35.27618
235.1882 37.31848
235.6703 39.52011
236.1524 42.29382
236.6346 45.99911
237.1167 49.37817
237.5988 52.00723
238.0809 54.46338
238.5630 58.20358
239.0451 63.65881
239.5273 69.70758
240.0094 75.84177
240.4915 81.75684
240.9736 88.58298
241.4557 96.41937
241.9378 105.1454
242.4200 114.5487
242.9021 125.0740
243.3842 135.7389
243.8663 146.2168
244.3484 156.4939
244.8306 166.7978
245.3127 177.9121
245.7948 188.5583
246.2769 196.3520
246.7590 201.0284
247.2411 203.2098
247.7233 203.1790
248.2054 201.1536
248.6875 196.0272
249.1696 187.2570
249.6517 175.8377
250.1338 163.0403
250.6160 147.4683
251.0981 132.9635
251.5802 120.7754
252.0623 110.9395
252.5444 102.8342
253.0265 96.65564
253.5087 92.10403
253.9908 88.90302
254.4729 87.13464
254.9550 86.53168
255.4371 87.43417
255.9192 90.17130
256.4014 91.65421
256.8835 91.61508
257.3656 90.58435
257.8477 89.32965
258.3298 88.35962
258.8120 85.99164
259.2941 81.66293
259.7762 75.26642
260.2583 68.06360
260.7404 59.26468
261.2225 50.54837
261.7047 43.47607
262.1868 38.29120
262.6689 34.01596
263.1510 30.76859
263.6331 28.59274
264.1152 25.61005
264.5974 21.33789
265.0795 17.13272
265.5616 14.35828
266.0437 13.31851
266.5258 12.07028
267.0079 10.17413
267.4901 8.052490
267.9722 7.355133
268.4543 8.423157
268.9364 9.694427
269.4185 9.752014
269.9006 8.322052
270.3828 6.884369
270.8649 5.572968
271.3470 4.498962
271.8291 3.603119
272.3112 2.786133
272.7933 2.302887
273.2755 2.613800
273.7576 3.944397
274.2397 4.487396
274.7218 3.633850
275.2039 1.997772
275.6860 1.496368
276.1682 2.426666
276.6503 3.667450
277.1324 4.543671
277.6145 5.042847
278.0966 5.139984
278.5787 4.791565
279.0609 4.254730
279.5430 4.045288
280.0251 4.149780
280.5072 4.532257
280.9893 5.467987
281.4715 7.056458
281.9536 7.624542
282.4357 6.924896
282.9178 5.539398
283.3999 4.319336
283.8820 3.249634
284.3642 2.416779
284.8463 1.995667
285.3284 1.936676
285.8105 1.482513
286.2926 0.4327700
286.7747 0.4212040
287.2569 0.4113460
287.7390 2.848663
288.2211 4.793182
288.7032 5.074036
289.1853 4.115143
289.6674 3.903107
290.1496 4.528595
290.6317 5.311401
291.1138 5.273407
291.5959 4.584351
292.0780 4.417633
292.5602 5.373901
293.0423 7.036407
293.5244 8.321899
294.0065 9.210754
294.4886 10.09253
294.9707 11.43802
295.4529 13.11075
295.9350 14.59644
296.4171 15.80576
296.8992 16.73584
297.3813 17.23846
297.8634 17.34717
298.3456 17.46695
298.8277 17.80975
299.3098 18.39041
299.7919 19.25949
300.2740 20.44919
300.7561 21.88406
301.2383 23.22067
301.7204 24.60370
302.2025 26.60947
302.6846 30.08148
303.1667 34.27972
303.6488 38.25027
304.1310 41.88052
304.6131 45.04834
305.0952 47.14944
305.5773 48.58115
306.0594 50.40857
306.5415 54.49799
307.0237 58.63599
307.5058 60.38022
307.9879 59.31247
308.4700 57.04117
308.9521 54.95950
309.4343 52.49170
309.9164 48.60605
310.3985 41.26572
310.8806 33.37695
311.3627 27.01569
311.8448 22.22748
312.3270 18.48203
312.8091 15.73767
313.2912 13.75504
313.7733 12.25180
314.2554 11.89795
314.7375 11.34329
315.2197 9.467834
315.7018 6.473633
316.1839 4.151611
316.6660 3.809967
317.1481 4.199707
317.6302 4.290131
318.1124 3.351868
318.5945 2.756012
319.0766 3.545227
319.5587 5.184601
320.0408 5.838135
320.5229 3.389771
321.0051 0.8771970
321.4872 0.1159670
321.9693 2.476105
322.4514 4.548431
322.9335 6.099060
323.4156 6.872040
323.8978 6.373566
324.3799 2.316040
324.8620 1.110107
325.3441 2.103577
325.8262 0.4986270
326.3083 2.281006
326.7905 2.292664
327.2726 1.509827
327.7547 1.133087
328.2368 1.876526
328.7189 2.325989
329.2010 2.089569
329.6832 1.084625
330.1653 0.3296200
330.6474 0.1707460
331.1295 0.4235230
331.6116 0.3815000
332.0938 0.5257570
332.5759 0.7788700
333.0580 0.2244570
333.5401 2.215851
334.0222 3.037628
334.5043 2.005646
334.9865 0.7603450
335.4686 0.3182980
335.9507 1.047546
336.4328 1.639343
336.9149 2.223969
337.3970 2.534485
337.8792 1.617615
338.3613 1.118408
338.8434 3.459320
339.3255 4.261047
339.8076 3.285614
340.2898 2.546844
340.7719 1.942078
341.2540 1.745422
341.7361 2.617249
342.2182 4.688354
342.7003 6.569031
343.1825 7.577240
343.6646 7.749634
344.1467 8.081238
344.6288 8.559326
345.1109 9.283600
345.5930 10.34500
346.0752 11.66650
346.5573 12.91885
347.0394 13.99762
347.5215 14.98389
348.0036 16.23941
348.4857 17.74393
348.9679 18.92722
349.4500 18.66003
349.9321 17.71106
350.4142 18.51627
350.8963 21.85172
351.3784 26.02600
351.8606 28.91827
352.3427 30.66742
352.8248 32.20218
353.3069 33.65756
353.7890 35.48392
354.2711 38.66528
354.7533 43.45633
355.2354 47.84814
355.7175 49.67215
356.1996 49.92325
356.6817 50.33542
357.1638 52.17609
357.6460 54.05832
358.1281 55.09238
358.6102 55.26468
359.0923 54.63870
359.5744 52.88846
360.0565 50.51202
360.5387 47.99817
361.0208 45.63889
361.5029 42.96115
361.9850 39.64066
362.4671 35.82449
362.9492 32.00079
363.4314 28.24298
363.9135 24.59399
364.3956 21.03101
364.8777 17.39059
365.3598 14.19897
365.8419 11.44974
366.3241 9.236816
366.8062 7.724213
367.2883 7.523163
367.7704 7.455048
368.2526 7.166626
368.7347 6.565063
369.2168 6.237640
369.6989 6.807953
370.1810 7.274017
370.6631 6.751129
371.1453 4.013367
371.6274 2.132843
372.1095 1.826691
372.5916 2.794617
373.0737 2.944153
373.5558 1.571228
374.0380 0.4261170
374.5201 0.6317140
375.0022 2.766174
375.4843 4.251587
375.9664 4.724884
376.4485 4.750916
376.9307 5.595306
377.4128 7.466583
377.8949 9.213165
378.3770 10.35706
378.8591 10.88654
379.3412 11.26306
379.8234 11.57825
380.3055 11.67764
380.7876 11.30222
381.2697 10.48199
381.7518 9.706726
382.2339 8.880920
382.7161 8.264954
383.1982 9.028625
383.6803 11.36041
384.1624 13.87552
384.6445 15.64432
385.1266 16.75955
385.6088 17.41205
386.0909 17.41620
386.5730 17.36639
387.0551 18.01624
387.5372 19.27179
388.0193 20.71991
388.5015 22.00458
388.9836 23.33340
389.4657 24.85315
389.9478 26.63879
390.4299 28.98431
390.9120 32.89221
391.3942 37.10699
391.8763 40.18948
392.3584 41.15933
392.8405 41.55884
393.3226 42.62372
393.8047 43.85815
394.2869 43.33118
394.7690 38.99069
395.2511 33.55951
395.7332 28.80478
396.2154 25.50290
396.6975 21.97559
397.1796 17.30411
397.6617 12.22098
398.1438 8.015228
398.6259 5.032867
399.1081 2.727478
399.5902 0.8748780
400.0723 0.6347960
400.5544 1.005798
401.0365 0.6603090
401.5186 2.795929
402.0008 4.111847
402.4829 4.345093
402.9650 4.255127
403.4471 3.838348
403.9292 3.156311
404.4113 2.425690
404.8935 1.520111
405.3756 0.8461300
405.8577 0.6406250
406.3398 0.9457090
406.8219 1.577789
407.3040 2.831635
407.7862 3.859192
408.2683 2.961609
408.7504 6.0791001E-02
409.2325 2.006958
409.7146 2.024994
410.1967 0.5316160
410.6789 0.8291630
411.1610 2.065094
411.6431 3.093201
412.1252 3.576447
412.6073 3.769440
413.0894 4.520813
413.5716 6.237457
414.0537 7.978943
414.5358 8.510651
415.0179 8.060120
415.5000 7.398682
415.9821 6.439697
416.4643 5.748962
416.9464 5.969757
417.4285 7.172607
417.9106 8.874298
418.3927 11.25900
418.8748 13.79807
419.3570 15.82010
419.8391 16.59680
420.3212 17.32291
420.8033 18.50531
421.2854 20.07687
421.7675 21.73276
422.2497 22.72382
422.7318 24.27191
423.2139 27.13452
423.6960 32.05487
424.1781 36.83664
424.6602 41.32498
425.1424 45.51453
425.6245 49.32602
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426.5887 55.41690
427.0709 59.15973
427.5530 63.50098
428.0351 67.10022
428.5172 70.37186
428.9993 72.37671
429.4814 72.57626
429.9636 71.10825
430.4457 67.01334
430.9278 59.35886
431.4099 49.84576
431.8920 42.24561
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432.8563 31.69507
433.3384 25.97821
433.8205 19.91315
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436.2311 7.499115
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437.1953 1.614868
437.6774 1.302032
438.1595 1.161041
438.6417 1.114441
439.1238 0.8410640
439.6059 8.5541002E-02
440.0880 0.9613650
440.5701 2.237213
441.0522 3.815399
441.5344 5.057617
442.0165 5.691589
442.4986 5.723541
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443.4628 2.923157
443.9449 1.124268
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445.3913 2.742096
445.8734 2.253754
446.3555 1.322357
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449.2482 3.425812
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451.1767 9.484406
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452.1409 13.47278
452.6230 14.38834
453.1052 14.48825
453.5873 13.61700
454.0694 14.18964
454.5515 16.64847
455.0337 20.07370
455.5158 22.86230
455.9979 25.09366
456.4800 27.56229
456.9621 30.62347
457.4442 34.17270
457.9264 38.05728
458.4085 42.30026
458.8906 46.71747
459.3727 51.00488
459.8548 55.17694
460.3369 59.14914
460.8191 62.87762
461.3012 66.59601
461.7833 71.07639
462.2654 75.68655
462.7475 79.09576
463.2296 80.09332
463.7118 80.29208
464.1939 80.56458
464.6760 80.96658
465.1581 81.05078
465.6402 80.61975
466.1223 79.84476
466.6045 78.81595
467.0866 76.72824
467.5687 75.31100
468.0508 75.58673
468.5329 76.55438
469.0150 75.82553
469.4972 71.62973
469.9793 68.46191
470.4614 68.15518
470.9435 70.91971
471.4256 72.30301
471.9077 72.00671
472.3899 70.93881
472.8720 70.12595
473.3541 69.69357
473.8362 67.71555
474.3183 63.57797
474.8004 58.30750
475.2826 54.03683
475.7647 50.67194
476.2468 46.88943
476.7289 41.14575
477.2110 34.65317
477.6931 30.27048
478.1753 27.99155
478.6574 26.70712
479.1395 25.94495
479.6216 25.46942
480.1037 24.92392
480.5858 24.15158
481.0680 23.41333
481.5501 22.88712
482.0322 22.52850
482.5143 22.24692
482.9964 22.28256
483.4786 22.15726
483.9607 21.31763
484.4428 19.63693
484.9249 18.94897
485.4070 20.00497
485.8892 21.93259
486.3713 24.14267
486.8534 26.41605
487.3355 29.21515
487.8176 32.67041
488.2997 36.60773
488.7819 40.65689
489.2640 44.53345
489.7461 49.21838
490.2282 55.06903
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