#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:38:00 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1199 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000613.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_1000613
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        '2 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            R050332.rod
_rod_data_source.block           3500000
_rod_database.code               1000613
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
106.9869 0.0000000E+00
107.4691 3.3310000E-02
107.9512 3.4660000E-02
108.4333 0.3427310
108.9154 0.9097860
109.3975 1.840759
109.8796 3.163208
110.3617 4.373894
110.8439 5.404709
111.3260 6.399578
111.8081 7.355190
112.2902 8.275574
112.7723 9.218151
113.2544 10.27076
113.7366 11.57598
114.2187 12.84806
114.7008 13.86173
115.1829 14.77751
115.6650 15.79290
116.1471 16.99616
116.6293 18.33981
117.1114 19.73173
117.5935 21.26934
118.0756 22.91234
118.5577 24.42077
119.0398 25.96888
119.5220 27.83939
120.0041 30.20254
120.4862 32.65696
120.9683 34.81792
121.4504 36.36504
121.9325 36.84432
122.4147 36.41251
122.8968 34.97829
123.3789 32.69009
123.8610 28.78516
124.3431 24.30095
124.8252 20.14619
125.3074 16.55677
125.7895 13.49909
126.2716 10.95438
126.7537 9.151814
127.2358 7.529934
127.7179 5.731169
128.2001 3.995556
128.6822 2.647123
129.1643 1.939018
129.6464 1.814894
130.1285 1.583614
130.6106 1.105345
131.0928 0.6456490
131.5749 0.2604390
132.0570 5.3844001E-02
132.5391 0.3195210
133.0212 0.5475650
133.5033 0.7246550
133.9855 0.9653950
134.4676 1.458458
134.9497 1.854610
135.4318 1.914587
135.9139 1.634785
136.3960 1.225004
136.8782 0.9287360
137.3603 0.7855030
137.8424 0.5182880
138.3245 8.7299999E-03
138.8066 0.6070190
139.2887 1.210484
139.7709 1.777233
140.2530 2.351814
140.7351 3.043819
141.2172 3.853601
141.6993 4.682148
142.1814 5.521637
142.6636 6.347609
143.1457 7.061716
143.6278 7.543859
144.1099 8.010956
144.5920 8.680206
145.0741 9.546883
145.5563 10.42153
146.0384 11.15033
146.5205 11.72473
147.0026 12.21492
147.4847 12.32508
147.9668 12.55729
148.4490 13.27929
148.9311 14.54137
149.4132 16.02670
149.8953 17.21150
150.3774 17.78971
150.8595 18.72772
151.3417 20.25449
151.8238 22.00624
152.3059 23.71043
152.7880 25.25021
153.2701 26.70049
153.7522 28.22461
154.2344 29.81744
154.7165 31.49557
155.1986 33.20452
155.6807 35.01546
156.1628 37.00221
156.6449 39.18908
157.1271 41.59418
157.6092 44.32765
158.0913 47.71550
158.5734 51.02027
159.0555 54.23180
159.5376 57.22769
160.0198 59.76545
160.5019 61.85987
160.9840 63.20087
161.4661 63.19924
161.9482 62.17405
162.4303 59.62524
162.9125 54.77107
163.3946 47.69036
163.8767 40.03024
164.3588 32.10220
164.8409 24.50336
165.3230 18.03755
165.8052 12.95964
166.2873 9.009205
166.7694 6.126766
167.2515 4.533566
167.7336 3.235397
168.2157 1.567539
168.6979 7.1198002E-02
169.1800 1.148804
169.6621 1.310940
170.1442 0.8588710
170.6263 0.6481060
171.1084 0.8550380
171.5906 1.033672
172.0727 1.084644
172.5548 1.015663
173.0369 0.8421290
173.5190 0.5746040
174.0011 0.2102280
174.4833 0.2741320
174.9654 1.023514
175.4475 1.763489
175.9296 2.316624
176.4117 2.817474
176.8938 3.515419
177.3760 4.604477
177.8581 6.092430
178.3402 7.662216
178.8223 8.957184
179.3044 10.64995
179.7865 12.98822
180.2687 15.94120
180.7508 19.39458
181.2329 23.30442
181.7150 27.74829
182.1971 31.81848
182.6792 35.69953
183.1614 39.12617
183.6435 41.95794
184.1256 44.17825
184.6077 45.79782
185.0898 46.62265
185.5719 46.60196
186.0540 47.20573
186.5362 48.64729
187.0183 50.61312
187.5004 52.79070
187.9825 55.13841
188.4646 57.85851
188.9467 61.30999
189.4289 65.34737
189.9110 69.55130
190.3931 73.66496
190.8752 77.93963
191.3573 82.87209
191.8394 88.63256
192.3216 94.66184
192.8037 100.4536
193.2858 106.1627
193.7679 112.2111
194.2500 118.6499
194.7321 125.5346
195.2143 133.1561
195.6964 141.4882
196.1785 150.7319
196.6606 160.8814
197.1427 171.8366
197.6248 183.3472
198.1070 195.5583
198.5891 208.3481
199.0712 220.6124
199.5533 233.7819
200.0354 244.5435
200.5175 253.3617
200.9997 259.0225
201.4818 258.9253
201.9639 250.0962
202.4460 232.3238
202.9281 215.0694
203.4102 196.1212
203.8924 179.9841
204.3745 167.9887
204.8566 160.0337
205.3387 155.8155
205.8208 155.2513
206.3029 158.6223
206.7851 163.2295
207.2672 168.8444
207.7493 175.7253
208.2314 184.4485
208.7135 194.6539
209.1956 205.2682
209.6778 215.2361
210.1599 224.2825
210.6420 234.8899
211.1241 247.3890
211.6062 260.7562
212.0883 274.4717
212.5705 288.4964
213.0526 303.2962
213.5347 319.6028
214.0168 337.6691
214.4989 354.1021
214.9810 369.1517
215.4632 382.6118
215.9453 394.8627
216.4274 405.7680
216.9095 414.1024
217.3916 419.3033
217.8737 420.6959
218.3559 416.6003
218.8380 406.7367
219.3201 391.5093
219.8022 369.9327
220.2843 341.9493
220.7664 311.7014
221.2486 281.1673
221.7307 250.7562
222.2128 223.3212
222.6949 199.2054
223.1770 178.2422
223.6591 160.5621
224.1413 146.2373
224.6234 134.4698
225.1055 125.5959
225.5876 118.9482
226.0697 113.7084
226.5518 109.9667
227.0340 107.3778
227.5161 105.5197
227.9982 104.4037
228.4803 104.0566
228.9624 104.8480
229.4445 106.3111
229.9267 107.9825
230.4088 109.9121
230.8909 111.7738
231.3730 113.3842
231.8551 115.6807
232.3372 115.1616
232.8194 109.9808
233.3015 101.6093
233.7836 91.11553
234.2657 78.34333
234.7478 64.64756
235.2299 53.03667
235.7121 43.71630
236.1942 36.21306
236.6763 30.45889
237.1584 26.04253
237.6405 22.63024
238.1227 20.12234
238.6048 18.36143
239.0869 16.93853
239.5690 15.90654
240.0511 15.11594
240.5332 14.45019
241.0154 14.03545
241.4975 14.03798
241.9796 14.52727
242.4617 15.35062
242.9438 16.11595
243.4259 16.62132
243.9081 17.37539
244.3902 18.46314
244.8723 19.78519
245.3544 21.24627
245.8365 22.81956
246.3186 24.52755
246.8007 26.45074
247.2829 28.85886
247.7650 31.06162
248.2471 32.89264
248.7292 34.61201
249.2113 36.41684
249.6934 38.37492
250.1756 40.47279
250.6577 42.71026
251.1398 45.36467
251.6219 47.74725
252.1040 49.36528
252.5861 50.97580
253.0683 53.31880
253.5504 56.56304
254.0325 60.24738
254.5146 63.62725
254.9967 66.35867
255.4788 69.45086
255.9610 73.05445
256.4431 76.87070
256.9252 80.67382
257.4073 84.42232
257.8894 88.19492
258.3716 92.08471
258.8537 96.08599
259.3358 100.2684
259.8179 104.6751
260.3000 109.2622
260.7821 114.1265
261.2643 119.2658
261.7464 124.3459
262.2285 129.1256
262.7106 133.6577
263.1927 137.1971
263.6748 139.5471
264.1570 140.9949
264.6391 141.9869
265.1212 142.5260
265.6033 141.8241
266.0854 139.0172
266.5675 133.9111
267.0497 128.2393
267.5318 121.8626
268.0139 115.0795
268.4960 108.0161
268.9781 100.7159
269.4602 93.34451
269.9424 85.92764
270.4245 78.55578
270.9066 71.58320
271.3887 64.78173
271.8708 58.54265
272.3529 53.33446
272.8351 49.09299
273.3172 45.18035
273.7993 41.16221
274.2814 37.22709
274.7635 33.80441
275.2456 31.03086
275.7278 28.64950
276.2099 26.67115
276.6920 25.03717
277.1741 23.21824
277.6562 20.77218
278.1383 18.13429
278.6204 16.18769
279.1025 15.10785
279.5847 14.29404
280.0668 13.36991
280.5489 12.36230
281.0310 11.47471
281.5131 10.85481
281.9952 10.31026
282.4774 9.547901
282.9595 8.526842
283.4416 7.534437
283.9237 6.765240
284.4058 6.176500
284.8879 5.573002
285.3701 4.882956
285.8522 4.208054
286.3343 3.628813
286.8164 3.142227
287.2985 2.759697
287.7806 2.552984
288.2628 2.463047
288.7449 2.300745
289.2270 2.029200
289.7091 1.696653
290.1912 1.302366
290.6733 0.8719860
291.1555 0.4912360
291.6376 0.2036820
292.1197 3.4709999E-03
292.6018 0.1703010
293.0839 0.3087100
293.5660 0.3737300
294.0482 0.2367230
294.5303 1.4231000E-02
295.0124 6.4699002E-02
295.4945 0.1817040
295.9766 0.5736390
296.4587 0.7532710
296.9409 0.6417180
297.4230 0.5902400
297.9051 0.8642880
298.3872 1.281189
298.8693 1.651512
299.3514 1.949665
299.8336 2.133244
300.3157 2.108286
300.7978 1.839230
301.2799 1.577055
301.7620 1.394361
302.2441 1.276302
302.7263 1.239660
303.2084 1.303171
303.6905 1.355373
304.1726 1.245611
304.6547 0.9638180
305.1368 0.7684590
305.6190 0.8121320
306.1011 0.8919540
306.5832 0.8297880
307.0653 0.6191180
307.5474 0.4182340
308.0295 0.3548320
308.5117 0.4203700
308.9938 0.5353430
309.4759 0.8173560
309.9580 0.9833890
310.4401 0.7525480
310.9222 0.2271750
311.4044 0.2020870
311.8865 0.1808300
312.3686 0.1665330
312.8507 0.2651230
313.3328 5.2060999E-02
313.8149 0.3435820
314.2971 0.2963280
314.7792 6.6404000E-02
315.2613 5.3631000E-02
315.7434 0.1163810
316.2255 0.4466040
316.7076 0.6608920
317.1898 0.7389640
317.6719 0.7572750
318.1540 0.7279300
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319.1182 0.5668870
319.6003 0.3905090
320.0825 0.2615510
320.5646 0.4034120
321.0467 0.8738840
321.5288 1.243937
322.0109 1.197464
322.4930 1.108385
322.9752 1.345633
323.4573 1.974464
323.9394 2.563610
324.4215 2.575327
324.9036 2.027132
325.3857 1.814938
325.8679 2.262419
326.3500 2.944008
326.8321 3.543633
327.3142 4.075256
327.7963 4.679401
328.2784 5.546894
328.7606 6.594814
329.2427 7.411715
329.7248 7.892202
330.2069 8.275251
330.6890 8.733938
331.1711 9.214319
331.6533 9.596994
332.1354 9.791643
332.6175 9.873604
333.0996 9.918617
333.5817 9.821247
334.0638 10.03364
334.5460 11.03871
335.0281 12.39420
335.5102 13.63336
335.9923 14.63324
336.4744 15.50945
336.9565 16.35587
337.4387 17.16069
337.9208 18.06943
338.4029 19.00970
338.8850 20.19048
339.3671 21.86306
339.8492 24.08142
340.3314 26.40497
340.8135 28.36432
341.2956 30.08571
341.7777 32.26386
342.2598 35.06794
342.7419 38.32964
343.2241 41.81251
343.7062 45.54670
344.1883 49.68811
344.6704 54.62653
345.1525 59.97649
345.6346 65.20650
346.1168 70.64752
346.5989 74.79414
347.0810 76.07069
347.5631 75.30845
348.0452 73.53720
348.5273 70.07684
349.0095 66.56101
349.4916 64.63816
349.9737 64.31674
350.4558 65.45590
350.9379 68.33418
351.4200 72.57693
351.9022 77.40099
352.3843 82.78416
352.8664 88.67829
353.3485 95.27342
353.8306 102.3807
354.3127 109.3403
354.7949 116.1099
355.2770 122.5074
355.7591 128.2307
356.2412 133.2785
356.7233 138.3374
357.2054 143.1497
357.6876 148.2946
358.1697 154.8503
358.6518 163.0737
359.1339 172.0154
359.6160 181.2965
360.0981 190.7167
360.5803 198.9047
361.0624 205.0311
361.5445 210.3271
362.0266 215.5720
362.5087 220.8205
362.9908 226.0746
363.4730 231.1884
363.9551 236.3921
364.4372 242.4041
364.9193 249.2749
365.4014 256.7385
365.8835 264.8448
366.3657 273.3954
366.8478 282.2611
367.3299 291.4919
367.8120 300.4795
368.2941 308.6505
368.7762 316.6098
369.2584 321.4017
369.7405 323.1220
370.2226 321.1168
370.7047 314.4984
371.1868 303.2158
371.6689 288.2866
372.1511 270.0297
372.6332 248.1986
373.1153 226.8023
373.5974 204.7649
374.0795 184.0268
374.5616 164.9575
375.0438 147.8306
375.5259 133.0056
376.0080 120.8182
376.4901 110.9953
376.9722 102.7939
377.4543 96.90652
377.9365 91.70364
378.4186 86.98013
378.9007 82.93305
379.3828 79.91618
379.8649 77.97711
380.3470 76.65945
380.8292 75.32024
381.3113 73.74257
381.7934 72.85927
382.2755 72.97552
382.7576 73.41757
383.2397 73.70241
383.7219 73.93124
384.2040 74.57346
384.6861 76.03754
385.1682 78.27570
385.6503 80.40446
386.1324 82.15459
386.6146 84.09010
387.0967 86.10658
387.5788 88.40822
388.0609 91.39866
388.5430 95.23317
389.0251 99.42811
389.5073 102.9785
389.9894 105.4007
390.4715 108.2145
390.9536 111.8769
391.4357 115.6059
391.9178 119.1406
392.4000 122.3179
392.8821 124.9086
393.3642 126.9011
393.8463 128.3306
394.3284 127.8582
394.8105 124.8686
395.2927 120.4512
395.7748 114.7754
396.2569 108.0506
396.7390 100.3916
397.2211 91.67890
397.7032 82.44782
398.1854 73.89986
398.6675 66.02100
399.1496 58.79064
399.6317 52.17062
400.1138 46.17506
400.5959 40.92380
401.0780 36.43871
401.5602 32.53982
402.0423 29.14662
402.5244 26.25218
403.0065 23.73037
403.4886 21.64729
403.9707 19.86431
404.4529 18.32164
404.9350 16.97275
405.4171 15.67645
405.8992 14.28428
406.3813 12.96331
406.8634 12.01832
407.3456 11.48291
407.8277 11.01023
408.3098 10.48396
408.7919 9.881218
409.2740 9.148911
409.7561 8.205204
410.2383 7.334522
410.7204 6.704527
411.2025 6.279232
411.6846 5.972040
412.1667 5.791964
412.6488 5.631901
413.1310 5.321863
413.6131 4.864031
414.0952 4.522577
414.5773 4.426039
415.0594 4.409018
415.5415 4.331522
416.0237 4.187248
416.5058 4.022842
416.9879 3.872528
417.4700 3.725491
417.9521 3.522860
418.4342 3.251652
418.9164 2.951773
419.3985 2.576887
419.8806 2.196117
420.3627 1.927322
420.8448 1.806282
421.3269 1.752123
421.8091 1.641403
422.2912 1.431017
422.7733 1.293301
423.2554 1.323378
423.7375 1.338175
424.2196 1.198999
424.7018 0.9405160
425.1839 0.7009050
425.6660 0.5831280
426.1481 0.5668410
426.6302 0.5082470
427.1123 0.3079190
427.5945 0.1911090
428.0766 0.2639710
428.5587 0.3922250
429.0408 0.4550270
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