#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:28:13 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1120 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000550.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_1000550
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        R100130
_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            R100130.rod
_rod_data_source.block           3500000
_rod_database.code               1000550
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
150.8700 0.0000000E+00
151.3521 0.2079540
151.8342 0.6047380
152.3164 0.7939340
152.7985 0.4945580
153.2806 0.1247830
153.7627 1.2207000E-02
154.2448 9.8481998E-02
154.7269 0.2941670
155.2091 0.7992860
155.6912 1.205706
156.1733 1.256426
156.6554 0.9627290
157.1375 0.5868000
157.6196 0.4678970
158.1018 0.7585510
158.5839 1.177168
159.0660 1.071047
159.5481 0.9075660
160.0302 1.172619
160.5123 1.914146
160.9945 2.755224
161.4766 2.987185
161.9587 1.913662
162.4408 1.275614
162.9229 1.450521
163.4050 1.862926
163.8871 1.964865
164.3693 1.555639
164.8514 0.8409920
165.3335 0.3052960
165.8156 6.3583001E-02
166.2977 0.2447490
166.7798 7.6664001E-02
167.2620 0.2609160
167.7441 0.5117590
168.2262 0.6359040
168.7083 0.6781860
169.1904 0.7446770
169.6725 0.8189280
170.1547 0.8941710
170.6368 1.017496
171.1189 1.150747
171.6010 1.156263
172.0831 0.8991890
172.5652 0.5322530
173.0474 0.3729190
173.5295 0.5120160
174.0116 0.6988390
174.4937 0.7728440
174.9758 0.7411750
175.4579 0.7338370
175.9401 0.8579580
176.4222 1.024569
176.9043 1.146589
177.3864 1.216881
177.8685 1.220034
178.3506 1.075014
178.8328 0.6912100
179.3149 0.4919930
179.7970 0.9027560
180.2791 1.429743
180.7612 1.607050
181.2433 1.234514
181.7255 0.5605960
182.2076 9.9454999E-02
182.6897 0.1152000
183.1718 0.1446340
183.6539 7.3354997E-02
184.1360 0.3997310
184.6181 0.7242010
185.1003 1.000866
185.5824 1.196859
186.0645 1.183832
186.5466 0.6435760
187.0287 0.2764050
187.5108 0.2723460
187.9930 0.4639340
188.4751 0.6406880
188.9572 0.6835670
189.4393 0.6204550
189.9214 0.6053810
190.4035 0.6985130
190.8857 0.7730450
191.3678 0.8028070
191.8499 0.7983380
192.3320 0.7717690
192.8141 0.7240490
193.2962 0.6651860
193.7784 0.6778240
194.2605 0.9127290
194.7426 1.045307
195.2247 0.7614330
195.7068 0.2466910
196.1889 9.5752999E-02
196.6711 0.8185250
197.1532 2.138149
197.6353 2.657396
198.1174 1.667946
198.5995 0.6163290
199.0816 0.3125760
199.5638 0.6794010
200.0459 1.201492
200.5280 1.651024
201.0101 2.005287
201.4922 2.287201
201.9743 2.520340
202.4565 2.665695
202.9386 2.671345
203.4207 2.535048
203.9028 2.366495
204.3849 2.206369
204.8670 2.053452
205.3492 1.909847
205.8313 1.739941
206.3134 1.637222
206.7955 1.751038
207.2776 2.131002
207.7597 2.514996
208.2419 2.907387
208.7240 3.221245
209.2061 3.284794
209.6882 2.998259
210.1703 2.565159
210.6524 2.340347
211.1346 2.404037
211.6167 2.474665
212.0988 2.371883
212.5809 2.274401
213.0630 2.427862
213.5451 2.971657
214.0273 3.642508
214.5094 3.786581
214.9915 2.998394
215.4736 2.380674
215.9557 2.141872
216.4378 2.152445
216.9200 2.340616
217.4021 2.683479
217.8842 3.086576
218.3663 3.250267
218.8484 2.830683
219.3305 2.636967
219.8127 2.994627
220.2948 3.543941
220.7769 3.873390
221.2590 3.769598
221.7411 3.318558
222.2232 2.914577
222.7054 2.456320
223.1875 2.215364
223.6696 2.357222
224.1517 2.657307
224.6338 2.904081
225.1159 2.996473
225.5980 2.944777
226.0802 2.793711
226.5623 2.263397
227.0444 1.972540
227.5265 2.166256
228.0086 2.563795
228.4907 2.788132
228.9729 2.672951
229.4550 2.368221
229.9371 2.266008
230.4192 2.470371
230.9013 2.693130
231.3834 2.919111
231.8656 3.133129
232.3477 3.311834
232.8298 3.445730
233.3119 3.541122
233.7940 3.594639
234.2761 3.559904
234.7583 3.598288
235.2404 3.744072
235.7225 3.989843
236.2046 4.295345
236.6867 4.620590
237.1688 5.076452
237.6510 5.978878
238.1331 7.407124
238.6152 8.668207
239.0973 9.533648
239.5794 10.06870
240.0615 10.38475
240.5437 10.47420
241.0258 10.41855
241.5079 10.36942
241.9900 10.33768
242.4721 10.10438
242.9542 9.485023
243.4364 8.593134
243.9185 7.698875
244.4006 6.825558
244.8827 6.015940
245.3648 5.312120
245.8469 4.706469
246.3290 4.177357
246.8112 3.816179
247.2933 3.532276
247.7754 2.990026
248.2575 1.974438
248.7396 0.9963320
249.2217 0.3811660
249.7039 9.7232997E-02
250.1860 8.7664001E-02
250.6681 0.5575120
251.1502 1.320156
251.6323 1.632044
252.1144 1.215536
252.5966 0.7372840
253.0787 0.6243800
253.5608 0.7762220
254.0429 0.9032060
254.5250 0.8054830
255.0071 0.5656070
255.4893 0.4248500
255.9714 0.4474490
256.4535 0.4724010
256.9356 0.3649650
257.4177 0.2153240
257.8998 0.1851830
258.3820 0.4125190
258.8641 0.8000660
259.3462 0.9938470
259.8283 0.8861810
260.3104 0.7530770
260.7925 0.6112840
261.2747 0.5259190
261.7568 0.6107140
262.2389 0.9205400
262.7210 1.361752
263.2031 1.669178
263.6852 1.910477
264.1674 1.852034
264.6495 1.223471
265.1316 0.4221460
265.6137 0.1380790
266.0958 0.2775940
266.5779 0.1131630
267.0601 0.1075880
267.5422 0.4732400
268.0243 0.7431050
268.5064 0.8254970
268.9885 0.8345530
269.4706 0.8972300
269.9528 1.053062
270.4349 1.192387
270.9170 1.077776
271.3991 0.3992000
271.8812 2.9184001E-02
272.3633 0.3016190
272.8455 0.7186600
273.3276 0.9030480
273.8097 0.7633190
274.2918 0.4554600
274.7739 0.1983070
275.2560 3.3525001E-02
275.7382 0.1473260
276.2202 3.8190000E-03
276.7024 0.1385500
277.1845 9.0560000E-03
277.6666 0.4244360
278.1487 0.8082110
278.6308 0.7641030
279.1129 9.9678002E-02
279.5951 0.3262060
280.0772 0.3498550
280.5593 0.3231490
281.0414 0.3810420
281.5235 0.5555570
282.0056 0.8761880
282.4878 1.432655
282.9699 2.342188
283.4520 2.611277
283.9341 1.514530
284.4162 0.5755200
284.8983 0.5899620
285.3805 1.317862
285.8626 1.979492
286.3447 1.938980
286.8268 1.214733
287.3089 0.9342100
287.7910 1.562527
288.2732 2.097651
288.7553 2.143211
289.2374 1.892878
289.7195 1.772228
290.2016 2.058844
290.6837 2.637867
291.1659 2.863394
291.6480 2.417501
292.1301 1.991457
292.6122 1.644148
293.0943 1.396217
293.5764 1.305243
294.0586 1.403315
294.5407 1.592007
295.0228 1.604397
295.5049 1.231426
295.9870 0.9295120
296.4691 0.7340110
296.9513 0.6086670
297.4334 0.5209770
297.9155 0.4599510
298.3976 0.4214800
298.8797 0.3932020
299.3618 0.3126950
299.8440 0.3828620
300.3261 0.8256410
300.8082 1.277230
301.2903 1.416971
301.7724 1.196760
302.2545 0.8212760
302.7367 0.5139690
303.2188 0.2775140
303.7009 0.1342190
304.1830 0.1226140
304.6651 0.1616160
305.1472 0.2155400
305.6294 0.2753550
306.1115 0.3267650
306.5936 0.3444870
307.0757 0.3194460
307.5578 0.4360540
308.0399 0.9242570
308.5221 1.309593
309.0042 1.351036
309.4863 1.111542
309.9684 0.7325370
310.4505 0.2559090
310.9326 0.2476220
311.4148 0.2416570
311.8969 0.9621120
312.3790 1.801416
312.8611 1.645656
313.3432 0.9278390
313.8253 0.3411270
314.3075 0.2008300
314.7896 0.3692540
315.2717 0.5018010
315.7538 0.5388460
316.2359 0.6315480
316.7180 0.9542450
317.2001 1.266444
317.6823 1.234855
318.1644 0.7739240
318.6465 0.1765690
319.1286 0.1139200
319.6107 8.4611997E-02
320.0928 0.1843530
320.5750 1.1353000E-02
321.0571 0.1402090
321.5392 3.4635998E-02
322.0213 0.5275510
322.5034 1.022279
322.9855 1.197255
323.4677 0.9979490
323.9498 0.7441640
324.4319 0.3093440
324.9140 2.3680000E-02
325.3961 5.9507001E-02
325.8782 0.1339310
326.3604 0.3432130
326.8425 0.4271520
327.3246 0.3909550
327.8067 0.2863810
328.2888 0.1828430
328.7709 0.3809480
329.2531 0.1191520
329.7352 0.9475330
330.2173 1.483143
330.6994 1.415291
331.1815 0.9726180
331.6636 0.7746890
332.1458 1.064104
332.6279 1.310339
333.1100 1.532425
333.5921 1.679777
334.0742 1.648729
334.5563 1.420107
335.0385 1.199730
335.5206 1.301317
336.0027 1.979382
336.4848 2.353823
336.9669 2.265064
337.4490 2.076752
337.9312 1.928459
338.4133 1.889948
338.8954 2.085232
339.3775 2.663307
339.8596 3.671621
340.3417 4.487543
340.8239 4.943300
341.3060 5.405382
341.7881 5.961153
342.2702 6.623131
342.7523 7.371716
343.2344 8.182238
343.7166 9.091288
344.1987 10.28193
344.6808 12.07680
345.1629 13.80832
345.6450 15.31119
346.1271 16.81138
346.6093 18.43845
347.0914 20.18535
347.5735 22.06343
348.0556 24.26426
348.5377 27.61904
349.0198 29.74235
349.5020 30.82326
349.9841 30.79410
350.4662 29.23129
350.9483 26.28490
351.4304 22.72542
351.9125 19.29839
352.3947 15.93259
352.8768 13.25150
353.3589 11.54477
353.8410 10.23536
354.3231 9.215363
354.8052 8.446479
355.2874 7.914893
355.7695 7.641739
356.2516 7.567492
356.7337 7.334316
357.2158 6.722965
357.6979 6.252647
358.1800 5.940504
358.6621 5.861182
359.1443 6.116022
359.6264 6.739351
360.1085 7.511781
360.5906 7.961225
361.0727 7.867332
361.5548 8.032032
362.0370 8.572985
362.5191 9.349612
363.0012 10.32327
363.4833 11.47456
363.9654 12.73517
364.4475 14.07649
364.9297 15.50761
365.4118 16.85054
365.8939 17.89758
366.3760 19.09278
366.8581 20.72897
367.3402 22.63054
367.8224 24.49701
368.3045 26.29362
368.7866 27.78539
369.2687 28.28412
369.7508 27.51769
370.2329 26.36969
370.7151 25.22762
371.1972 23.85700
371.6793 21.88095
372.1614 19.15369
372.6435 16.21938
373.1256 13.69453
373.6078 11.59123
374.0899 9.762501
374.5720 8.141201
375.0541 6.860983
375.5362 6.152731
376.0183 5.949062
376.5005 5.703241
376.9826 4.901062
377.4647 3.762985
377.9468 3.013483
378.4289 2.772406
378.9110 2.724560
379.3932 2.789978
379.8753 2.902063
380.3574 2.921177
380.8395 2.746069
381.3216 2.512503
381.8037 2.396492
382.2859 2.398573
382.7680 2.384516
383.2501 2.302227
383.7322 2.194668
384.2143 2.087893
384.6964 1.956007
385.1786 1.909670
385.6607 2.108887
386.1428 2.425306
386.6249 2.552326
387.1070 2.420477
387.5891 2.210064
388.0713 2.076477
388.5534 2.016111
389.0355 2.242910
389.5176 2.937710
389.9997 3.854456
390.4818 4.720390
390.9640 5.535303
391.4461 6.492432
391.9282 7.693745
392.4103 9.167440
392.8924 10.95104
393.3745 13.22729
393.8567 15.58544
394.3388 17.94325
394.8209 20.25914
395.3030 22.63134
395.7851 25.20813
396.2672 27.30482
396.7494 27.68746
397.2315 25.85759
397.7136 23.32568
398.1957 19.58754
398.6778 15.52552
399.1599 11.55843
399.6420 7.885002
400.1241 4.972883
400.6063 3.321232
401.0884 2.964954
401.5705 2.510014
402.0526 1.983082
402.5347 1.345617
403.0168 0.2803550
403.4990 0.8427220
403.9811 1.342031
404.4632 0.8798680
404.9453 0.1108000
405.4274 0.5798950
405.9095 0.2427250
406.3917 0.1789020
406.8738 0.8711300
407.3559 1.478840
407.8380 1.715584
408.3201 1.573883
408.8022 1.275663
409.2844 1.023657
409.7665 0.8209100
410.2486 0.6352420
410.7307 0.5079250
411.2128 0.3521000
411.6949 6.6184998E-02
412.1771 0.2493530
412.6592 0.4170070
413.1413 0.3291320
413.6234 0.1150630
414.1055 8.8538997E-02
414.5876 0.3630220
415.0698 0.4768350
415.5519 3.3688001E-02
416.0340 0.5038340
416.5161 0.4065780
416.9982 0.2983510
417.4803 1.145594
417.9625 1.782896
418.4446 2.228920
418.9267 2.622322
419.4088 2.947968
419.8909 3.260031
420.3730 3.763182
420.8552 4.272346
421.3373 4.342558
421.8194 3.531843
422.3015 2.523438
422.7836 2.284105
423.2657 2.801123
423.7479 3.010153
424.2300 2.328699
424.7121 1.250666
425.1942 0.5281470
425.6763 0.1781310
426.1584 6.8063997E-02
426.6406 0.3390330
427.1227 0.7579100
427.6048 0.8706250
428.0869 0.5820540
428.5690 0.2641660
429.0511 0.2370360
429.5333 0.5204700
430.0154 0.8985080
430.4975 1.553379
430.9796 2.131216
431.4617 2.285854
431.9438 2.195120
432.4260 2.382883
432.9081 3.133842
433.3902 4.145216
433.8723 4.684694
434.3544 4.278088
434.8365 4.175875
435.3187 4.656876
435.8008 5.298477
436.2829 5.644661
436.7650 5.715830
437.2471 5.950771
437.7292 6.746855
438.2114 8.112936
438.6935 9.832825
439.1756 12.18427
439.6577 14.59410
440.1398 16.57003
440.6219 18.64173
441.1040 21.57480
441.5862 25.67622
442.0683 30.49583
442.5504 35.19662
443.0325 39.72263
443.5146 44.34834
443.9967 49.77122
444.4789 54.72068
444.9610 59.19756
445.4431 62.70971
445.9252 63.97509
446.4073 61.76976
446.8894 56.60133
447.3716 50.01938
447.8537 41.16641
448.3358 33.06144
448.8179 27.11614
449.3000 22.54477
449.7821 18.59081
450.2643 15.05776
450.7464 12.33269
451.2285 10.92497
451.7106 10.67415
452.1927 10.88751
452.6748 11.53341
453.1570 12.39639
453.6391 13.18808
454.1212 13.96550
454.6033 15.13456
455.0854 16.63237
455.5675 18.66889
456.0497 21.55305
456.5318 25.20384
457.0139 29.27863
457.4960 33.75082
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