#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:27:36 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1109 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000542.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_1000542
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 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            R060460.rod
_rod_data_source.block           3500000
_rod_database.code               1000542
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
143.6383 0.0000000E+00
144.1204 1.008690
144.6025 4.4158999E-02
145.0846 8.7357000E-02
145.5667 0.1726990
146.0488 2.0508001E-02
146.5310 0.1507720
147.0131 0.1940160
147.4952 1.114159
147.9773 2.283630
148.4594 3.246086
148.9415 4.051872
149.4237 5.254517
149.9058 7.754143
150.3879 10.85565
150.8700 12.45683
151.3521 11.52876
151.8342 9.905098
152.3164 9.038712
152.7985 8.893112
153.2806 9.168594
153.7627 9.654457
154.2448 10.34409
154.7269 11.36826
155.2091 12.95966
155.6912 14.75490
156.1733 16.57737
156.6554 18.41731
157.1375 20.35295
157.6196 22.50987
158.1018 24.97711
158.5839 27.40894
159.0660 29.33104
159.5481 31.56413
160.0302 34.66220
160.5123 38.74321
160.9945 43.43016
161.4766 48.09882
161.9587 53.39908
162.4408 57.59783
162.9229 60.48073
163.4050 62.45474
163.8871 63.65424
164.3693 64.15316
164.8514 64.30662
165.3335 64.96891
165.8156 65.98824
166.2977 67.72864
166.7798 70.77620
167.2620 74.48734
167.7441 78.12744
168.2262 81.56676
168.7083 84.30740
169.1904 84.88025
169.6725 83.52252
170.1547 80.40249
170.6368 74.56129
171.1189 66.73560
171.6010 59.45282
172.0831 53.90788
172.5652 49.62537
173.0474 45.14210
173.5295 40.08028
174.0116 35.67681
174.4937 33.47027
174.9758 33.31848
175.4579 33.24401
175.9401 32.76209
176.4222 32.07076
176.9043 31.03993
177.3864 29.20010
177.8685 26.92770
178.3506 25.23434
178.8328 24.11227
179.3149 22.74712
179.7970 20.57986
180.2791 18.36926
180.7612 16.84238
181.2433 16.32386
181.7255 16.44256
182.2076 16.31559
182.6897 15.69411
183.1718 15.29108
183.6539 15.28498
184.1360 15.51388
184.6181 15.87241
185.1003 16.32435
185.5824 16.78358
186.0645 16.89516
186.5466 15.48042
187.0287 15.24232
187.5108 17.26064
187.9930 20.42827
188.4751 23.42986
188.9572 25.52828
189.4393 26.82772
189.9214 27.84856
190.4035 28.08260
190.8857 28.60062
191.3678 29.41143
191.8499 30.65369
192.3320 32.56026
192.8141 35.30002
193.2962 38.80719
193.7784 42.67992
194.2605 47.56268
194.7426 52.04685
195.2247 56.02672
195.7068 59.29520
196.1889 61.44740
196.6711 62.37032
197.1532 61.77385
197.6353 59.06662
198.1174 53.51520
198.5995 46.78281
199.0816 38.93876
199.5638 30.24475
200.0459 22.53915
200.5280 16.99899
201.0101 13.30392
201.4922 10.09606
201.9743 7.178810
202.4565 4.743195
202.9386 3.141327
203.4207 2.377998
203.9028 1.684738
204.3849 0.5471650
204.8670 0.7265170
205.3492 1.709435
205.8313 2.354630
206.3134 2.643044
206.7955 2.386818
207.2776 1.431358
207.7597 0.6538620
208.2419 0.5317760
208.7240 0.7656710
209.2061 1.176292
209.6882 1.797523
210.1703 2.386406
210.6524 2.441124
211.1346 1.702896
211.6167 1.098083
212.0988 1.082283
212.5809 1.254532
213.0630 1.227249
213.5451 0.8359830
214.0273 0.2273250
214.5094 0.2789920
214.9915 0.6084060
215.4736 0.9825360
215.9557 1.271408
216.4378 1.679512
216.9200 2.398979
217.4021 3.515450
217.8842 5.012550
218.3663 6.884056
218.8484 9.901619
219.3305 12.11356
219.8127 12.79014
220.2948 12.83263
220.7769 13.29723
221.2590 14.66491
221.7411 16.45712
222.2232 17.24953
222.7054 15.64033
223.1875 14.67007
223.6696 14.67470
224.1517 15.33786
224.6338 16.39314
225.1159 17.72949
225.5980 19.20443
226.0802 20.41236
226.5623 20.65584
227.0444 21.47873
227.5265 23.40636
228.0086 25.85991
228.4907 28.13403
228.9729 29.93915
229.4550 31.34815
229.9371 32.48026
230.4192 32.92622
230.9013 33.74149
231.3834 35.43954
231.8656 37.52874
232.3477 39.18289
232.8298 40.02184
233.3119 40.54650
233.7940 41.91631
234.2761 44.30304
234.7583 46.84701
235.2404 49.21321
235.7225 51.61456
236.2046 54.56029
236.6867 58.37621
237.1688 62.43944
237.6510 65.56876
238.1331 67.60601
238.6152 69.86524
239.0973 72.90780
239.5794 76.47908
240.0615 79.99587
240.5437 83.27749
241.0258 86.56152
241.5079 90.11002
241.9900 93.89263
242.4721 98.01334
242.9542 102.8679
243.4364 108.0938
243.9185 112.7787
244.4006 116.7406
244.8827 120.0910
245.3648 123.6113
245.8469 127.1388
246.3290 128.5367
246.8112 126.1392
247.2933 120.7630
247.7754 114.6986
248.2575 107.9965
248.7396 100.9887
249.2217 93.64084
249.7039 86.14513
250.1860 79.26888
250.6681 73.37507
251.1502 68.43409
251.6323 64.23345
252.1144 60.77121
252.5966 58.18451
253.0787 56.56999
253.5608 55.75127
254.0429 55.34642
254.5250 55.29834
255.0071 55.50964
255.4893 55.67263
255.9714 56.08929
256.4535 55.90343
256.9356 54.95436
257.4177 53.24979
257.8998 50.73061
258.3820 47.20137
258.8641 42.92025
259.3462 38.76944
259.8283 34.71512
260.3104 30.86699
260.7925 26.92979
261.2747 23.23038
261.7568 20.21467
262.2389 18.09316
262.7210 16.68198
263.2031 15.67610
263.6852 15.61112
264.1674 15.14994
264.6495 13.66792
265.1316 11.85143
265.6137 10.41084
266.0958 9.657372
266.5779 9.309738
267.0601 8.738098
267.5422 7.647766
268.0243 6.750008
268.5064 6.362862
268.9885 6.129944
269.4706 5.642036
269.9528 4.756218
270.4349 3.763092
270.9170 3.310593
271.3991 3.959129
271.8812 4.211876
272.3633 3.498192
272.8455 2.720444
273.3276 2.716263
273.8097 3.601524
274.2918 4.706581
274.7739 4.921829
275.2560 3.553612
275.7382 2.797562
276.2202 3.078865
276.7024 3.616104
277.1845 3.875641
277.6666 3.792244
278.1487 3.627098
278.6308 3.653328
279.1129 4.043816
279.5951 3.990585
280.0772 3.001030
280.5593 2.061874
281.0414 1.641739
281.5235 1.776634
282.0056 2.327927
282.4878 3.248703
282.9699 4.685249
283.4520 5.418945
283.9341 5.033920
284.4162 4.468964
284.8983 3.929703
285.3805 3.512688
285.8626 3.331390
286.3447 3.486107
286.8268 3.971954
287.3089 4.536797
287.7910 5.162590
288.2732 5.876282
288.7553 6.723907
289.2374 7.662506
289.7195 8.687775
290.2016 9.840469
290.6837 10.98957
291.1659 11.38061
291.6480 10.11427
292.1301 9.143600
292.6122 8.702477
293.0943 8.767128
293.5764 9.398506
294.0586 10.64641
294.5407 12.23112
295.0228 13.39958
295.5049 13.80706
295.9870 14.19279
296.4691 14.52187
296.9513 14.86745
297.4334 15.28585
297.9155 15.79713
298.3976 16.43520
298.8797 17.27218
299.3618 18.52814
299.8440 19.56624
300.3261 20.17725
300.8082 20.69908
301.2903 21.25961
301.7724 21.93972
302.2545 23.03515
302.7367 25.00526
303.2188 28.25613
303.7009 30.73853
304.1830 32.39253
304.6651 33.42841
305.1472 33.79616
305.6294 33.60295
306.1115 33.23992
306.5936 33.09788
307.0757 33.21558
307.5578 32.50580
308.0399 31.00247
308.5221 28.82057
309.0042 25.53664
309.4863 21.56204
309.9684 17.93806
310.4505 15.37620
310.9326 13.70420
311.4148 11.81508
311.8969 8.990219
312.3790 6.790695
312.8611 5.921776
313.3432 5.866371
313.8253 5.833275
314.3075 5.480095
314.7896 4.859550
315.2717 4.088661
315.7538 2.878510
316.2359 1.935310
316.7180 1.394363
317.2001 1.112572
317.6823 0.9525220
318.1644 0.8707850
318.6465 0.8876000
319.1286 1.071800
319.6107 1.674877
320.0928 1.773655
320.5750 0.8270110
321.0571 0.2362560
321.5392 0.6070330
322.0213 0.2509420
322.5034 0.2038730
322.9855 0.1165470
323.4677 0.6169200
323.9498 1.183765
324.4319 1.763748
324.9140 2.048351
325.3961 1.643585
325.8782 0.7672230
326.3604 7.9033002E-02
326.8425 8.2203001E-02
327.3246 0.6903270
327.8067 0.9032290
328.2888 0.2525750
328.7709 0.2053030
329.2531 2.5520001E-03
329.7352 0.5412180
330.2173 0.8574220
330.6994 0.6840060
331.1815 0.1599010
331.6636 0.3403740
332.1458 1.389111
332.6279 1.660259
333.1100 0.1382480
333.5921 1.705463
334.0742 2.229733
334.5563 1.033478
335.0385 0.8000600
335.5206 1.663933
336.0027 0.9767000
336.4848 0.7894740
336.9669 1.016659
337.4490 1.741428
337.9312 3.333256
338.4133 5.608070
338.8954 7.773289
339.3775 9.076229
339.8596 9.449017
340.3417 9.870808
340.8239 10.22213
341.3060 10.73333
341.7881 11.65804
342.2702 12.84105
342.7523 13.90788
343.2344 14.58543
343.7166 14.92536
344.1987 15.32903
344.6808 15.97362
345.1629 16.52242
345.6450 16.59946
346.1271 16.70211
346.6093 17.43141
347.0914 18.98573
347.5735 21.00522
348.0556 22.83941
348.5377 24.77900
349.0198 25.87727
349.5020 25.18720
349.9841 24.47872
350.4662 25.10992
350.9483 27.11529
351.4304 29.50156
351.9125 31.21334
352.3947 32.16497
352.8768 32.99134
353.3589 33.15022
353.8410 33.71752
354.3231 35.63191
354.8052 38.24618
355.2874 40.16114
355.7695 40.31745
356.2516 39.09418
356.7337 38.72516
357.2158 40.47308
357.6979 41.33587
358.1800 40.60958
358.6621 38.86086
359.1443 36.60764
359.6264 34.04323
360.1085 31.31947
360.5906 28.67541
361.0727 26.11900
361.5548 23.62380
362.0370 21.21209
362.5191 18.84264
363.0012 16.40628
363.4833 13.92582
363.9654 11.66086
364.4475 9.924889
364.9297 8.750637
365.4118 7.542103
365.8939 6.107273
366.3760 4.864017
366.8581 3.957321
367.3402 3.362476
367.8224 3.020393
368.3045 2.923306
368.7866 3.035183
369.2687 3.342426
369.7508 4.116608
370.2329 4.459743
370.7151 3.508984
371.1972 2.280399
371.6793 1.879444
372.1614 2.698273
372.6435 3.836739
373.1256 3.948315
373.6078 2.900082
374.0899 2.731720
374.5720 4.689083
375.0541 6.960068
375.5362 8.272419
376.0183 8.630024
376.5005 8.577824
376.9826 8.211346
377.4647 7.687359
377.9468 7.694778
378.4289 8.584080
378.9110 9.277405
379.3932 8.752708
379.8753 7.632816
380.3574 7.046967
380.8395 7.609753
381.3216 8.528976
381.8037 8.740688
382.2859 8.221210
382.7680 8.073875
383.2501 9.007389
383.7322 10.56944
384.2143 11.98989
384.6964 13.21906
385.1786 14.07342
385.6607 14.09058
386.1428 13.77976
386.6249 14.25033
387.1070 15.95679
387.5891 17.80345
388.0713 18.31087
388.5534 17.64326
389.0355 17.48078
389.5176 18.23448
389.9997 19.55922
390.4818 21.61559
390.9640 24.27446
391.4461 25.87207
391.9282 25.18663
392.4103 22.72305
392.8924 20.92751
393.3745 20.85496
393.8567 20.09213
394.3388 16.96721
394.8209 12.57100
395.3030 9.144363
395.7851 7.552181
396.2672 6.882599
396.7494 5.455574
397.2315 2.592094
397.7136 0.6450120
398.1957 0.3084300
398.6778 0.5113980
399.1599 0.3615230
399.6420 0.2106250
400.1241 0.7388500
400.6063 0.7899550
401.0884 0.3459360
401.5705 3.4717999E-02
402.0526 5.2375998E-02
402.5347 3.3886001E-02
403.0168 0.5675390
403.4990 1.251606
403.9811 1.526340
404.4632 1.115070
404.9453 0.3645100
405.4274 0.1228140
405.9095 0.6887780
406.3917 1.297283
406.8738 2.026421
407.3559 2.708443
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408.8022 3.517738
409.2844 4.490730
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411.6949 11.26653
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415.5519 8.760468
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416.9982 7.549751
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419.8909 15.12496
420.3730 15.94769
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422.3015 18.05923
422.7836 19.20383
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423.7479 24.21542
424.2300 25.82227
424.7121 26.95777
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426.1584 31.11871
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428.0869 33.52072
428.5690 33.08076
429.0511 31.90202
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430.0154 27.27493
430.4975 23.52052
430.9796 19.61247
431.4617 15.88138
431.9438 12.43927
432.4260 9.438911
432.9081 6.947517
433.3902 5.034477
433.8723 3.935074
434.3544 4.554817
434.8365 4.492920
435.3187 3.130798
435.8008 1.417007
436.2829 7.1625002E-02
436.7650 0.7961880
437.2471 1.412212
437.7292 1.983696
438.2114 2.516567
438.6935 2.859974
439.1756 2.862427
439.6577 2.839806
440.1398 2.829365
440.6219 2.845184
441.1040 3.011303
441.5862 3.376572
442.0683 3.596897
442.5504 2.861408
443.0325 0.6030960
443.5146 0.8745350
443.9967 0.7132570
444.4789 0.2740550
444.9610 8.7104999E-02
445.4431 0.1641770
445.9252 0.4788890
446.4073 2.563911
446.8894 5.557930
447.3716 7.297409
447.8537 7.338394
448.3358 7.223946
448.8179 7.505898
449.3000 8.047241
449.7821 8.730843
450.2643 9.534233
450.7464 10.47069
451.2285 11.66581
451.7106 13.04378
452.1927 14.07366
452.6748 14.38921
453.1570 14.86618
453.6391 16.66010
454.1212 19.48341
454.6033 22.11460
455.0854 24.25809
455.5675 26.08757
456.0497 27.59000
456.5318 28.86282
457.0139 30.35287
457.4960 32.29178
457.9781 34.54236
458.4602 36.82682
458.9424 39.37981
459.4245 41.57985
459.9066 43.09891
460.3887 44.30309
460.8708 45.66881
461.3529 47.19498
461.8351 48.45078
462.3172 49.03069
462.7993 48.91219
463.2814 48.50310
463.7635 47.68114
464.2456 46.77094
464.7278 45.88769
465.2099 44.94818
465.6920 43.76375
466.1741 42.26636
466.6562 40.71853
467.1383 39.58457
467.6205 38.99310
468.1026 38.38910
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