#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:53:29 +0300 (Thu, 07 Jun 2018) $
#$Revision: 993 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000450.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_1000450
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 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            R060152.rod
_rod_data_source.block           3500000
_rod_database.code               1000450
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
145.2251 0.0000000E+00
145.7072 1.190979
146.1893 0.3842930
146.6714 0.1410220
147.1535 1.226624
147.6356 2.335114
148.1178 3.213821
148.5999 4.817444
149.0820 7.340363
149.5641 10.37672
150.0462 13.43652
150.5283 16.20517
151.0105 19.19490
151.4926 20.68217
151.9747 22.27794
152.4568 23.92203
152.9389 25.51718
153.4210 27.16721
153.9032 29.04951
154.3853 31.23555
154.8674 33.54062
155.3495 35.82936
155.8316 37.88977
156.3138 40.42302
156.7959 43.21223
157.2780 46.53526
157.7601 50.91701
158.2422 57.39793
158.7243 64.28838
159.2065 70.83440
159.6886 76.76294
160.1707 82.61795
160.6528 88.23824
161.1349 93.92145
161.6170 100.3861
162.0992 109.6708
162.5813 118.6882
163.0634 125.4669
163.5455 129.6443
164.0276 131.4879
164.5097 129.8740
164.9919 125.6276
165.4740 121.9374
165.9561 119.8505
166.4382 119.2443
166.9203 120.0577
167.4025 123.6354
167.8846 127.2258
168.3667 129.8372
168.8488 131.3318
169.3309 130.7029
169.8130 126.6870
170.2952 120.3786
170.7773 113.1751
171.2594 104.4295
171.7415 95.75308
172.2236 88.32974
172.7057 82.12337
173.1879 76.74867
173.6700 72.28961
174.1521 68.42204
174.6342 64.58148
175.1163 60.56137
175.5984 56.94241
176.0806 54.22205
176.5627 51.79173
177.0448 49.83243
177.5269 48.74118
178.0090 48.28450
178.4911 48.59930
178.9733 49.61465
179.4554 50.42468
179.9375 50.94208
180.4196 51.51808
180.9017 51.79143
181.3839 51.19701
181.8660 50.01859
182.3481 49.07368
182.8302 48.77982
183.3123 48.99129
183.7944 49.32695
184.2766 49.74113
184.7587 50.47458
185.2408 52.07562
185.7229 54.39195
186.2050 56.57150
186.6871 57.81010
187.1693 58.50792
187.6514 60.12804
188.1335 62.84746
188.6156 66.13130
189.0977 69.06235
189.5798 71.68161
190.0620 75.00490
190.5441 79.71754
191.0262 85.69580
191.5083 91.92247
191.9904 98.28650
192.4725 105.2241
192.9547 113.6670
193.4368 123.7171
193.9189 134.2551
194.4010 145.2177
194.8831 156.5000
195.3652 166.8322
195.8474 176.8576
196.3295 184.7728
196.8116 187.4509
197.2937 184.9784
197.7758 176.9409
198.2579 161.4215
198.7401 138.2476
199.2222 115.5035
199.7043 93.44868
200.1864 72.84947
200.6685 55.37837
201.1507 41.24614
201.6328 29.70999
202.1149 20.60384
202.5970 14.03389
203.0791 8.767944
203.5612 4.919022
204.0434 2.253082
204.5255 0.3481750
205.0076 0.6561280
205.4897 1.460190
205.9718 2.604156
206.4539 4.243286
206.9361 5.244751
207.4182 5.309891
207.9003 4.763596
208.3824 4.709381
208.8645 5.320129
209.3466 5.973419
209.8288 6.262146
210.3109 6.082626
210.7930 6.046631
211.2751 6.413933
211.7572 6.911255
212.2393 6.424461
212.7215 4.601929
213.2036 2.578934
213.6857 1.053986
214.1678 0.1123350
214.6499 0.5718690
215.1321 0.8193970
215.6142 0.8472600
216.0963 1.618408
216.5784 3.275177
217.0605 5.385254
217.5426 7.748260
218.0248 10.46169
218.5069 13.05084
218.9890 15.34219
219.4711 17.47009
219.9532 20.22954
220.4353 24.15594
220.9175 27.87287
221.3996 30.57246
221.8817 32.09532
222.3638 32.95665
222.8459 33.11843
223.3280 32.63760
223.8102 31.78808
224.2923 30.36922
224.7744 28.85881
225.2565 27.44128
225.7386 25.73638
226.2208 25.03299
226.7029 25.46199
227.1850 26.98538
227.6671 29.44627
228.1492 33.04073
228.6313 37.28845
229.1135 41.96634
229.5956 47.41025
230.0777 52.60448
230.5598 57.42850
231.0419 61.95585
231.5240 66.68089
232.0062 71.84911
232.4883 76.88705
232.9704 81.35289
233.4525 84.69231
233.9346 88.66206
234.4167 93.48335
234.8989 99.02959
235.3810 104.6597
235.8631 110.2424
236.3452 116.1718
236.8273 122.7525
237.3095 130.1428
237.7916 137.7960
238.2737 145.6505
238.7558 153.7680
239.2379 162.5544
239.7200 172.1510
240.2022 182.2290
240.6843 192.6716
241.1664 203.3372
241.6485 214.7356
242.1306 227.2884
242.6127 240.6382
243.0949 253.0004
243.5770 264.2834
244.0591 274.7698
244.5412 284.6727
245.0233 294.8778
245.5054 302.7872
245.9876 308.6641
246.4697 312.1448
246.9518 312.2470
247.4339 309.0777
247.9160 302.3521
248.3981 291.4988
248.8803 274.2531
249.3624 258.0772
249.8445 243.0559
250.3266 229.1873
250.8087 216.3929
251.2909 204.6264
251.7730 194.1719
252.2551 185.2312
252.7372 177.6073
253.2193 171.8939
253.7014 168.6205
254.1836 167.0618
254.6657 165.7455
255.1478 164.9775
255.6299 163.9164
256.1120 162.4216
256.5941 161.0023
257.0763 157.5008
257.5584 151.5303
258.0405 143.6896
258.5226 135.2420
259.0047 126.1244
259.4868 116.3717
259.9690 105.7106
260.4511 93.58413
260.9332 83.18966
261.4153 74.81388
261.8974 67.78080
262.3795 60.99989
262.8617 54.08913
263.3438 48.09860
263.8259 43.42455
264.3080 40.23537
264.7901 37.04684
265.2722 33.84825
265.7544 30.84626
266.2365 28.34331
266.7186 26.42395
267.2007 24.57802
267.6829 22.66620
268.1650 20.67180
268.6471 19.24854
269.1292 18.49419
269.6113 18.01884
270.0934 17.39783
270.5756 16.62938
271.0577 15.99710
271.5398 15.53465
272.0219 15.20795
272.5040 15.10717
272.9861 15.27932
273.4683 15.51007
273.9504 15.53653
274.4325 15.26267
274.9146 15.22451
275.3967 15.51182
275.8788 15.50608
276.3610 15.93089
276.8431 16.02129
277.3252 15.79521
277.8073 14.30468
278.2894 14.44693
278.7715 13.93482
279.2537 13.39583
279.7358 13.76785
280.2179 12.46126
280.7000 12.81884
281.1821 12.51212
281.6642 12.50942
282.1464 11.84831
282.6285 11.39060
283.1106 11.04166
283.5927 10.87824
284.0748 11.15687
284.5569 11.93703
285.0391 12.61302
285.5212 12.58127
286.0033 11.92497
286.4854 11.64336
286.9675 11.86754
287.4496 12.51053
287.9318 13.46469
288.4139 14.74068
288.8960 16.14982
289.3781 17.68545
289.8602 19.30454
290.3424 20.80129
290.8245 22.16967
291.3066 23.38982
291.7887 24.32664
292.2708 25.01635
292.7530 25.75981
293.2351 26.70451
293.7172 27.83011
294.1993 29.06621
294.6814 30.42684
295.1635 31.84352
295.6457 33.19396
296.1278 34.50614
296.6099 35.89188
297.0920 37.40193
297.5741 38.99953
298.0562 40.54927
298.5384 42.02263
299.0205 43.62832
299.5026 45.59584
299.9847 47.85067
300.4668 50.26043
300.9489 52.63171
301.4311 55.16307
301.9132 58.16776
302.3953 61.65485
302.8774 65.19763
303.3595 68.72082
303.8416 72.05251
304.3238 74.99927
304.8059 77.61604
305.2880 79.63211
305.7701 80.96727
306.2522 81.54267
306.7343 80.80578
307.2165 78.03955
307.6986 73.85873
308.1807 68.98959
308.6628 63.36048
309.1449 57.37698
309.6270 50.94408
310.1092 44.23460
310.5913 38.01122
311.0734 32.58649
311.5555 27.85938
312.0376 23.87645
312.5197 20.75914
313.0019 18.04984
313.4840 15.35193
313.9661 12.83266
314.4482 10.80610
314.9304 9.701294
315.4125 8.913788
315.8946 8.099358
316.3767 7.192291
316.8588 6.368637
317.3409 5.667953
317.8231 5.097916
318.3052 4.665863
318.7873 4.736229
319.2694 4.621407
319.7515 3.843903
320.2336 2.312660
320.7158 1.164215
321.1979 1.023308
321.6800 1.276779
322.1621 1.373909
322.6442 1.061951
323.1263 0.7309110
323.6085 0.5437010
324.0906 0.4788740
324.5727 0.1814270
325.0548 0.6259840
325.5369 1.531204
326.0190 2.283371
326.5012 3.024536
326.9833 3.424339
327.4654 3.262764
327.9475 2.684563
328.4296 2.272232
328.9117 2.094139
329.3939 2.023880
329.8760 2.022690
330.3581 2.174820
330.8402 2.245888
331.3223 2.224907
331.8044 2.129944
332.2866 1.995964
332.7687 1.834229
333.2508 1.623878
333.7329 1.377609
334.2150 1.123726
334.6971 0.6741490
335.1793 7.8544997E-02
335.6614 0.9291840
336.1435 1.568314
336.6256 1.867386
337.1077 2.318756
337.5899 3.067253
338.0720 4.107140
338.5541 5.123413
339.0362 6.131287
339.5183 7.107544
340.0005 8.021774
340.4826 8.882217
340.9647 9.661285
341.4468 10.26394
341.9289 10.82723
342.4110 11.91129
342.8932 13.57219
343.3753 15.30022
343.8574 16.86094
344.3395 18.29623
344.8216 19.60798
345.3037 20.73353
345.7859 21.69389
346.2680 22.53441
346.7501 23.29726
347.2322 24.22270
347.7143 25.44451
348.1964 26.93044
348.6786 28.65280
349.1607 30.67262
349.6428 32.68430
350.1249 34.27281
350.6070 35.57109
351.0891 37.03382
351.5713 38.94644
352.0534 41.06161
352.5355 43.13186
353.0176 45.12540
353.4997 46.91080
353.9818 48.40140
354.4640 49.60370
354.9461 50.55890
355.4282 51.35680
355.9103 51.79488
356.3924 51.56699
356.8745 50.78102
357.3567 49.87466
357.8388 49.53523
358.3209 48.94243
358.8030 47.24476
359.2851 43.96382
359.7672 40.49062
360.2494 37.53370
360.7315 34.89321
361.2136 32.24667
361.6957 29.38749
362.1779 26.52950
362.6600 23.79827
363.1421 21.22222
363.6242 18.61797
364.1063 15.59699
364.5884 12.64330
365.0706 10.27705
365.5527 8.889915
366.0348 7.799858
366.5169 6.910942
366.9990 6.213882
367.4811 5.627800
367.9633 5.270027
368.4454 4.933815
368.9275 4.500549
369.4096 3.803665
369.8917 3.239784
370.3738 2.841370
370.8560 2.578354
371.3381 2.364006
371.8202 2.121918
372.3023 2.028221
372.7844 2.125557
373.2665 2.383095
373.7487 2.960182
374.2308 3.923218
374.7129 5.139351
375.1950 6.521950
375.6771 8.209465
376.1592 9.622131
376.6414 10.52779
377.1235 10.99162
377.6056 11.82362
378.0877 13.18208
378.5698 14.37818
379.0519 14.63795
379.5341 13.95869
380.0162 13.71970
380.4983 14.25902
380.9804 15.23336
381.4625 15.86337
381.9446 16.16756
382.4268 16.42918
382.9089 16.69215
383.3910 16.98693
383.8731 17.49225
384.3553 18.22944
384.8374 19.12376
385.3195 20.05560
385.8016 21.09664
386.2837 22.39945
386.7658 24.06480
387.2480 25.93372
387.7301 27.92846
388.2122 30.01791
388.6943 32.00818
389.1764 33.71954
389.6585 35.30294
390.1407 36.92200
390.6228 38.87215
391.1049 40.51698
391.5870 41.42782
392.0691 41.67841
392.5512 41.50116
393.0334 41.64658
393.5155 40.96210
393.9976 38.50717
394.4797 33.72752
394.9618 28.64909
395.4439 23.39891
395.9261 18.36822
396.4082 14.09012
396.8903 10.79535
397.3724 8.091690
397.8545 5.958328
398.3366 4.405975
398.8188 2.979477
399.3009 1.339600
399.7830 2.1850999E-02
400.2651 0.6017380
400.7472 0.2207640
401.2293 0.5871660
401.7115 0.1044850
402.1936 0.8675690
402.6757 1.196785
403.1578 0.5565870
403.6399 0.1661990
404.1220 0.5697330
404.6042 0.5727080
405.0863 0.7391280
405.5684 1.067955
406.0505 1.555641
406.5326 2.174828
407.0147 2.915291
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407.9790 5.326157
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408.9432 8.365608
409.4254 9.349785
409.9075 10.40720
410.3896 12.04733
410.8717 14.11160
411.3538 15.88593
411.8359 17.21770
412.3181 18.30005
412.8002 19.39777
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413.7644 21.38667
414.2465 21.99208
414.7286 22.47138
415.2108 23.11162
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420.5140 36.75468
420.9962 39.29094
421.4783 41.72514
421.9604 43.82698
422.4425 46.36526
422.9246 49.62772
423.4067 53.35654
423.8889 57.24814
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424.8531 65.77430
425.3352 69.34068
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426.2994 75.55185
426.7816 79.72744
427.2637 83.34768
427.7458 85.51295
428.2279 86.35343
428.7100 85.39428
429.1921 82.36089
429.6743 77.68839
430.1564 72.41942
430.6385 66.55602
431.1206 60.08195
431.6028 52.68608
432.0849 44.38542
432.5670 36.96219
433.0491 30.37074
433.5312 24.74345
434.0133 20.42844
434.4955 17.26991
434.9776 14.17469
435.4597 10.73890
435.9418 7.400703
436.4239 5.112411
436.9060 3.777748
437.3882 2.650787
437.8703 1.249718
438.3524 0.2270280
438.8345 1.512306
439.3166 2.580902
439.7987 3.447731
440.2809 4.078979
440.7630 4.527596
441.2451 4.870178
441.7272 5.143311
442.2093 5.314941
442.6914 5.421234
443.1736 5.437515
443.6557 5.204361
444.1378 4.585732
444.6199 3.747589
445.1020 2.786964
445.5841 1.683861
446.0663 0.5290450
446.5484 0.6062700
447.0305 1.800224
447.5126 3.197136
447.9947 4.998955
448.4768 6.734352
448.9590 8.262077
449.4411 9.567772
449.9232 11.01457
450.4053 12.63943
450.8874 14.37038
451.3695 16.07829
451.8517 17.67532
452.3338 19.71960
452.8159 22.37021
453.2980 25.33324
453.7801 27.98244
454.2622 30.25769
454.7444 32.76390
455.2265 35.75806
455.7086 39.20239
456.1907 42.81087
456.6729 46.62950
457.1550 50.61209
457.6371 55.00089
458.1192 59.54520
458.6013 63.84105
459.0834 67.63711
459.5656 71.18671
460.0477 74.65581
460.5298 78.10760
461.0119 81.49878
461.4940 85.11240
461.9761 88.48561
462.4583 91.42523
462.9404 93.98059
463.4225 95.54159
463.9046 95.46133
464.3867 94.43523
464.8688 93.12469
465.3510 91.79609
465.8331 90.07088
466.3152 87.47205
466.7973 84.33910
467.2794 81.90362
467.7615 80.35273
468.2437 79.36883
468.7258 78.87583
469.2079 78.90684
469.6900 79.34077
470.1721 80.48389
470.6542 81.68884
471.1364 82.49422
471.6185 83.18040
472.1006 82.30582
472.5827 79.43279
473.0648 74.95296
473.5469 69.79741
474.0291 63.90569
474.5112 58.05762
474.9933 52.55860
475.4754 47.44954
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