#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:34:07 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1152 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000571.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_1000571
loop_
_publ_author_name
'Hejny, C.'
'Miletich, R.'
'Jasser, A.'
'Schouwink, P.'
'Crichton, W.'
'Kahlenberg, V.'
_publ_section_title
;
 Second-order P6c2-P31c transition and structural crystallography of the
 cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1749
_journal_page_last               1763
_journal_paper_doi               10.2138/am.2012.4175
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'San Benito, California, USA'
_chemical_formula_sum            'Ba O9 Si3 Ti'
_chemical_name_mineral           Benitoite
_space_group_IT_number           188
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.6430
_cell_length_b                   6.6430
_cell_length_c                   9.7660
_cell_volume                     373.229
_exptl_crystal_density_diffrn    3.679
_cod_original_formula_sum        'Ba Ti Si3 O9'
_cod_database_code               9014388
_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            R050320.rod
_rod_data_source.block           3500000
_rod_database.code               1000571
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 9014388 COD http://www.crystallography.net/cod/9014388.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
100.7194 0.0000000E+00
101.2015 6.5661997E-02
101.6837 0.8062100
102.1658 2.007885
102.6479 2.331451
103.1300 1.620308
103.6121 1.125340
104.0942 2.163040
104.5764 4.028355
105.0585 5.646042
105.5406 6.403786
106.0227 6.547714
106.5048 6.809689
106.9869 6.862720
107.4691 7.519566
107.9512 9.534088
108.4333 12.59435
108.9154 15.67533
109.3975 17.74084
109.8796 18.53843
110.3618 19.98600
110.8439 22.85470
111.3260 25.74742
111.8081 28.20042
112.2902 30.08021
112.7723 31.44413
113.2544 32.39788
113.7366 33.23957
114.2187 33.16629
114.7008 31.86712
115.1829 30.24405
115.6650 29.36172
116.1471 29.63854
116.6293 29.70520
117.1114 29.56650
117.5935 29.82625
118.0756 30.26721
118.5577 30.84073
119.0398 31.56857
119.5220 32.55768
120.0041 34.00087
120.4862 35.55848
120.9683 36.65665
121.4504 37.52567
121.9325 37.60295
122.4147 36.32590
122.8968 33.63716
123.3789 30.28051
123.8610 26.03093
124.3431 21.47675
124.8252 17.10928
125.3074 12.98691
125.7895 9.244987
126.2716 6.190800
126.7537 4.023098
127.2358 2.315208
127.7179 0.8736840
128.2001 0.2855490
128.6822 1.122139
129.1643 1.560619
129.6464 1.640785
130.1285 1.861729
130.6107 2.798653
131.0928 3.321758
131.5749 2.921700
132.0570 1.847145
132.5391 0.6781850
133.0212 6.3910998E-02
133.5034 0.2976610
133.9855 0.6593550
134.4676 0.9736290
134.9497 1.516956
135.4318 2.304050
135.9139 3.386532
136.3960 5.123913
136.8782 7.867451
137.3603 11.76619
137.8424 15.95203
138.3245 20.24547
138.8066 24.64352
139.2887 29.40630
139.7709 34.81066
140.2530 40.16054
140.7351 44.60132
141.2172 48.22717
141.6993 51.24591
142.1814 53.60159
142.6636 55.36086
143.1457 56.68477
143.6278 57.07718
144.1099 57.64428
144.5920 59.38404
145.0741 62.28389
145.5563 65.47392
146.0384 68.09657
146.5205 70.02909
147.0026 72.40927
147.4847 75.62248
147.9668 79.24771
148.4490 83.07913
148.9311 87.06381
149.4132 91.35438
149.8953 96.13931
150.3774 101.4111
150.8595 107.3669
151.3417 114.3014
151.8238 121.5899
152.3059 128.6581
152.7880 135.2582
153.2701 141.7570
153.7522 148.9788
154.2344 156.9429
154.7165 165.7251
155.1986 174.9324
155.6807 185.0683
156.1628 196.6849
156.6449 209.9945
157.1271 225.0538
157.6092 242.3632
158.0913 262.6959
158.5734 284.0154
159.0555 310.0919
159.5376 337.3643
160.0198 357.2012
160.5019 366.0896
160.9840 361.8102
161.4661 343.0411
161.9482 302.9498
162.4303 256.4947
162.9125 210.4219
163.3946 164.9113
163.8767 125.0188
164.3588 95.18066
164.8409 73.33601
165.3230 55.66051
165.8052 42.48116
166.2873 32.52533
166.7694 24.70638
167.2515 19.29658
167.7336 15.06991
168.2157 11.73633
168.6979 9.052357
169.1800 6.821457
169.6621 5.049065
170.1442 3.615185
170.6263 2.141609
171.1084 0.4143220
171.5906 0.9691310
172.0727 1.780872
172.5548 2.207188
173.0369 2.502151
173.5190 2.817684
174.0011 3.138538
174.4833 3.324665
174.9654 3.403187
175.4475 3.282063
175.9296 2.924973
176.4117 2.352879
176.8938 1.610634
177.3760 0.7398830
177.8581 0.2553020
178.3402 1.564888
178.8223 2.882999
179.3044 4.750080
179.7865 7.742004
180.2687 11.54455
180.7508 15.27518
181.2329 18.16000
181.7150 20.11834
182.1971 22.07929
182.6792 24.66208
183.1614 26.75616
183.6435 27.36250
184.1256 26.58455
184.6077 25.70387
185.0898 25.83759
185.5719 27.06545
186.0541 28.26585
186.5362 29.27026
187.0183 30.36744
187.5004 31.78806
187.9825 33.54691
188.4646 35.57470
188.9468 38.03003
189.4289 40.86973
189.9110 43.82806
190.3931 46.67420
190.8752 49.62394
191.3573 53.00974
191.8395 56.83968
192.3216 61.18752
192.8037 66.22001
193.2858 71.75826
193.7679 77.51508
194.2500 83.01562
194.7322 88.58228
195.2143 95.32925
195.6964 103.2774
196.1785 112.5762
196.6606 123.1210
197.1427 134.8264
197.6249 147.4275
198.1070 160.8962
198.5891 175.1863
199.0712 190.0109
199.5533 207.5331
200.0354 223.0197
200.5176 237.2672
200.9997 248.3390
201.4818 252.2071
201.9639 244.6962
202.4460 225.5671
202.9281 205.8667
203.4103 182.1711
203.8924 161.2449
204.3745 144.8869
204.8566 133.0631
205.3387 125.5087
205.8208 122.2000
206.3030 123.4579
206.7851 126.1000
207.2672 130.7064
207.7493 135.9736
208.2314 141.2822
208.7135 146.7416
209.1957 152.8688
209.6778 160.1430
210.1599 168.6402
210.6420 177.8221
211.1241 186.9025
211.6062 197.1216
212.0884 209.4947
212.5705 223.7677
213.0526 238.7299
213.5347 253.2988
214.0168 267.3672
214.4989 282.7541
214.9811 300.3720
215.4632 318.5082
215.9453 336.9109
216.4274 355.3120
216.9095 372.1668
217.3916 387.0547
217.8737 399.2954
218.3559 404.5750
218.8380 402.9046
219.3201 394.2527
219.8022 377.1109
220.2843 351.3855
220.7664 322.0076
221.2486 291.3812
221.7307 259.9017
222.2128 230.4730
222.6949 202.4527
223.1770 177.1612
223.6591 156.5206
224.1413 140.7898
224.6234 127.9868
225.1055 117.6893
225.5876 109.3932
226.0697 102.5525
226.5518 97.08035
227.0340 92.99715
227.5161 90.43286
227.9982 89.48873
228.4803 89.75636
228.9624 91.14005
229.4445 93.48997
229.9267 96.93375
230.4088 101.9118
230.8909 107.6872
231.3730 113.3922
231.8551 120.1522
232.3372 123.7714
232.8194 122.8231
233.3015 118.0767
233.7836 109.6056
234.2657 96.63092
234.7478 81.24931
235.2299 68.01949
235.7121 56.97548
236.1942 48.20407
236.6763 41.66956
237.1584 36.88721
237.6405 33.55480
238.1227 31.63252
238.6048 30.78532
239.0869 30.15753
239.5690 29.73558
240.0511 29.59100
240.5332 29.42780
241.0154 29.60902
241.4975 30.61955
241.9796 32.68213
242.4617 35.40862
242.9438 37.77259
243.4259 39.38235
243.9081 41.18408
244.3902 43.12201
244.8723 45.38825
245.3544 48.25697
245.8365 51.84455
246.3186 55.84925
246.8008 59.62358
247.2829 63.14548
247.7650 66.33836
248.2471 68.93082
248.7292 71.34620
249.2113 73.88024
249.6935 76.66508
250.1756 79.78236
250.6577 83.39226
251.1398 87.90440
251.6219 92.28290
252.1040 96.79727
252.5862 101.0876
253.0683 104.5809
253.5504 107.1502
254.0325 109.5012
254.5146 112.7729
254.9967 117.1263
255.4789 122.3179
255.9610 128.8629
256.4431 135.8303
256.9252 142.5023
257.4073 148.7277
257.8894 154.7187
258.3716 160.6665
258.8537 166.2474
259.3358 172.8826
259.8179 181.7156
260.3000 190.9620
260.7821 199.2085
261.2643 206.2020
261.7464 212.3014
262.2285 217.9204
262.7106 223.0471
263.1927 227.4253
263.6748 231.8026
264.1570 234.9353
264.6391 235.7097
265.1212 234.0379
265.6033 230.5868
266.0854 226.0179
266.5675 220.1403
267.0497 212.2745
267.5318 201.2834
268.0139 189.1113
268.4960 177.1731
268.9781 165.5801
269.4602 153.8069
269.9424 141.1721
270.4245 127.9777
270.9066 115.9858
271.3887 105.3943
271.8708 95.86700
272.3529 87.29890
272.8351 79.64439
273.3172 72.71076
273.7993 66.44757
274.2814 60.85878
274.7635 55.63431
275.2456 50.93099
275.7278 46.44558
276.2099 41.78911
276.6920 37.04723
277.1741 32.95185
277.6562 30.01533
278.1383 27.91807
278.6205 25.81147
279.1026 23.53318
279.5847 21.54660
280.0668 20.39207
280.5489 19.90602
281.0310 19.12213
281.5132 17.56454
281.9953 15.68058
282.4774 14.12559
282.9595 12.93158
283.4416 11.86199
283.9237 10.80796
284.4059 9.771755
284.8880 8.725380
285.3701 7.585270
285.8522 6.560249
286.3343 5.958645
286.8164 5.755463
287.2986 5.400314
287.7807 4.242542
288.2628 2.655010
288.7449 2.012600
289.2270 2.973938
289.7091 4.045952
290.1913 3.864265
290.6734 2.727139
291.1555 1.660027
291.6376 1.302872
292.1197 1.343102
292.6018 0.9314840
293.0840 0.2230110
293.5661 1.208824
294.0482 1.237724
294.5303 0.6995580
295.0124 0.2777140
295.4945 0.2682650
295.9767 0.5111890
296.4588 0.7468150
296.9409 0.9869380
297.4230 1.179806
297.9051 1.248348
298.3872 1.271912
298.8694 1.371151
299.3515 1.652824
299.8336 1.897385
300.3157 1.730816
300.7978 1.062542
301.2799 0.5273130
301.7621 0.3719860
302.2442 0.4708370
302.7263 0.7978100
303.2084 1.388355
303.6905 1.975895
304.1726 2.283108
304.6548 2.299835
305.1369 2.249748
305.6190 2.110989
306.1011 1.983734
306.5832 2.064472
307.0653 2.344154
307.5475 2.381504
308.0296 1.543835
308.5117 5.5668000E-02
308.9938 1.015327
309.4759 0.8312190
309.9580 0.3147200
310.4402 2.2199999E-03
310.9223 0.1551740
311.4044 0.3185080
311.8865 0.7410960
312.3686 1.296642
312.8507 1.370083
313.3329 0.6458210
313.8150 3.2951001E-02
314.2971 8.0002002E-02
314.7792 0.2181050
315.2613 0.3232570
315.7434 0.1009060
316.2256 0.8078120
316.7077 1.258377
317.1898 1.384304
317.6719 1.447479
318.1540 1.505898
318.6361 1.586994
319.1183 1.736271
319.6004 1.984383
320.0825 2.257832
320.5646 2.423397
321.0467 2.447033
321.5288 2.581257
322.0110 2.963947
322.4931 3.461102
322.9752 3.956646
323.4573 4.429375
323.9394 4.988914
324.4215 5.811287
324.9037 6.884792
325.3858 7.782230
325.8679 8.052010
326.3500 8.534710
326.8321 9.854839
327.3142 11.94161
327.7964 14.26756
328.2785 16.74564
328.7606 19.24414
329.2427 21.12320
329.7248 22.21654
330.2069 22.87534
330.6891 23.05729
331.1712 23.01376
331.6533 23.29552
332.1354 24.27257
332.6175 25.66792
333.0996 26.87429
333.5818 27.77744
334.0639 28.88238
334.5460 30.57718
335.0281 32.56823
335.5102 34.50254
335.9923 36.20317
336.4745 38.05077
336.9566 40.73814
337.4387 44.33040
337.9208 47.44092
338.4029 49.03736
338.8850 50.37402
339.3671 52.59987
339.8492 55.83357
340.3314 59.66756
340.8135 63.74547
341.2956 68.15295
341.7777 73.15957
342.2598 78.60014
342.7419 85.05508
343.2241 92.89461
343.7062 102.0356
344.1883 112.1006
344.6704 123.5479
345.1525 135.7001
345.6346 147.6699
346.1168 160.0976
346.5989 170.0838
347.0810 175.6028
347.5631 177.1694
348.0452 174.4820
348.5273 164.3886
349.0095 152.7693
349.4916 145.8095
349.9737 143.5680
350.4558 144.5057
350.9379 149.1741
351.4200 156.0569
351.9022 162.6891
352.3843 168.9904
352.8664 175.0169
353.3485 180.8637
353.8306 186.4412
354.3127 191.3312
354.7949 195.2010
355.2770 198.7346
355.7591 202.6959
356.2412 207.0348
356.7233 211.9655
357.2054 217.6337
357.6876 223.9074
358.1697 230.1921
358.6518 236.2251
359.1339 243.8778
359.6160 255.2918
360.0981 269.9748
360.5803 284.7888
361.0624 299.1957
361.5445 313.6922
362.0266 329.2777
362.5087 345.6751
362.9908 360.5018
363.4730 372.3789
363.9551 381.6859
364.4372 390.1945
364.9193 398.1819
365.4014 404.9874
365.8835 410.2191
366.3657 414.1556
366.8478 416.6890
367.3299 417.3927
367.8120 418.2429
368.2941 422.9941
368.7762 432.8177
369.2584 440.8745
369.7405 448.0240
370.2226 451.9266
370.7047 450.2876
371.1868 442.8652
371.6689 430.7973
372.1511 414.7416
372.6332 394.3650
373.1153 371.5160
373.5974 344.1873
374.0795 316.4590
374.5616 289.1063
375.0438 262.8095
375.5259 238.4455
376.0080 216.5784
376.4901 197.2133
376.9722 180.6688
377.4543 168.6339
377.9365 157.2680
378.4186 145.5973
378.9007 134.6108
379.3828 125.6869
379.8649 119.1293
380.3470 113.8235
380.8292 108.1968
381.3113 101.6570
381.7934 96.68131
382.2755 93.49061
382.7576 91.46974
383.2397 90.58488
383.7219 90.58334
384.2040 90.94045
384.6861 91.25454
385.1682 91.53020
385.6503 91.82243
386.1324 91.51673
386.6146 91.94421
387.0967 93.68265
387.5788 96.17358
388.0609 98.69928
388.5430 100.9485
389.0251 103.1879
389.5073 105.9617
389.9894 109.3488
390.4715 113.1723
390.9536 117.4846
391.4357 122.0988
391.9178 127.2823
392.4000 132.8197
392.8821 137.9177
393.3642 141.9317
393.8463 144.8706
394.3284 146.5254
394.8105 147.4929
395.2927 146.2378
395.7748 141.7887
396.2569 134.9769
396.7390 127.0720
397.2211 118.6390
397.7032 109.6114
398.1854 99.63865
398.6675 88.09063
399.1496 77.41440
399.6317 68.20932
400.1138 60.13208
400.5959 53.17307
401.0781 47.32302
401.5602 42.17862
402.0423 37.43105
402.5244 33.09987
403.0065 29.31939
403.4886 26.17184
403.9708 23.55408
404.4529 21.44639
404.9350 19.75529
405.4171 18.21786
405.8992 16.75667
406.3813 15.37725
406.8635 14.07062
407.3456 12.83169
407.8277 11.69212
408.3098 10.61428
408.7919 9.674652
409.2740 9.002407
409.7562 8.674000
410.2383 8.423973
410.7204 8.151577
411.2025 7.832710
411.6846 7.383778
412.1667 6.764469
412.6489 6.058094
413.1310 5.312775
413.6131 4.523098
414.0952 3.886379
414.5773 3.517639
415.0594 3.261272
415.5416 3.012911
416.0237 2.756069
416.5058 2.450933
416.9879 2.064909
417.4700 1.610233
417.9521 1.155235
418.4343 0.5181940
418.9164 9.2726000E-02
419.3985 6.6578001E-02
419.8806 0.2931440
420.3627 0.6137280
420.8448 0.9750290
421.3270 1.277510
421.8091 1.365177
422.2912 1.155283
422.7733 0.9448300
423.2554 0.9117660
423.7375 0.7277890
424.2197 1.3975000E-02
424.7018 1.120592
425.1839 1.971258
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