#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:27:16 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1104 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000537.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_1000537
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        R060152
_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 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            R060152.rod
_rod_data_source.block           3500000
_rod_database.code               1000537
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
145.0582 0.0000000E+00
145.5403 0.2386020
146.0224 0.4168400
146.5045 0.5177040
146.9866 0.4094120
147.4688 0.1314050
147.9509 3.7239000E-02
148.4330 4.9343001E-02
148.9151 0.1067240
149.3972 0.3405420
149.8793 0.7523960
150.3615 1.183136
150.8436 1.394939
151.3257 1.173264
151.8078 0.7406350
152.2899 0.6360970
152.7720 1.047096
153.2542 1.470387
153.7363 1.671528
154.2184 1.750374
154.7005 1.863071
155.1826 2.118137
155.6647 2.496494
156.1469 2.810883
156.6290 2.975594
157.1111 3.151215
157.5932 3.320995
158.0753 3.530594
158.5574 3.863335
159.0396 4.402771
159.5217 5.175686
160.0038 5.936638
160.4859 6.674568
160.9680 7.425083
161.4501 8.209595
161.9323 9.016651
162.4144 9.798691
162.8965 10.47891
163.3786 10.99660
163.8607 11.75402
164.3428 12.84726
164.8250 14.07164
165.3071 15.31643
165.7892 16.55330
166.2713 17.76547
166.7534 18.98575
167.2355 20.20955
167.7177 21.26246
168.1998 22.35437
168.6819 23.19312
169.1640 23.42034
169.6461 22.95132
170.1282 21.90769
170.6104 20.20924
171.0925 17.94516
171.5746 15.71720
172.0567 13.67924
172.5388 11.85652
173.0209 10.35451
173.5031 9.299290
173.9852 8.461483
174.4673 7.534561
174.9494 6.555054
175.4315 5.760559
175.9136 5.331062
176.3958 5.108276
176.8779 4.840248
177.3600 4.478687
177.8421 4.101456
178.3242 3.844425
178.8063 3.722931
179.2885 3.670464
179.7706 3.665649
180.2527 3.781296
180.7348 3.719318
181.2169 3.308521
181.6990 2.854618
182.1812 2.458736
182.6633 2.165728
183.1454 1.969400
183.6275 1.853798
184.1096 1.881962
184.5917 1.879004
185.0738 1.774189
185.5560 1.687746
186.0381 1.753805
186.5202 1.987200
187.0023 2.242424
187.4844 2.259085
187.9665 1.723993
188.4487 1.451902
188.9308 1.625004
189.4129 1.959707
189.8950 2.184052
190.3771 2.208685
190.8592 2.154032
191.3414 2.258976
191.8235 2.620962
192.3056 2.958654
192.7877 3.246067
193.2698 3.491390
193.7519 3.693275
194.2341 3.843332
194.7162 3.979050
195.1983 4.197620
195.6804 4.536953
196.1625 4.815989
196.6446 5.013851
197.1268 5.112720
197.6089 5.078274
198.0910 4.906624
198.5731 4.570555
199.0552 3.992298
199.5373 3.115395
200.0195 2.311228
200.5016 1.829885
200.9837 1.611654
201.4658 1.347706
201.9479 0.8896200
202.4300 0.4094450
202.9122 0.1417030
203.3943 6.2711999E-02
203.8764 3.3057999E-02
204.3585 4.3543000E-02
204.8406 0.1658880
205.3227 0.3168490
205.8048 0.5815260
206.2870 0.7996900
206.7691 0.8290810
207.2512 0.6597710
207.7333 0.4357930
208.2154 0.3182410
208.6975 0.3314300
209.1797 0.3082810
209.6618 0.1449320
210.1439 1.1723000E-02
210.6260 6.9587998E-02
211.1081 1.6710000E-02
211.5902 8.0254003E-02
212.0724 0.1459580
212.5545 0.1856590
213.0366 0.1763060
213.5187 0.1083850
214.0008 1.2260000E-03
214.4829 0.1525420
214.9651 0.3452910
215.4472 0.5409260
215.9293 0.6961040
216.4114 0.8317380
216.8935 0.8761290
217.3756 0.6399140
217.8578 0.4538750
218.3399 0.6200900
218.8220 1.171190
219.3041 1.837408
219.7862 2.188715
220.2683 1.964304
220.7505 1.916555
221.2326 2.146893
221.7147 2.471621
222.1968 2.777407
222.6789 3.027342
223.1610 3.212189
223.6432 3.312752
224.1253 3.261112
224.6074 3.260071
225.0895 3.337410
225.5716 3.450726
226.0537 3.559704
226.5358 3.654160
227.0180 3.754383
227.5001 3.891560
227.9822 4.079638
228.4643 4.261843
228.9464 4.429533
229.4285 4.592281
229.9107 4.738325
230.3928 4.862619
230.8749 5.027792
231.3570 5.339830
231.8391 5.814056
232.3212 6.252594
232.8034 6.577656
233.2855 6.867607
233.7676 7.248898
234.2497 7.761868
234.7318 8.262106
235.2139 8.512428
235.6961 8.550558
236.1782 8.735306
236.6603 9.214508
237.1424 9.876472
237.6245 10.56648
238.1066 11.27571
238.5888 11.99218
239.0709 12.74727
239.5530 13.51547
240.0351 14.20271
240.5172 14.65355
240.9993 15.02844
241.4815 15.66237
241.9636 16.65905
242.4457 17.70708
242.9278 18.60427
243.4099 19.38585
243.8920 20.10554
244.3742 20.85983
244.8563 21.55461
245.3384 21.95255
245.8205 21.98161
246.3026 21.85522
246.7847 21.70552
247.2668 21.49951
247.7490 21.17629
248.2311 20.73294
248.7132 20.14362
249.1953 19.29874
249.6774 18.08171
250.1595 16.84373
250.6417 15.66683
251.1238 14.57826
251.6059 13.62318
252.0880 12.82378
252.5701 12.16785
253.0522 11.62218
253.5344 11.21434
254.0165 10.87903
254.4986 10.61650
254.9807 10.39478
255.4628 10.18098
255.9449 9.963737
256.4271 9.741646
256.9092 9.526997
257.3913 9.396393
257.8734 9.111191
258.3555 8.555759
258.8376 7.888546
259.3198 7.232895
259.8019 6.636591
260.2840 6.101868
260.7661 5.645275
261.2482 5.314518
261.7303 4.983934
262.2125 4.606495
262.6946 4.228224
263.1767 3.906990
263.6588 3.648453
264.1409 3.397095
264.6230 3.035751
265.1052 2.417391
265.5873 2.029572
266.0694 1.984961
266.5515 2.060192
267.0336 2.146667
267.5157 2.216274
267.9979 2.242992
268.4800 2.113880
268.9621 1.719282
269.4442 1.462185
269.9263 1.452351
270.4084 1.502399
270.8906 1.440186
271.3727 1.253567
271.8548 1.079857
272.3369 1.098227
272.8190 1.430859
273.3011 1.566689
273.7833 1.332859
274.2654 1.089561
274.7475 1.063557
275.2296 1.243343
275.7117 1.444057
276.1938 1.490385
276.6760 1.323927
277.1581 1.266659
277.6402 1.504837
278.1223 1.684605
278.6044 1.585918
279.0865 1.268486
279.5686 0.9540350
280.0508 0.8162310
280.5329 0.8567490
281.0150 0.9648210
281.4971 1.246681
281.9792 1.474493
282.4613 1.487595
282.9435 1.373690
283.4256 1.366385
283.9077 1.640554
284.3898 2.141848
284.8719 2.360794
285.3540 2.072029
285.8362 1.803116
286.3183 1.678169
286.8004 1.669304
287.2825 1.730242
287.7646 1.845428
288.2467 1.989870
288.7289 2.075106
289.2110 1.990456
289.6931 1.986786
290.1752 2.184034
290.6573 2.464081
291.1394 2.641993
291.6216 2.641409
292.1037 2.563437
292.5858 2.628115
293.0679 2.980606
293.5500 3.193926
294.0321 3.098192
294.5143 2.898317
294.9964 2.813433
295.4785 2.902647
295.9606 3.107450
296.4427 3.357195
296.9248 3.674330
297.4070 3.970732
297.8891 4.329756
298.3712 4.615465
298.8533 4.606657
299.3354 4.299580
299.8175 4.041733
300.2997 4.208689
300.7818 4.889088
301.2639 5.471964
301.7460 5.957848
302.2281 6.345211
302.7102 6.590403
303.1924 6.713335
303.6745 6.833717
304.1566 7.036394
304.6387 7.324064
305.1208 7.657890
305.6029 8.273300
306.0851 8.709738
306.5672 8.678490
307.0493 8.262344
307.5314 7.736717
308.0135 7.249266
308.4956 6.774990
308.9778 6.209948
309.4599 5.421709
309.9420 4.720186
310.4241 4.242195
310.9062 3.917917
311.3883 3.640238
311.8705 3.382229
312.3526 3.100985
312.8347 2.678471
313.3168 2.019947
313.7989 1.461084
314.2810 1.056953
314.7632 0.7922520
315.2453 0.6726550
315.7274 0.7053680
316.2095 0.8088930
316.6916 0.8800830
317.1737 0.9146350
317.6559 0.9356060
318.1380 0.9577200
318.6201 0.9585760
319.1022 0.9111120
319.5843 0.8132290
320.0664 0.6897300
320.5485 0.5447080
321.0306 0.3778400
321.5128 0.3220880
321.9949 0.4680770
322.4770 0.6447810
322.9591 0.8011930
323.4412 0.9083190
323.9233 0.8493160
324.4055 0.4867630
324.8876 0.1009650
325.3697 0.3409860
325.8518 0.1221770
326.3339 0.4905910
326.8160 0.3720190
327.2982 5.9959002E-02
327.7803 0.4345170
328.2624 0.5880220
328.7445 0.5647950
329.2266 0.4605710
329.7087 0.1907410
330.1909 1.0930001E-03
330.6730 2.7799999E-04
331.1551 8.2069002E-02
331.6372 9.3603000E-02
332.1193 1.1234000E-02
332.6014 0.1313800
333.0836 9.2639998E-02
333.5657 0.2376120
334.0478 0.3006400
334.5299 0.2307510
335.0120 0.8331260
335.4941 1.017218
335.9763 0.7541180
336.4584 0.4264680
336.9405 0.4013370
337.4226 0.7148110
337.9047 0.9069600
338.3868 0.8579900
338.8690 0.8179300
339.3511 0.8984220
339.8332 1.096014
340.3153 1.392357
340.7974 1.798393
341.2795 2.276945
341.7617 2.570761
342.2438 2.486160
342.7259 2.476528
343.2080 2.687405
343.6901 3.031876
344.1722 3.388443
344.6544 3.699926
345.1365 3.946177
345.6186 4.106142
346.1007 4.073214
346.5828 4.195232
347.0649 4.546211
347.5471 4.952997
348.0292 5.267797
348.5113 5.475809
348.9934 5.679317
349.4755 5.992922
349.9576 6.447498
350.4398 6.857937
350.9219 7.164549
351.4040 7.494045
351.8861 7.891657
352.3682 8.372833
352.8503 8.957458
353.3325 9.671539
353.8146 10.48352
354.2967 11.05820
354.7788 11.20217
355.2609 11.33769
355.7430 11.62460
356.2252 11.93662
356.7073 12.08523
357.1894 11.97907
357.6715 11.68736
358.1536 11.38700
358.6357 11.17863
359.1179 10.79582
359.5999 10.15098
360.0821 9.385153
360.5642 8.571644
361.0463 7.742077
361.5284 6.950867
362.0105 6.259205
362.4926 5.674253
362.9748 5.167055
363.4569 4.774992
363.9390 4.420908
364.4211 4.089212
364.9032 3.767639
365.3853 3.451387
365.8675 3.144695
366.3496 2.838848
366.8317 2.439013
367.3138 1.740252
367.7959 1.217312
368.2780 1.050739
368.7602 1.082132
369.2423 1.124689
369.7244 1.098896
370.2065 1.036705
370.6886 0.9921550
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371.6529 0.9691890
372.1350 1.159231
372.6171 1.340818
373.0992 1.386925
373.5813 1.286272
374.0634 1.131041
374.5456 0.9939840
375.0277 0.8731590
375.5098 0.8126600
375.9919 0.8380930
376.4740 0.9034040
376.9561 1.008310
377.4383 1.134113
377.9204 1.241655
378.4025 1.308882
378.8846 1.342810
379.3667 1.367754
379.8488 1.396074
380.3310 1.392670
380.8131 1.270285
381.2952 1.133129
381.7773 1.105831
382.2594 1.237965
382.7415 1.404114
383.2237 1.469816
383.7058 1.473215
384.1879 1.459974
384.6700 1.370192
385.1521 1.343851
385.6342 1.525345
386.1164 1.910587
386.5985 2.274117
387.0806 2.482512
387.5627 2.588640
388.0448 2.671867
388.5269 2.707783
389.0091 2.767624
389.4912 2.949522
389.9733 3.209934
390.4554 3.434042
390.9375 3.600956
391.4196 3.702896
391.9018 3.747295
392.3839 3.764599
392.8660 3.789003
393.3481 3.886311
393.8302 3.953405
394.3123 3.793558
394.7945 3.366816
395.2766 2.884369
395.7587 2.384853
396.2408 1.892185
396.7229 1.446526
397.2050 1.051258
397.6872 0.7243820
398.1693 0.4936580
398.6514 0.3691940
399.1335 0.2527560
399.6156 0.1477470
400.0977 4.2116001E-02
400.5798 9.9578999E-02
401.0620 0.2589570
401.5441 0.3395100
402.0262 0.2524870
402.5083 6.2077001E-02
402.9904 -0.2273014
403.4725 0.1837322
403.9547 0.4143028
404.4368 0.4741080
404.9189 -0.1483145
405.4010 0.1102184
405.8831 1.5704481E-02
406.3652 -9.3286335E-02
406.8474 0.2892370
407.3295 -0.2339568
407.8116 0.1407721
408.2937 0.1570667
408.7758 0.3374079
409.2579 0.1625216
409.7401 0.1126630
410.2222 0.2622070
410.7043 0.2209950
411.1864 1.4732000E-02
411.6685 0.1297130
412.1506 0.1626340
412.6328 0.1900180
413.1149 0.2319490
413.5970 0.2745550
414.0791 0.3097690
414.5612 0.3332900
415.0433 0.3284820
415.5255 0.2479550
416.0076 4.1627999E-02
416.4897 6.6959001E-02
416.9718 1.4914000E-02
417.4539 0.1316990
417.9360 0.2241920
418.4182 0.2894730
418.9003 0.3418250
419.3824 0.3851300
419.8645 0.4247490
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420.8287 0.5607930
421.3109 0.6653000
421.7930 0.7986470
422.2751 0.9611430
422.7572 1.155630
423.2393 1.383512
423.7214 1.638176
424.2036 1.940475
424.6857 2.285442
425.1678 2.551725
425.6499 2.669397
426.1320 2.751589
426.6141 2.923777
427.0963 3.171425
427.5784 3.379868
428.0605 3.538284
428.5426 3.613897
429.0247 3.526827
429.5068 3.265150
429.9890 2.975283
430.4711 2.747421
430.9532 2.558870
431.4353 2.333973
431.9174 2.044065
432.3995 1.758923
432.8817 1.516560
433.3638 1.305330
433.8459 1.092358
434.3280 0.8650880
434.8101 0.6574000
435.2922 0.5303420
435.7744 0.5200140
436.2565 0.4348470
436.7386 0.1697580
437.2207 9.3533002E-02
437.7028 0.2409950
438.1849 0.2693560
438.6671 0.2013970
439.1492 3.7475999E-02
439.6313 0.1941930
440.1134 0.3225820
440.5955 0.1330530
441.0776 0.1074160
441.5598 0.4232060
442.0418 0.8640730
442.5240 1.200741
443.0061 1.376585
443.4882 1.502836
443.9703 1.707823
444.4524 1.983292
444.9345 2.381504
445.4167 3.050528
445.8988 3.696283
446.3809 4.189350
446.8630 4.580067
447.3451 4.980057
447.8272 5.444633
448.3094 5.964201
448.7915 6.531029
449.2736 7.182016
449.7557 7.772604
450.2378 8.225727
450.7199 8.635727
451.2021 9.010908
451.6842 9.369804
452.1663 9.867313
452.6484 10.74416
453.1305 11.89023
453.6126 12.75641
454.0948 13.19390
454.5769 13.61916
455.0590 14.29745
455.5411 15.15999
456.0232 16.12111
456.5053 17.19196
456.9875 18.30829
457.4696 19.40532
457.9517 20.49366
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