#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:43:24 +0300 (Thu, 07 Jun 2018) $
#$Revision: 956 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000422.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_1000422
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        R110103
_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 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            R110103.rod
_rod_data_source.block           3500000
_rod_database.code               1000422
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
176.7911 0.0000000E+00
177.2732 5.058655
177.7553 9.055847
178.2374 10.44531
178.7195 10.53839
179.2017 9.480530
179.6838 8.105713
180.1659 6.657837
180.6480 5.120972
181.1301 3.730408
181.6122 2.478821
182.0944 1.196655
182.5765 0.3436280
183.0586 0.6545410
183.5407 2.017029
184.0228 3.733948
184.5049 4.504944
184.9871 4.147217
185.4692 3.226868
185.9513 1.834534
186.4334 0.9505000
186.9155 1.510864
187.3976 2.917908
187.8798 4.015137
188.3619 4.920471
188.8440 5.497620
189.3261 4.977478
189.8082 3.327576
190.2903 1.665466
190.7725 0.2511600
191.2546 0.7648320
191.7367 0.2355960
192.2188 2.184387
192.7009 5.244507
193.1830 6.931946
193.6652 7.097961
194.1473 6.996826
194.6294 8.115417
195.1115 9.628601
195.5936 9.634521
196.0757 8.030334
196.5579 5.753662
197.0400 5.116699
197.5221 6.307617
198.0042 7.911682
198.4863 8.785645
198.9684 9.888977
199.4506 10.20844
199.9327 9.545593
200.4148 8.406372
200.8969 7.935303
201.3790 8.092773
201.8611 8.306824
202.3433 8.678223
202.8254 9.646179
203.3075 10.14606
203.7896 10.17047
204.2717 10.07581
204.7538 9.726501
205.2360 8.957336
205.7181 8.136475
206.2002 7.547668
206.6823 7.237549
207.1644 6.912781
207.6465 6.609253
208.1287 6.232910
208.6108 5.470947
209.0929 4.051086
209.5750 2.774597
210.0571 2.389709
210.5392 3.214844
211.0214 3.370544
211.5035 2.387207
211.9856 0.7174070
212.4677 0.1799320
212.9498 1.267334
213.4319 2.379089
213.9141 2.451477
214.3962 1.149170
214.8783 0.1074830
215.3604 0.4567260
215.8425 0.6138920
216.3246 0.8714600
216.8067 1.312256
217.2889 1.773254
217.7710 2.296509
218.2531 3.163513
218.7352 3.127686
219.2173 1.780090
219.6994 0.5263670
220.1816 2.140686
220.6637 2.906006
221.1458 3.262939
221.6279 3.460083
222.1100 3.487000
222.5921 3.341980
223.0743 3.019348
223.5564 2.515503
224.0385 1.783936
224.5206 0.6602780
225.0027 0.3130490
225.4848 0.7611080
225.9670 0.4031370
226.4491 0.1181030
226.9312 8.3374001E-02
227.4133 0.1987300
227.8954 5.6150001E-03
228.3775 0.9750980
228.8597 1.617371
229.3418 1.059265
229.8239 1.610535
230.3060 3.305298
230.7881 3.405701
231.2702 2.295593
231.7524 1.788208
232.2345 1.934265
232.7166 2.620300
233.1987 3.852478
233.6808 5.921631
234.1629 7.830505
234.6451 10.32617
235.1272 12.58594
235.6093 14.65546
236.0914 16.78741
236.5735 18.40308
237.0556 19.06671
237.5378 18.14996
238.0199 17.68500
238.5020 17.96088
238.9841 18.78888
239.4662 19.31879
239.9483 19.03229
240.4305 19.19348
240.9126 20.66418
241.3947 24.58588
241.8768 27.33563
242.3589 28.60089
242.8410 28.61615
243.3232 28.16620
243.8053 27.35516
244.2874 25.92432
244.7695 23.61292
245.2516 19.59363
245.7337 16.48987
246.2159 14.52222
246.6980 13.46387
247.1801 12.69574
247.6622 12.26642
248.1443 11.98553
248.6264 11.80286
249.1086 11.78821
249.5907 11.65662
250.0728 11.44391
250.5549 11.11285
251.0370 10.45789
251.5191 8.860168
252.0013 7.903809
252.4834 8.552002
252.9655 11.97510
253.4476 13.93817
253.9297 13.90515
254.4118 12.63013
254.8940 11.77405
255.3761 11.44250
255.8582 11.38470
256.3403 11.51379
256.8224 11.83820
257.3046 12.33020
257.7867 13.15668
258.2688 14.00238
258.7509 14.21606
259.2330 13.54138
259.7151 12.76202
260.1973 12.15466
260.6794 11.77045
261.1615 11.39594
261.6436 10.98352
262.1257 10.63129
262.6078 10.56366
263.0900 10.95441
263.5721 11.26318
264.0542 11.25323
264.5363 10.84320
265.0184 10.72601
265.5005 10.94989
265.9827 11.43042
266.4648 12.18018
266.9469 13.46796
267.4290 14.18487
267.9111 13.77423
268.3932 12.14685
268.8754 11.17419
269.3575 10.94867
269.8396 11.14581
270.3217 11.52618
270.8038 12.26495
271.2859 12.74951
271.7681 12.64917
272.2502 11.96167
272.7323 11.66241
273.2144 11.87237
273.6965 12.29321
274.1786 12.59912
274.6608 12.76953
275.1429 12.87799
275.6250 12.98987
276.1071 13.04944
276.5892 12.78662
277.0714 12.22278
277.5535 11.67053
278.0356 11.17682
278.5177 10.68457
278.9998 10.56860
279.4819 11.06915
279.9641 11.96344
280.4462 12.26727
280.9283 11.90765
281.4104 11.24237
281.8925 10.47131
282.3746 9.583862
282.8568 8.785095
283.3389 8.203552
283.8210 7.766602
284.3031 6.944519
284.7852 5.655823
285.2673 4.724854
285.7495 4.975281
286.2316 6.255859
286.7137 7.181030
287.1958 7.675781
287.6779 7.848511
288.1600 7.561218
288.6422 6.784729
289.1243 5.994812
289.6064 5.488525
290.0885 5.234619
290.5706 5.050171
291.0527 4.829285
291.5349 4.864014
292.0170 5.961609
292.4991 7.980896
292.9812 9.565613
293.4633 9.638794
293.9454 8.654724
294.4276 8.084290
294.9097 8.067688
295.3918 8.208313
295.8739 7.992004
296.3560 7.500793
296.8381 7.075989
297.3203 6.737000
297.8024 6.605774
298.2845 7.040222
298.7666 8.096069
299.2487 9.327637
299.7308 10.41077
300.2130 11.31219
300.6951 11.93982
301.1772 12.30286
301.6593 12.35077
302.1414 11.79535
302.6235 10.64911
303.1057 9.614014
303.5878 9.406250
304.0699 9.731750
304.5520 10.06158
305.0341 10.24469
305.5162 10.34399
305.9984 10.53760
306.4805 10.77545
306.9626 10.70044
307.4447 9.450317
307.9268 7.930908
308.4089 7.455322
308.8911 8.986450
309.3732 10.67151
309.8553 10.81311
310.3374 9.818115
310.8195 9.046326
311.3016 9.793518
311.7838 10.82153
312.2659 10.93103
312.7480 9.553955
313.2301 8.047241
313.7122 6.998169
314.1943 6.388367
314.6765 6.212158
315.1586 6.876160
315.6407 7.686951
316.1228 8.222168
316.6049 8.394897
317.0870 8.418396
317.5692 8.242432
318.0513 8.016174
318.5334 7.950012
319.0155 8.628052
319.4976 9.042969
319.9797 8.520447
320.4619 6.913208
320.9440 5.716675
321.4261 5.840942
321.9082 6.376465
322.3903 6.466187
322.8724 5.572937
323.3546 4.580688
323.8367 3.514526
324.3188 2.430115
324.8009 1.938049
325.2830 2.833984
325.7651 3.910645
326.2473 4.404053
326.7294 3.919067
327.2115 3.260925
327.6936 2.155823
328.1757 0.8377690
328.6578 0.4135740
329.1400 1.706055
329.6221 3.090881
330.1042 3.921021
330.5863 3.823853
331.0684 3.982910
331.5505 4.488403
332.0327 5.220947
332.5148 5.922791
332.9969 6.505798
333.4790 7.141113
333.9611 7.890869
334.4432 8.766724
334.9254 9.669373
335.4075 10.87683
335.8896 11.83569
336.3717 11.56506
336.8538 9.313599
337.3359 7.652405
337.8180 7.385254
338.3001 8.488586
338.7823 9.672363
339.2644 10.99335
339.7465 12.28601
340.2286 13.45184
340.7107 14.53467
341.1928 15.19867
341.6750 15.14111
342.1571 14.69733
342.6392 15.29181
343.1213 17.09528
343.6034 19.14392
344.0855 20.73334
344.5677 21.90503
345.0498 23.31012
345.5319 24.83490
346.0140 26.76239
346.4961 29.86829
346.9782 34.12299
347.4604 38.86078
347.9425 43.86011
348.4246 49.09918
348.9067 54.44702
349.3888 60.00085
349.8709 64.77203
350.3531 68.06561
350.8352 69.76312
351.3173 69.36566
351.7994 64.91327
352.2815 58.77087
352.7636 54.87640
353.2458 53.22888
353.7279 52.52008
354.2100 52.41711
354.6921 52.38568
355.1742 51.51239
355.6563 49.40948
356.1385 46.44659
356.6206 42.68829
357.1027 38.23157
357.5848 33.71295
358.0669 29.08856
358.5490 24.75232
359.0312 21.11530
359.5133 18.32214
359.9954 16.00214
360.4775 13.89844
360.9596 12.10468
361.4417 10.84912
361.9239 10.71979
362.4060 10.76428
362.8881 10.40930
363.3702 9.500061
363.8523 8.719421
364.3344 8.147400
364.8166 7.869263
365.2987 7.978394
365.7808 9.098267
366.2629 10.01257
366.7450 10.26520
367.2271 9.854065
367.7093 9.662659
368.1914 9.869873
368.6735 10.31970
369.1556 10.86755
369.6377 11.41425
370.1198 12.05566
370.6020 13.23138
371.0841 14.57397
371.5662 14.62714
372.0483 12.49103
372.5304 10.16748
373.0125 8.483887
373.4947 7.718689
373.9768 6.803955
374.4589 5.597168
374.9410 4.339111
375.4231 3.477600
375.9052 3.166504
376.3874 2.823730
376.8695 2.257568
377.3516 1.476624
377.8337 0.8336180
378.3158 0.2628170
378.7979 3.9670002E-03
379.2801 0.6021730
379.7622 2.170715
380.2443 2.768005
380.7264 1.675110
381.2085 0.3432620
381.6906 1.253479
382.1728 1.047546
382.6549 0.4376220
383.1370 0.2937620
383.6191 1.064087
384.1012 1.573792
384.5833 1.806824
385.0655 1.666321
385.5476 0.5529170
386.0297 1.188843
386.5118 2.210327
386.9939 1.147095
387.4760 0.7346800
387.9582 1.496399
388.4403 1.095337
388.9224 0.5450440
389.4045 0.7125850
389.8866 1.252136
390.3687 1.662048
390.8509 1.578369
391.3330 1.544128
391.8151 1.915100
392.2972 2.658752
392.7793 3.633789
393.2614 4.925232
393.7436 6.317932
394.2257 7.667358
394.7078 8.877075
395.1899 10.18292
395.6720 11.34369
396.1541 12.70038
396.6363 14.80432
397.1184 20.64429
397.6005 24.58856
398.0826 24.08246
398.5647 18.44940
399.0468 13.20795
399.5290 8.473999
400.0111 4.566956
400.4932 1.741089
400.9753 0.6577150
401.4574 0.2382810
401.9395 1.173889
402.4217 2.040833
402.9038 2.253357
403.3859 1.444580
403.8680 0.5138550
404.3501 0.1912230
404.8322 0.7727660
405.3144 0.6503300
405.7965 0.5088500
406.2786 1.974670
406.7607 2.485291
407.2428 1.870972
407.7249 1.238037
408.2071 0.9784550
408.6892 1.021362
409.1713 0.9203490
409.6534 0.6679080
410.1355 0.3273320
410.6176 2.7039001E-02
411.0998 0.2761230
411.5819 0.9636840
412.0640 2.369019
412.5461 3.745605
413.0282 3.536194
413.5103 2.012329
413.9925 0.7817990
414.4746 0.9667360
414.9567 1.969238
415.4388 2.871704
415.9209 3.592651
416.4030 4.360046
416.8852 5.398560
417.3673 6.618103
417.8494 7.871216
418.3315 9.323425
418.8136 10.62836
419.2957 11.58130
419.7779 12.19989
420.2600 12.63074
420.7421 12.69073
421.2242 12.74866
421.7063 13.25879
422.1884 15.38721
422.6706 15.94537
423.1527 12.91223
423.6348 7.934021
424.1169 4.104126
424.5990 2.540527
425.0811 1.490601
425.5633 0.4112550
426.0454 0.7943730
426.5275 1.481567
427.0096 1.423767
427.4917 1.052368
427.9738 0.7484130
428.4560 0.7398070
428.9381 0.3308110
429.4202 0.6638180
429.9023 2.074890
430.3844 3.523071
430.8665 5.220520
431.3487 6.319580
431.8308 6.046692
432.3129 4.295837
432.7950 3.469604
433.2771 3.687195
433.7592 4.616760
434.2414 6.294861
434.7235 8.600220
435.2056 9.947510
435.6877 9.326721
436.1698 7.801514
436.6519 7.793274
437.1341 9.239380
437.6162 10.76514
438.0983 11.02490
438.5804 10.75415
439.0625 11.27722
439.5446 12.92609
440.0268 14.96948
440.5089 16.91040
440.9910 18.73987
441.4731 20.40436
441.9552 21.94971
442.4373 23.28699
442.9195 23.94635
443.4016 23.96661
443.8837 24.94080
444.3658 27.94183
444.8479 32.09143
445.3300 36.64319
445.8122 43.08429
446.2943 47.65564
446.7764 49.87195
447.2585 49.80396
447.7406 47.61871
448.2227 41.92908
448.7049 35.48108
449.1870 28.63208
449.6691 21.14996
450.1512 15.04205
450.6333 10.49609
451.1154 7.205322
451.5976 5.012146
452.0797 4.151306
452.5618 3.747559
453.0439 3.826782
453.5260 4.211548
454.0081 4.314880
454.4903 4.098206
454.9724 3.872986
455.4545 3.671021
455.9366 3.550110
456.4187 4.036133
456.9008 5.215820
457.3830 6.567688
457.8651 7.447021
458.3472 7.961792
458.8293 8.465149
459.3114 9.056152
459.7935 9.624634
460.2757 10.37421
460.7578 11.17328
461.2399 11.27850
461.7220 9.414368
462.2041 7.039551
462.6862 5.445251
463.1684 4.800171
463.6505 4.973022
464.1326 6.911438
464.6147 9.363647
465.0968 10.73090
465.5789 9.024475
466.0611 7.642334
466.5432 7.518677
467.0253 8.645020
467.5074 10.42102
467.9895 13.66571
468.4716 16.84796
468.9538 19.09808
469.4359 19.34863
469.9180 20.91809
470.4001 24.02747
470.8822 28.30347
471.3643 33.28381
471.8465 39.09698
472.3286 45.15131
472.8107 50.97626
473.2928 56.82233
473.7749 64.61041
474.2570 74.31531
474.7392 86.06592
475.2213 99.69305
475.7034 115.3668
476.1855 134.9230
476.6676 159.2949
477.1497 185.1317
477.6319 211.6064
478.1140 236.4353
478.5961 251.6989
479.0782 253.9084
479.5603 244.5615
480.0424 221.7301
480.5246 186.7123
481.0067 150.9797
481.4888 118.0710
481.9709 89.65417
482.4530 67.74023
482.9352 53.97778
483.4173 43.52570
483.8994 35.50757
484.3815 29.29785
484.8636 24.04028
485.3457 19.65106
485.8279 16.09674
486.3100 13.55768
486.7921 12.05987
487.2742 10.73199
487.7563 9.913147
488.2384 8.864502
488.7206 7.054138
489.2027 3.871765
489.6848 1.625854
490.1669 0.4486080
490.6490 0.1146850
491.1311 0.4867550
491.6133 1.718933
492.0954 2.536621
492.5775 2.329102
493.0596 1.459473
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