#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:18:38 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1075 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000518.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_1000518
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 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            R050332.rod
_rod_data_source.block           3500000
_rod_database.code               1000518
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
102.9601 0.2898430
103.4422 0.3829310
103.9243 1.322618
104.4064 2.624067
104.8885 4.119322
105.3707 5.607880
105.8528 7.233629
106.3349 8.611298
106.8170 9.565067
107.2991 9.953049
107.7813 10.16942
108.2634 9.973000
108.7455 9.575302
109.2276 9.644367
109.7097 10.59838
110.1918 11.73048
110.6740 12.75160
111.1561 13.39782
111.6382 14.24371
112.1203 15.42251
112.6024 16.90201
113.0845 18.55956
113.5667 20.30886
114.0488 22.17453
114.5309 24.21421
115.0130 26.75121
115.4951 29.29003
115.9772 31.48196
116.4594 33.37703
116.9415 35.86106
117.4236 39.39719
117.9057 43.65291
118.3878 48.24790
118.8699 52.68870
119.3521 57.76037
119.8342 64.33659
120.3163 72.61492
120.7984 80.76897
121.2805 89.10644
121.7626 96.47694
122.2448 100.9154
122.7269 101.9470
123.2090 99.38499
123.6911 92.23374
124.1732 79.64672
124.6553 65.57570
125.1375 52.62968
125.6196 40.94683
126.1017 30.96365
126.5838 23.39825
127.0659 17.64600
127.5480 12.50961
128.0302 7.647484
128.5123 3.626465
128.9944 1.678421
129.4765 1.627266
129.9586 1.825806
130.4407 0.9600750
130.9229 0.2249910
131.4050 0.2447200
131.8871 0.9050750
132.3692 2.533211
132.8513 3.463501
133.3334 3.444199
133.8156 2.837547
134.2977 2.336304
134.7798 2.081223
135.2619 1.844238
135.7440 1.917290
136.2261 2.253944
136.7083 2.720337
137.1904 3.290733
137.6725 4.076538
138.1546 5.232285
138.6367 6.796089
139.1188 8.538002
139.6010 10.37444
140.0831 12.29105
140.5652 14.60092
141.0473 17.17988
141.5294 20.34016
142.0115 24.55035
142.4937 30.26621
142.9758 36.05841
143.4579 41.77196
143.9400 47.60143
144.4221 52.22444
144.9042 55.20864
145.3864 57.26588
145.8685 59.51131
146.3506 62.12202
146.8327 64.70919
147.3148 67.19102
147.7969 69.54285
148.2791 71.77808
148.7612 73.41460
149.2433 74.95929
149.7254 77.66280
150.2075 82.48893
150.6896 87.55640
151.1718 92.09316
151.6539 95.10867
152.1360 99.05717
152.6181 104.0820
153.1002 110.0779
153.5823 116.7065
154.0645 124.0638
154.5466 132.0307
155.0287 140.4960
155.5108 148.4496
155.9929 158.2573
156.4750 170.1014
156.9572 183.9790
157.4393 199.7014
157.9214 218.1474
158.4035 238.0264
158.8856 258.5751
159.3677 282.4196
159.8499 304.2119
160.3320 324.4642
160.8141 342.3993
161.2962 352.7058
161.7783 355.7317
162.2604 349.2133
162.7426 331.2920
163.2247 294.6362
163.7068 252.5136
164.1889 207.2146
164.6710 159.7252
165.1531 117.4162
165.6353 83.53363
166.1174 56.85988
166.5995 36.08960
167.0816 23.28036
167.5637 14.30104
168.0458 7.093719
168.5280 1.650101
169.0101 2.845612
169.4922 6.773911
169.9743 10.06474
170.4564 12.59052
170.9385 14.05401
171.4207 14.88592
171.9028 15.38465
172.3849 15.55376
172.8670 15.52750
173.3491 15.51270
173.8312 15.37254
174.3134 14.83845
174.7955 13.76294
175.2776 12.25391
175.7597 10.55750
176.2418 8.712769
176.7239 6.270340
177.2061 2.625778
177.6882 2.043945
178.1703 7.158600
178.6524 11.92496
179.1345 17.15144
179.6166 23.84839
180.0988 32.02127
180.5809 42.27716
181.0630 55.32881
181.5451 71.15196
182.0272 89.06689
182.5093 110.1879
182.9915 133.3030
183.4736 155.7537
183.9557 178.0774
184.4378 197.8946
184.9199 211.5210
185.4020 219.3261
185.8842 225.7596
186.3663 232.6602
186.8484 240.0183
187.3305 247.3524
187.8126 254.5169
188.2947 262.1621
188.7769 271.4741
189.2590 282.4057
189.7411 294.0034
190.2232 305.6918
190.7053 317.5621
191.1874 330.3721
191.6696 344.1878
192.1517 359.1725
192.6338 375.5275
193.1159 393.2381
193.5980 412.9514
194.0801 434.0271
194.5623 456.6063
195.0444 484.3574
195.5265 516.8499
196.0086 555.3954
196.4907 602.7675
196.9728 659.0468
197.4550 723.2367
197.9371 795.8010
198.4192 876.7956
198.9013 963.2203
199.3834 1058.310
199.8655 1154.742
200.3477 1244.226
200.8298 1332.452
201.3119 1385.749
201.7940 1378.419
202.2761 1306.491
202.7582 1215.999
203.2404 1102.218
203.7225 978.7645
204.2046 882.5833
204.6867 815.3601
205.1688 769.1808
205.6509 742.1259
206.1331 735.6807
206.6152 737.5396
207.0973 747.9254
207.5794 765.2873
208.0615 784.7535
208.5436 805.7432
209.0258 830.4734
209.5079 860.1531
209.9900 894.7996
210.4721 933.2950
210.9542 974.8943
211.4363 1020.475
211.9185 1072.448
212.4006 1129.742
212.8827 1196.327
213.3648 1273.361
213.8469 1362.345
214.3290 1459.468
214.8112 1567.354
215.2933 1682.173
215.7754 1796.051
216.2575 1913.750
216.7396 2021.887
217.2217 2115.477
217.7038 2201.681
218.1860 2252.073
218.6681 2267.176
219.1502 2244.779
219.6323 2171.590
220.1144 2035.495
220.5965 1870.637
221.0787 1692.253
221.5608 1489.485
222.0429 1303.526
222.5250 1137.206
223.0071 989.6360
223.4892 864.4704
223.9714 763.4255
224.4535 680.1874
224.9356 610.9142
225.4177 557.6466
225.8998 514.6652
226.3819 482.4706
226.8641 460.0224
227.3462 445.3162
227.8283 439.3828
228.3104 439.5952
228.7925 445.0316
229.2746 457.2091
229.7568 471.7482
230.2389 489.6082
230.7210 509.7075
231.2031 529.7079
231.6852 557.3094
232.1673 573.4879
232.6495 568.5425
233.1316 538.4001
233.6137 495.2584
234.0958 433.4165
234.5779 360.4490
235.0600 298.0527
235.5422 245.9896
236.0243 203.6582
236.5064 171.2484
236.9885 151.4261
237.4706 135.7616
237.9527 125.0337
238.4349 118.4262
238.9170 114.2525
239.3991 113.2144
239.8812 113.5592
240.3633 114.5545
240.8454 115.9585
241.3276 118.6448
241.8097 122.2940
242.2918 127.2877
242.7739 134.5994
243.2560 145.0777
243.7381 156.5866
244.2203 168.1731
244.7024 179.1824
245.1845 192.0964
245.6666 207.3881
246.1487 224.3744
246.6308 242.0147
247.1130 260.1112
247.5951 279.1584
248.0772 299.2232
248.5593 320.5626
249.0414 342.4796
249.5235 365.2079
250.0057 388.3414
250.4878 411.6820
250.9699 435.4839
251.4520 459.0734
251.9341 481.5524
252.4162 502.2933
252.8984 525.5302
253.3805 551.9365
253.8626 580.6102
254.3447 609.3617
254.8268 637.9960
255.3089 667.8831
255.7911 698.9547
256.2732 731.2336
256.7553 765.5822
257.2374 802.0708
257.7195 840.7288
258.2017 881.6960
258.6838 925.6702
259.1659 971.1800
259.6480 1018.313
260.1301 1066.654
260.6122 1116.909
261.0944 1170.830
261.5765 1224.855
262.0586 1276.314
262.5407 1326.704
263.0228 1370.310
263.5049 1406.345
263.9871 1434.991
264.4692 1453.142
264.9513 1461.896
265.4334 1458.601
265.9155 1440.301
266.3976 1406.400
266.8798 1360.503
267.3619 1302.068
267.8440 1231.591
268.3261 1156.502
268.8082 1075.376
269.2903 992.9758
269.7725 912.8517
270.2546 835.4641
270.7367 762.7333
271.2188 695.3934
271.7009 633.0780
272.1830 576.3089
272.6652 523.7591
273.1473 476.4078
273.6294 434.5489
274.1115 398.7067
274.5936 365.8160
275.0757 335.5031
275.5579 307.6394
276.0400 282.9734
276.5221 261.7947
277.0042 242.6381
277.4863 224.8718
277.9684 208.5383
278.4506 192.9393
278.9327 177.8653
279.4148 163.7126
279.8969 151.3974
280.3790 141.0119
280.8611 131.8268
281.3433 123.9219
281.8254 117.2501
282.3075 109.7877
282.7896 101.1498
283.2717 92.32275
283.7538 84.98761
284.2360 79.19040
284.7181 73.68747
285.2002 67.73672
285.6823 61.47678
286.1644 56.32352
286.6465 52.51431
287.1287 49.13675
287.6108 44.89612
288.0929 39.85634
288.5750 35.21994
289.0571 31.55717
289.5392 28.64009
290.0214 25.62241
290.5035 22.48757
290.9856 19.50066
291.4677 16.97359
291.9498 14.85680
292.4319 12.95045
292.9141 11.23843
293.3962 9.647591
293.8783 7.972908
294.3604 6.222366
294.8425 4.549988
295.3246 2.954170
295.8068 1.500648
296.2889 0.4944840
296.7710 0.1613690
297.2531 0.1005860
297.7352 0.3712080
298.2173 1.208092
298.6995 2.065102
299.1816 2.654709
299.6637 3.082283
300.1458 3.563515
300.6279 4.197220
301.1100 4.792122
301.5922 5.023201
302.0743 4.971664
302.5564 4.958885
303.0385 5.400429
303.5206 5.930664
304.0027 5.954529
304.4849 5.290009
304.9670 4.540886
305.4491 4.241859
305.9312 4.299858
306.4133 4.491447
306.8954 4.804298
307.3776 5.141968
307.8597 5.452873
308.3418 5.754913
308.8239 5.839661
309.3060 5.341713
309.7881 4.558311
310.2703 3.961105
310.7524 3.890770
311.2345 3.961739
311.7166 3.919838
312.1987 3.761253
312.6808 3.554832
313.1630 3.298676
313.6451 3.033524
314.1272 2.803627
314.6093 2.535072
315.0914 2.387665
315.5735 2.634933
316.0557 3.160675
316.5378 3.344994
317.0199 2.569580
317.5020 1.558121
317.9841 0.8568270
318.4662 0.8876040
318.9484 0.7997890
319.4305 3.9214998E-02
319.9126 1.080612
320.3947 1.735260
320.8768 0.9386220
321.3589 0.1828920
321.8411 0.3013310
322.3232 1.842308
322.8053 3.173302
323.2874 3.734489
323.7695 3.943283
324.2516 4.460365
324.7338 5.645317
325.2159 6.914391
325.6980 7.897491
326.1801 8.305695
326.6622 9.689819
327.1443 12.13200
327.6265 15.60410
328.1086 20.10663
328.5907 26.27534
329.0728 32.70396
329.5549 39.38873
330.0370 46.36237
330.5192 52.80993
331.0013 59.03087
331.4834 64.52189
331.9655 68.91316
332.4476 71.40808
332.9297 74.16514
333.4119 77.27726
333.8940 80.76656
334.3761 84.70992
334.8582 88.98508
335.3403 93.76944
335.8224 99.15150
336.3046 105.2121
336.7867 111.6262
337.2688 118.2742
337.7509 125.3888
338.2330 133.4763
338.7151 142.3118
339.1973 152.6264
339.6794 164.3340
340.1615 177.2094
340.6436 194.1228
341.1257 215.0050
341.6078 239.6590
342.0899 268.5295
342.5721 301.2965
343.0542 335.9866
343.5363 371.8105
344.0184 408.7277
344.5005 448.5425
344.9826 491.4359
345.4648 533.5896
345.9469 578.8689
346.4290 624.3807
346.9111 641.7971
347.3932 621.3953
347.8753 576.6311
348.3575 525.3503
348.8396 469.0381
349.3217 422.4579
349.8038 396.5146
350.2859 388.1318
350.7680 390.6711
351.2502 403.9646
351.7323 425.7242
352.2144 454.7105
352.6965 490.3907
353.1786 530.3340
353.6607 575.1295
354.1429 622.7230
354.6250 670.9399
355.1071 719.7087
355.5892 768.5704
356.0713 817.6635
356.5534 866.4993
357.0356 914.3757
357.5177 959.8436
357.9998 1005.534
358.4819 1052.933
358.9640 1101.787
359.4461 1149.547
359.9283 1198.569
360.4104 1243.962
360.8925 1281.587
361.3746 1309.762
361.8567 1331.353
362.3388 1341.912
362.8210 1346.564
363.3031 1357.170
363.7852 1372.320
364.2673 1398.311
364.7494 1438.419
365.2315 1494.011
365.7137 1560.150
366.1958 1640.448
366.6779 1728.526
367.1600 1817.637
367.6421 1913.698
368.1242 2003.840
368.6064 2089.800
369.0885 2172.321
369.5706 2232.103
370.0527 2281.555
370.5348 2299.324
371.0169 2271.218
371.4991 2188.518
371.9812 2074.581
372.4633 1920.898
372.9454 1736.687
373.4275 1555.557
373.9096 1369.543
374.3918 1196.857
374.8739 1049.046
375.3560 926.0007
375.8381 820.3806
376.3202 734.4540
376.8023 664.3885
377.2845 605.9410
377.7666 560.2408
378.2487 522.6557
378.7308 493.5345
379.2129 471.8269
379.6950 453.6814
380.1772 439.1171
380.6593 427.5303
381.1414 418.4648
381.6235 411.8817
382.1056 406.9245
382.5877 403.5707
383.0699 401.7342
383.5520 401.1062
384.0341 401.6871
384.5162 403.9138
384.9983 408.1441
385.4804 414.2448
385.9626 421.6298
386.4447 430.0179
386.9268 440.8584
387.4089 456.0277
387.8910 474.8079
388.3731 495.2975
388.8553 515.8351
389.3374 538.3299
389.8195 565.2346
390.3016 595.9984
390.7837 627.4821
391.2658 658.4973
391.7480 688.5127
392.2301 717.2388
392.7122 746.8407
393.1943 772.0421
393.6764 792.7202
394.1585 807.2556
394.6407 810.7749
395.1228 801.7814
395.6049 781.5561
396.0870 749.5530
396.5691 703.8969
397.0512 652.8449
397.5334 593.5627
398.0155 530.8855
398.4976 471.6693
398.9797 413.8106
399.4618 361.8674
399.9439 316.8989
400.4261 278.8903
400.9082 245.4823
401.3903 217.3035
401.8724 193.1202
402.3545 172.2918
402.8366 155.9049
403.3188 140.9664
403.8009 127.3327
404.2830 115.0486
404.7651 104.2775
405.2472 95.30202
405.7293 87.33372
406.2115 80.17113
406.6936 73.88777
407.1757 67.85709
407.6578 61.96568
408.1399 56.60152
408.6220 52.31528
409.1042 49.08537
409.5863 45.90028
410.0684 42.37124
410.5505 38.82036
411.0326 35.92395
411.5147 33.65632
411.9969 31.56683
412.4790 29.22520
412.9611 26.79850
413.4432 24.78609
413.9253 23.31033
414.4074 21.95399
414.8896 20.12553
415.3717 18.05409
415.8538 16.29165
416.3359 15.41667
416.8180 14.77905
417.3001 13.70961
417.7823 12.20325
418.2644 10.91271
418.7465 10.32298
419.2286 10.05264
419.7107 9.751328
420.1928 9.423615
420.6750 8.912880
421.1571 8.016342
421.6392 6.876236
422.1213 5.882782
422.6034 5.223396
423.0855 4.664040
423.5677 4.108986
424.0498 3.533028
424.5319 3.037964
425.0140 2.122498
425.4961 1.518127
425.9782 2.013290
426.4604 4.742805
426.9425 6.948875
427.4246 8.419754
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