#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:28:03 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1117 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000547.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_1000547
loop_
_publ_author_name
'Weber, S. U.'
'Grodzicki, M.'
'Lottermoser, W.'
'Redhammer, G. J.'
'Tippelt, G.'
'Ponahlo, J.'
'Amthauer, G.'
_publ_section_title
;
 57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and
 electronic structure calculations on natural alexandrite Locality:
 Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia Note: changed
 O1(z) from .788822 to .78822
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              507
_journal_page_last               515
_journal_paper_doi               10.1007/s00269-007-0166-6
_journal_volume                  34
_journal_year                    2007
_chemical_compound_source        R080110
_chemical_formula_sum            'Al1.98 Be Cr0.02 O4'
_chemical_name_mineral           Chrysoberyl
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.4082
_cell_length_b                   5.4790
_cell_length_c                   4.4288
_cell_volume                     228.294
_exptl_crystal_density_diffrn    3.709
_cod_original_formula_sum        'Al1.98 Cr.02 Be O4'
_cod_database_code               9010926
_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            R080110.rod
_rod_data_source.block           3500000
_rod_database.code               1000547
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 9010926 COD http://www.crystallography.net/cod/9010926.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
113.2544 0.0000000E+00
113.7366 0.3114850
114.2187 8.6939996E-03
114.7008 0.1943660
115.1829 0.6094670
115.6650 0.9220050
116.1471 1.017185
116.6293 0.9759790
117.1114 0.9810330
117.5935 1.069336
118.0756 1.133259
118.5577 1.193638
119.0398 1.228008
119.5220 1.162895
120.0041 0.9196620
120.4862 0.5945590
120.9683 0.3926010
121.4504 0.3063510
121.9325 0.3433270
122.4147 0.5888980
122.8968 1.070232
123.3789 1.476795
123.8610 1.586456
124.3431 1.555367
124.8252 1.461651
125.3074 1.338352
125.7895 1.199730
126.2716 1.035366
126.7537 0.7773020
127.2358 0.6319270
127.7179 0.7073710
128.2001 0.9161260
128.6822 1.156361
129.1643 1.270409
129.6464 1.264568
130.1285 1.320225
130.6107 1.667690
131.0928 1.851192
131.5749 1.622402
132.0570 1.149059
132.5391 0.6791110
133.0212 0.4934730
133.5034 0.6831510
133.9855 0.7555390
134.4676 0.6874810
134.9497 0.7306900
135.4318 0.7718160
135.9139 0.9517210
136.3960 1.168011
136.8782 1.303593
137.3603 1.430534
137.8424 1.589020
138.3245 1.679859
138.8066 1.770803
139.2887 1.883560
139.7709 2.036329
140.2530 2.130951
140.7351 2.008350
141.2172 1.701513
141.6993 1.370878
142.1814 1.086794
142.6636 0.8587820
143.1457 0.6511800
143.6278 0.2957900
144.1099 5.4019999E-02
144.5920 0.1981790
145.0741 0.6896780
145.5563 1.151836
146.0384 1.228302
146.5205 0.8742640
147.0026 0.5535530
147.4847 0.3163870
147.9668 0.1673890
148.4490 0.1544210
148.9311 0.2744350
149.4132 0.4283490
149.8953 0.4433400
150.3774 0.1872350
150.8595 6.7387000E-02
151.3417 0.2312200
151.8238 0.4534740
152.3059 0.5358300
152.7880 0.4075550
153.2701 0.1643510
153.7522 5.0583001E-02
154.2344 0.3319570
154.7165 0.4417610
155.1986 0.1819250
155.6807 0.2136670
156.1628 0.4363190
156.6449 0.3217890
157.1271 3.9585002E-02
157.6092 0.2830790
158.0913 0.3440270
158.5734 0.3882270
159.0555 0.5155510
159.5376 0.6700250
160.0198 0.6812740
160.5019 0.4013100
160.9840 6.4511999E-02
161.4661 0.3215350
161.9482 0.3259850
162.4303 0.1858330
162.9125 0.1179390
163.3946 0.5749210
163.8767 0.9244790
164.3588 0.9463790
164.8409 0.7715450
165.3230 0.6219200
165.8052 0.5361690
166.2873 0.4875240
166.7694 0.4538060
167.2515 0.4456630
167.7336 0.4159160
168.2157 0.2920970
168.6979 0.1470790
169.1800 7.7382997E-02
169.6621 0.1526970
170.1442 0.3088020
170.6263 0.3592620
171.1084 0.2593820
171.5906 0.1460760
172.0727 4.9439999E-03
172.5548 9.6285000E-02
173.0369 4.7290999E-02
173.5190 0.2646450
174.0011 0.7807660
174.4833 1.001312
174.9654 0.5252360
175.4475 0.1309490
175.9296 1.3243000E-02
176.4117 4.5630999E-02
176.8938 0.2058050
177.3760 0.4061200
177.8581 0.6502490
178.3402 0.7858790
178.8223 0.6770250
179.3044 0.6042370
179.7865 0.7195340
180.2687 0.9720590
180.7508 1.191916
181.2329 1.227911
181.7150 1.058552
182.1971 0.9380090
182.6792 0.8004260
183.1614 0.7545240
183.6435 0.9581740
184.1256 1.379606
184.6077 1.729013
185.0898 1.699200
185.5719 1.262083
186.0541 1.041496
186.5362 1.220909
187.0183 1.523310
187.5004 1.704012
187.9825 1.735556
188.4646 1.697695
188.9468 1.607388
189.4289 1.491043
189.9110 1.470453
190.3931 1.671371
190.8752 1.954176
191.3573 2.072884
191.8395 1.945141
192.3216 1.836121
192.8037 2.043221
193.2858 2.435158
193.7679 2.705070
194.2500 2.620710
194.7322 2.298313
195.2143 2.122156
195.6964 2.127640
196.1785 2.226721
196.6606 2.413204
197.1427 2.646170
197.6249 2.820826
198.1070 2.815592
198.5891 2.660166
199.0712 2.664534
199.5533 2.974142
200.0354 3.294519
200.5176 3.589752
200.9997 3.811846
201.4818 3.858452
201.9639 3.576481
202.4460 2.950859
202.9281 2.653280
203.4103 2.590672
203.8924 3.102915
204.3745 3.440262
204.8566 3.612162
205.3387 3.126623
205.8208 3.485291
206.3030 3.504580
206.7851 3.511786
207.2672 3.992638
207.7493 3.607044
208.2314 4.092503
208.7135 4.232437
209.1957 4.523474
209.6778 4.336773
210.1599 4.397495
210.6420 4.429325
211.1241 4.373943
211.6062 4.340519
212.0884 4.431087
212.5705 4.618967
213.0526 4.774223
213.5347 4.755394
214.0168 4.541925
214.4989 4.422150
214.9811 4.433424
215.4632 4.508455
215.9453 4.647156
216.4274 4.837812
216.9095 5.011614
217.3916 5.103788
217.8737 5.086323
218.3559 5.019497
218.8380 4.763990
219.3201 4.539225
219.8022 4.615402
220.2843 5.018173
220.7664 5.441303
221.2486 5.622648
221.7307 5.593369
222.2128 5.504913
222.6949 5.250248
223.1770 5.008883
223.6591 5.030100
224.1413 5.355679
224.6234 5.694683
225.1055 5.801937
225.5876 5.775011
226.0697 5.786407
226.5518 5.942244
227.0340 6.128155
227.5161 6.140484
227.9982 5.916214
228.4803 5.738075
228.9624 5.814613
229.4445 6.025356
229.9267 6.222275
230.4088 6.339071
230.8909 6.427984
231.3730 6.560698
231.8551 6.712162
232.3372 6.955860
232.8194 7.426601
233.3015 7.963734
233.7836 8.355579
234.2657 8.477406
234.7478 8.485714
235.2299 8.727764
235.7121 9.244526
236.1942 9.939678
236.6763 10.85275
237.1584 11.86753
237.6405 12.86570
238.1227 13.79743
238.6048 14.70008
239.0869 15.66687
239.5690 16.72137
240.0511 17.81292
240.5332 18.96115
241.0154 20.12088
241.4975 21.30197
241.9796 22.51327
242.4617 23.61154
242.9438 24.25377
243.4259 24.56227
243.9081 24.10420
244.3902 22.74535
244.8723 20.74900
245.3544 18.19176
245.8365 15.11494
246.3186 11.85036
246.8008 9.113655
247.2829 7.096949
247.7650 5.436203
248.2471 4.112730
248.7292 3.102446
249.2113 2.476891
249.6935 2.238979
250.1756 2.185320
250.6577 1.912951
251.1398 1.165751
251.6219 0.5652120
252.1040 9.6317001E-02
252.5862 0.2230550
253.0683 0.3546660
253.5504 0.2925240
254.0325 9.0584002E-02
254.5146 0.1787340
254.9967 0.6550140
255.4789 0.9142890
255.9610 0.8151570
256.4431 0.5838640
256.9252 0.4069420
257.4073 0.3297600
257.8894 0.2914660
258.3716 0.2014160
258.8537 4.5600001E-04
259.3358 7.2979003E-02
259.8179 0.1072010
260.3000 0.3426930
260.7821 0.4592910
261.2643 0.4282400
261.7464 0.3380620
262.2285 0.2804620
262.7106 0.2631550
263.1927 0.2490230
263.6748 0.2790810
264.1570 0.2855470
264.6391 0.1711370
265.1212 6.4684004E-02
265.6033 0.2727580
266.0854 0.2975600
266.5675 0.1265180
267.0497 3.1200000E-03
267.5318 8.1559997E-03
268.0139 1.0538000E-02
268.4960 0.1434990
268.9781 0.4496800
269.4602 0.6918740
269.9424 0.6691420
270.4245 0.4207000
270.9066 0.2927610
271.3887 0.4020000
271.8708 0.5516720
272.3529 0.6211950
272.8351 0.6071530
273.3172 0.4882870
273.7993 0.1792830
274.2814 0.2272550
274.7635 0.4471800
275.2456 0.3738610
275.7278 0.2250420
276.2099 0.1451720
276.6920 0.1257610
277.1741 9.4237998E-02
277.6562 1.8410000E-03
278.1383 0.1171190
278.6205 0.1500340
279.1026 4.7038998E-02
279.5847 2.2488000E-02
280.0668 9.9124998E-02
280.5489 0.3757840
281.0310 0.5907270
281.5132 0.6633260
281.9953 0.6368290
282.4774 0.5713140
282.9595 0.4547920
283.4416 0.3683550
283.9237 0.3847540
284.4059 0.4788280
284.8880 0.5438590
285.3701 0.5468250
285.8522 0.5213640
286.3343 0.4784130
286.8164 0.4201530
287.2986 0.4294380
287.7807 0.6338790
288.2628 0.9516030
288.7449 1.099751
289.2270 0.9862920
289.7091 0.7913650
290.1913 0.6108110
290.6734 0.4613080
291.1555 0.4171090
291.6376 0.6515370
292.1197 1.003893
292.6018 1.043310
293.0840 0.6183610
293.5661 0.1940400
294.0482 9.0043999E-02
294.5303 0.1993010
295.0124 0.3475800
295.4945 0.4818270
295.9767 0.6087590
296.4588 0.7570270
296.9409 0.9511200
297.4230 1.081717
297.9051 1.027903
298.3872 0.8976540
298.8694 0.8216110
299.3515 0.8618720
299.8336 0.9266510
300.3157 0.8612040
300.7978 0.6293930
301.2799 0.4854720
301.7621 0.6447620
302.2442 0.8768810
302.7263 0.9632470
303.2084 0.8470670
303.6905 0.6907540
304.1726 0.6679380
304.6548 0.7847750
305.1369 0.8874020
305.6190 0.9028870
306.1011 0.9232140
306.5832 1.075510
307.0653 1.357426
307.5475 1.539841
308.0296 1.318020
308.5117 0.7431340
308.9938 0.4456270
309.4759 0.6370370
309.9580 0.9860290
310.4402 1.351671
310.9223 1.691401
311.4044 1.857130
311.8865 1.610546
312.3686 1.072309
312.8507 0.8298630
313.3329 1.081684
313.8150 1.300116
314.2971 1.121519
314.7792 0.7213330
315.2613 0.4187280
315.7434 0.3656650
316.2256 0.4936070
316.7077 0.6777100
317.1898 0.9530890
317.6719 1.189672
318.1540 1.312483
318.6361 1.366552
319.1183 1.382637
319.6004 1.355320
320.0825 1.333773
320.5646 1.438217
321.0467 1.715199
321.5288 1.815428
322.0110 1.345932
322.4931 0.8280790
322.9752 0.7124350
323.4573 1.068760
323.9394 1.535347
324.4215 1.812321
324.9037 1.896481
325.3858 1.877903
325.8679 1.667837
326.3500 1.465118
326.8321 1.430008
327.3142 1.541397
327.7964 1.651861
328.2785 1.581156
328.7606 1.402266
329.2427 1.503351
329.7248 2.055405
330.2069 2.631399
330.6891 3.010460
331.1712 3.223034
331.6533 3.316690
332.1354 3.223764
332.6175 3.051619
333.0996 3.065994
333.5818 3.330402
334.0639 3.589760
334.5460 3.627872
335.0281 3.617159
335.5102 3.774794
335.9923 4.198914
336.4745 4.698416
336.9566 5.036419
337.4387 5.195993
337.9208 5.396618
338.4029 5.736256
338.8850 6.129265
339.3671 6.490206
339.8492 6.812309
340.3314 7.127831
340.8135 7.368675
341.2956 7.584324
341.7777 8.104862
342.2598 9.120811
342.7419 10.27568
343.2241 11.16579
343.7062 11.87256
344.1883 12.81653
344.6704 14.17567
345.1525 15.90012
345.6346 17.92759
346.1168 20.27133
346.5989 22.86112
347.0810 25.61436
347.5631 28.58815
348.0452 31.97387
348.5273 36.00555
349.0095 40.26367
349.4916 44.72044
349.9737 49.40545
350.4558 52.88361
350.9379 54.60941
351.4200 54.43055
351.9022 52.27596
352.3843 47.66912
352.8664 42.41537
353.3485 37.26042
353.8306 32.35424
354.3127 28.34055
354.7949 25.50490
355.2770 23.46458
355.7591 21.86546
356.2412 20.68916
356.7233 19.27467
357.2054 17.16310
357.6876 14.73661
358.1697 12.55290
358.6518 10.67527
359.1339 9.089651
359.6160 7.865654
360.0981 6.958649
360.5803 6.156433
361.0624 5.448009
361.5445 4.830132
362.0266 4.298782
362.5087 3.854187
362.9908 3.517885
363.4730 3.318211
363.9551 3.231308
364.4372 3.157688
364.9193 3.040232
365.4014 3.025698
365.8835 3.280422
366.3657 3.669769
366.8478 3.903711
367.3299 3.871567
367.8120 3.726955
368.2941 3.693148
368.7762 3.774181
369.2584 3.927990
369.7405 4.189505
370.2226 4.498705
370.7047 4.840546
371.1868 5.203161
371.6689 5.476221
372.1511 5.570818
372.6332 5.473661
373.1153 5.212732
373.5974 4.631674
374.0795 4.055660
374.5616 3.646017
375.0438 3.367765
375.5259 3.110018
376.0080 2.816044
376.4901 2.498024
376.9722 2.201229
377.4543 1.838713
377.9365 1.609682
378.4186 1.663485
378.9007 1.802572
379.3828 1.799856
379.8649 1.596052
380.3470 1.304535
380.8292 1.080585
381.3113 0.9425140
381.7934 0.8227010
382.2755 0.6532840
382.7576 0.5564330
383.2397 0.6654470
383.7219 0.9253860
384.2040 1.150370
384.6861 1.188065
385.1682 1.052237
385.6503 0.9578130
386.1324 0.9097480
386.6146 0.9025170
387.0967 0.9763050
387.5788 1.077890
388.0609 1.136732
388.5430 1.122896
389.0251 1.072079
389.5073 1.058718
389.9894 1.111502
390.4715 1.141518
390.9536 1.149143
391.4357 1.132170
391.9178 1.102415
392.4000 1.052097
392.8821 0.9412540
393.3642 0.6736090
393.8463 0.2362060
394.3284 8.6823002E-02
394.8105 0.4787040
395.2927 0.8812220
395.7748 1.198914
396.2569 1.389313
396.7390 1.369404
397.2211 1.051119
397.7032 0.5990770
398.1854 0.4049890
398.6675 0.5594620
399.1496 0.6960110
399.6317 0.7516710
400.1138 0.7259140
400.5959 0.5671410
401.0781 0.2722000
401.5602 4.0399999E-04
402.0423 7.5580999E-02
402.5244 2.5564000E-02
403.0065 0.1040310
403.4886 0.1688270
403.9708 0.1554280
404.4529 4.5240000E-02
404.9350 0.3594360
405.4171 0.5759450
405.8992 0.5205550
406.3813 0.3575550
406.8635 0.3832950
407.3456 0.6261080
407.8277 0.7951240
408.3098 0.7130620
408.7919 0.4802130
409.2740 0.2687800
409.7562 8.4288001E-02
410.2383 6.9982998E-02
410.7204 0.2279930
411.2025 0.3576830
411.6846 0.3294030
412.1667 6.0253002E-02
412.6489 0.2303910
413.1310 0.2376140
413.6131 2.7265999E-02
414.0952 0.2564090
414.5773 0.3971880
415.0594 0.4802130
415.5416 0.5157760
416.0237 0.5110760
416.5058 0.5082890
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